148
S. Rashev and D.C. Moule
Table 8.2 A set of adjusted
quartic force constants,
determined in this work,
using our vibrational code
[equilibrium configuration:
r(C–O) = 1.2096 Å,
r(C–H) = 1.1033 Å,
∠(H–C–H) = 116.19 deg]
F11 = 3.0049422
F1113 = 0.0435328
F22 = 9.5205955
F1122 = −1.3352289
F33 = 0.83487867
F1123 = −1.1744012
F44 = 0.1305192
F1133 = −0.2543632
F55 = 2.9252182
F1144 = −.0422238
F66 = 0.4132887
F1155 = −.2210200
F12 = 1.0322378
F1156 = 0.31075900
F13 = −0.2385655
F1166 = −0.1931805
F23 = 0.7845680
F1222 = −0.3903829
F56 = 0.1283040
F1223 = −7.1392288
F111 = −0.3338075
F1233 = 3.32196713
F112 = 1.4975541
F1244 = 0.05576686
F113 = 1.0129728
F1255 = −10.5728899
F122 = −0.1992566
F1256 = −6.94089592
F123 = 0.8324351
F1266 = 1.671599806
F133 = −0.5153881
F1333 = 0.408204336
F144 = −0.08179475
F1344 = 0.053017191
F155 = −2.0146801
F1355 = 0.9230410
F156 = 0.675122
F1356 = 0.9919296
F166 = −0.1216545
F1366 = 0.5599576
F222 = −6.5754184
F2222 = −7.5345681
F223 = 0.21434682
F2223 = −1.5646255
F233 = −0.0618665
F2233 = −1.3061651
F244 = −0.3294825
F2244 = −0.2222958
F255 = 3.50491397
F2255 = −1.3966364
F256 = −0.8697603
F2256 = 20.0713766
F266 = −0.9656138
F2266 = −0.64347064
F333 = 0.3176335
F2333 = 0.23759968
F344 = 0.0881654
F2344 = 0.01078432
F355 = −1.1731703
F2355 = −7.4242240
F356 = 0.0434476
F2356 = −2.4665830
F366 = −0.3536357
F2366 = 0.87704112
F1111 = −0.8396216
F3333 = 0.18653205
F1112 = −0.9988350
F3344 = 0.06039921
F3355 = −1.5720053
F4466 = −0.0663805
F3356 = −2.4342667
F5555 = 0.3666690
F3366 = −0.0918158
F5556 = 3.2674870
F4444 = 0.01642359
F5566 = −0.3661640
F4455 = −0.2304280
F5666 = −0.3584239
F4456 = −0.0743773
F6666 = 0.04302172