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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at MP2/6-31+G**
Scale factor How many Source
Molecules Vibrations
0.941 ± 0.031 270 2689 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CF3CN Acetonitrile, trifluoro- 1 A1 2196 2275 1.036 1 1
    2 A1 1258 1227 0.975 1 2
    3 A1 804 802 0.997 1 3
    4 A1 520 522 1.003 1 4
    5 E 1212 1214 1.001 1 5
    6 E 614 618 1.006 1 6
    7 E 452 463 1.025 1 7
    8 E 178 196 1.102 1 8
MgO magnesium oxide 1 Σ 997 785 0.788 2 9
CN Cyano radical 1 Σ 2857 2069 0.724 3 10
CH Methylidyne 1 Σ 3293 3145 0.955 4 11
OH Hydroxyl radical 1 Σ 3823 3738 0.978 5 12
CCl carbon monochloride 1 Σ 906 877 0.968 6 13
H2 Hydrogen diatomic 1 Σg 4609 4401 0.955 7 14
NaOH sodium hydroxide 1 Σ 4003 3637 0.909 8 15
    2 Σ 545 540 0.992 8 16
    3 Π 317 300 0.945 8 17
BeO beryllium oxide 1 Σ 1379 1457 1.057 9 18
ClFO3 Perchloryl fluoride 1 A1 1084 1061 0.978 10 19
    2 A1 646 715 1.107 10 20
    3 A1 483 549 1.136 10 21
    4 E 1334 1315 0.986 10 22
    5 E 536 589 1.098 10 23
    6 E 346 405 1.170 10 24
CO Carbon monoxide 1 Σ 2107 2170 1.030 11 25
CH3F Methyl fluoride 1 A1 3145 2930 0.932 12 26
    2 A1 1524 1464 0.960 12 27
    3 A1 1055 1049 0.995 12 28
    4 E 3262 3006 0.922 12 29
    5 E 1551 1467 0.946 12 30
    6 E 1213 1182 0.975 12 31
C3O2 Carbon suboxide 1 Σg 2223 2196 0.988 13 32
    2 Σg 773 786 1.017 13 33
    3 Σu 2456 2258 0.919 13 34
    4 Σu 1598 1573 0.984 13 35
    5 Πg 567 573 1.010 13 36
    6 Πu 583 550 0.944 13 37
    7 Πu 136 61 0.449 13 38
CH3CF3 Ethane, 1,1,1-trifluoro- 1 A1 3158 2974 0.942 14 39
    2 A1 1482 1412 0.953 14 40
    3 A1 1323 1278 0.966 14 41
    4 A1 833 828 0.994 14 42
    5 A1 598 606 1.014 14 43
    6 A2 253 225 0.889 14 44
    7 E 3271 3042 0.930 14 45
    8 E 1532 1450 0.946 14 46
    9 E 1253 1230 0.982 14 47
    10 E 996 964 0.968 14 48
    11 E 530 540 1.018 14 49
    12 E 365 365 0.999 14 50
Cl2 Chlorine diatomic 1 Σg 542 560 1.033 15 51
C3H3N3 1,3,5-Triazine 1 A1' 3279 3042 0.928 16 52
    2 A1' 1144 1132 0.990 16 53
    3 A1' 1014 992 0.979 16 54
    4 A2' 1423 1278 0.898 16 55
    5 A2' 1254 1068 0.852 16 56
    6 A2" 909 925 1.018 16 57
    7 A2" 753 737 0.979 16 58
    8 E' 3275 3056 0.933 16 59
    9 E' 1611 1555 0.965 16 60
    10 E' 1463 1410 0.964 16 61
    11 E' 1205 1176 0.976 16 62
    12 E' 687 657 0.957 16 63
    13 E" 1015 830 0.818 16 64
    14 E" 345 340 0.986 16 65
C8H8 cubane 1 A1g 3211 2995 0.933 17 66
    2 A1g 1039 1002 0.965 17 67
    3 A2u 3174 2978 0.938 17 68
    4 A2u 974 839 0.862 17 69
    5 Eg 1143 1083 0.948 17 70
    6 Eg 939 912 0.971 17 71
    7 Eu 1089 1151 1.056 17 72
    8 Eu 574 617 1.074 17 73
    9 T1g 1164 1130 0.971 17 74
    10 T1u 3193 2978 0.933 17 75
    11 T1u 1292 1230 0.952 17 76
    12 T1u 880 853 0.969 17 77
    13 T2g 3185 2970 0.933 17 78
    14 T2g 1217 1182 0.971 17 79
    15 T2g 833 821 0.986 17 80
    16 T2g 639 665 1.041 17 81
    17 T2u 1082 1036 0.957 17 82
    18 T2u 849 829 0.977 17 83
C5H12 Pentane 1 A1 3206 2973 0.927 18 84
    2 A1 3110 2892 0.930 18 85
    3 A1 3106 2866 0.923 18 86
    4 A1 3086 2866 0.929 18 87
    5 A1 1554 1480 0.952 18 88
    6 A1 1540 1463 0.950 18 89
    7 A1 1530 1450 0.948 18 90
    8 A1 1456 1379 0.947 18 91
    9 A1 1400 1346 0.961 18 92
    10 A1 1196 1144 0.956 18 93
    11 A1 1089 1036 0.952 18 94
    12 A1 900 867 0.963 18 95
    13 A1 408 401 0.983 18 96
    14 A1 181 179 0.991 18 97
    15 A2 3203 2967 0.926 18 98
    16 A2 3152 2908 0.923 18 99
    17 A2 1544 1462 0.947 18 100
    18 A2 1353 1346 0.995 18 101
    19 A2 1298 1269 0.978 18 102
    20 A2 1011 993 0.982 18 103
    21 A2 784 766 0.977 18 104
    22 A2 260 210 0.807 18 105
    23 A2 103 131 1.267 18 106
    24 B1 3203 2965 0.926 18 107
    25 B1 3165 2930 0.926 18 108
    26 B1 3131 2930 0.936 18 109
    27 B1 1544 1469 0.952 18 110
    28 B1 1351 1303 0.964 18 111
    29 B1 1244 1170 0.941 18 112
    30 B1 887 858 0.968 18 113
    31 B1 746 727 0.975 18 114
    32 B1 249 215 0.863 18 115
    33 B1 116 88 0.760 18 116
    34 B2 3205 2965 0.925 18 117
    35 B2 3110 2879 0.926 18 118
    36 B2 3101 2866 0.924 18 119
    37 B2 1548 1476 0.953 18 120
    38 B2 1532 1456 0.950 18 121
    39 B2 1453 1389 0.956 18 122
    40 B2 1443 1379 0.955 18 123
    41 B2 1315 1269 0.965 18 124
    42 B2 1120 1073 0.958 18 125
    43 B2 1073 1024 0.955 18 126
    44 B2 958 910 0.950 18 127
    45 B2 404 406 1.005 18 128
SiN Silicon nitride 1 Σ 1478 1151 0.779 19 129
C2 Carbon diatomic 1 Σg 1893 1855 0.980 20 130
CP Carbon monophosphide 1 Σ 1210 1240 1.024 21 131
CF4 Carbon tetrafluoride 1 A1 898 909 1.012 22 132
    2 E 425 435 1.024 22 133
    3 T2 1284 1280 0.997 22 134
    4 T2 617 631 1.023 22 135
CH3CHClCH3 Propane, 2-chloro- 1 A' 3233 3005 0.929 23 136
    2 A' 3216 2955 0.919 23 137
    3 A' 3169 2927 0.924 23 138
    4 A' 3120 2878 0.922 23 139
    5 A' 1548 1472 0.951 23 140
    6 A' 1536 1454 0.946 23 141
    7 A' 1466 1390 0.948 23 142
    8 A' 1348 1270 0.942 23 143
    9 A' 1224 1163 0.950 23 144
    10 A' 1120 1065 0.951 23 145
    11 A' 936 888 0.948 23 146
    12 A' 673 633 0.941 23 147
    13 A' 435 418 0.961 23 148
    14 A' 348 336 0.966 23 149
    15 A' 286 253 0.886 23 150
    16 A" 3231 2997 0.928 23 151
    17 A" 3211 2985 0.930 23 152
    18 A" 3117 2947 0.945 23 153
    19 A" 1528 1472 0.963 23 154
    20 A" 1524 1454 0.954 23 155
    21 A" 1450 1377 0.950 23 156
    22 A" 1389 1334 0.960 23 157
    23 A" 1188 1123 0.946 23 158
    24 A" 983 972 0.988 23 159
    25 A" 962 936 0.973 23 160
    26 A" 334 317 0.950 23 161
    27 A" 253 276 1.093 23 162
BeF Beryllium monofluoride 1 Σ 1207 1247 1.033 24 163
BeH beryllium monohydride 1 Σ 2152 2061 0.958 25 164
BH Boron monohydride 1 Σ 2484 2367 0.953 26 165
NH Imidogen 1 Σ 3451 3314 0.960 27 166
BeCl beryllium chloride 1 Σ 881 847 0.961 28 167
HCN Hydrogen cyanide 1 Σ 3514 3312 0.943 29 168
    2 Σ 2029 2089 1.030 29 169
    3 Π 695 712 1.024 29 170
CH3Cl Methyl chloride 1 A1 3161 2966 0.938 30 171
    2 A1 1458 1355 0.929 30 172
    3 A1 782 732 0.937 30 173
    4 E 3278 3042 0.928 30 174
    5 E 1525 1455 0.954 30 175
    6 E 1074 1015 0.945 30 176
CH4 Methane 1 A1 3120 2917 0.935 31 177
    2 E 1600 1534 0.959 31 178
    3 T2 3265 3019 0.925 31 179
    4 T2 1395 1306 0.936 31 180
PH phosphorus monohydride 1 Σ 2472 2364 0.956 32 181
    1 Σ 2497 2415 0.967 32 182
C6H6 Benzene 1 A1g 3278 3062 0.934 33 183
    2 A1g 1020 992 0.973 33 184
    3 A2g 1392 1326 0.953 33 185
    4 A2u 675 673 0.997 33 186
    5 B1u 3243 3068 0.946 33 187
    6 B1u 1017 1010 0.993 33 188
    7 B2g 879 995 1.132 33 189
    8 B2g 292 703 2.411 33 190
    9 B2u 1465 1310 0.894 33 191
    10 B2u 1195 1150 0.962 33 192
    11 E1g 837 849 1.014 33 193
    12 E1u 3268 3063 0.937 33 194
    13 E1u 1531 1486 0.971 33 195
    14 E1u 1075 1038 0.966 33 196
    15 E2g 3253 3047 0.937 33 197
    16 E2g 1662 1596 0.960 33 198
    17 E2g 1218 1178 0.967 33 199
    18 E2g 616 606 0.984 33 200
    19 E2u 897 975 1.087 33 201
    20 E2u 377 410 1.087 33 202
CH3OH Methyl alcohol 1 A' 3897 3681 0.945 34 203
    2 A' 3249 3000 0.923 34 204
    3 A' 3102 2844 0.917 34 205
    4 A' 1562 1477 0.946 34 206
    5 A' 1523 1455 0.956 34 207
    6 A' 1377 1345 0.977 34 208
    7 A' 1090 1060 0.973 34 209
    8 A' 1065 1033 0.970 34 210
    9 A" 3180 2960 0.931 34 211
    10 A" 1549 1477 0.953 34 212
    11 A" 1199 1165 0.972 34 213
    12 A" 326 200 0.614 34 214
CCl4 Carbon tetrachloride 1 A1 478 459 0.961 35 215
    2 E 225 217 0.963 35 216
    3 T2 826 776 0.939 35 217
    4 T2 333 314 0.943 35 218
SF6 Sulfur Hexafluoride 1 A1g 735 774 1.052 36 219
    2 Eg 631 642 1.017 36 220
    3 T1u 943 948 1.005 36 221
    4 T1u 575 616 1.071 36 222
    5 T2g 484 525 1.086 36 223
    6 T2u 320 347 1.083 36 224
CS carbon monosulfide 1 Σ 1316 1285 0.977 37 225
CH Methylidyne 1 Σ 2985 2861 0.958 38 226
CF Fluoromethylidyne 1 Σ 1278 1308 1.024 39 227
PN Phosphorus mononitride 1 Σ 1159 1337 1.154 40 228
HCP HCP 1 Σ 3416 3217 0.942 41 229
    2 Σ 1247 1278 1.025 41 230
    3 Π 672 674 1.004 41 231
HBO Boron hydride oxide 1 Σ 2976 2850 0.958 42 232
    2 Σ 1803 1826 1.012 42 233
    3 Π 770 756 0.983 42 234
LiCl lithium chloride 1 Σ 629 643 1.023 43 235
LiH Lithium Hydride 1 Σ 1416 1405 0.993 44 236
SiO2 silicon dioxide 2 Σu 1412 1416 1.003 45 237
    3 Πu 215 273 1.268 45 238
NaH sodium hydride 1 Σ 1191 1172 0.984 46 239
HCl Hydrogen chloride 1 Σ 3112 2991 0.961 47 240
NaCl Sodium Chloride 1 Σ 363 365 1.006 48 241
PF5 Phosphorus pentafluoride 1 A1' 778 816 1.049 49 242
    2 A1' 644 648 1.006 49 243
    3 A2" 959 947 0.988 49 244
    4 A2" 540 575 1.065 49 245
    5 E' 1005 1024 1.019 49 246
    6 E' 503 533 1.060 49 247
    7 E' 163 174 1.068 49 248
    8 E" 477 520 1.089 49 249
HF Hydrogen fluoride 1 Σ 4116 4138 1.006 50 250
NaF sodium fluoride 1 Σ 511 536 1.049 51 251
MgH2 magnesium dihydride 2 Σu 1658 1572 0.948 52 252
    3 Πu 456 440 0.964 52 253
PCl3 Phosphorus trichloride 1 A1 522 504 0.966 53 254
    2 A1 268 252 0.940 53 255
    3 E 518 482 0.931 53 256
    4 E 186 198 1.066 53 257
F2 Fluorine diatomic 1 Σg 963 917 0.952 54 258
SiF4 Silicon tetrafluoride 1 A1 771 800 1.038 55 259
    2 E 252 268 1.062 55 260
    3 T2 1007 1032 1.025 55 261
    4 T2 376 389 1.034 55 262
AlF3 Aluminum trifluoride 1 A1' 681 690 1.014 56 263
    2 A2" 298 297 0.997 56 264
    3 E' 946 935 0.988 56 265
    4 E' 243 263 1.082 56 266
BeH2 beryllium dihydride 2 Σu 2318 2159 0.932 57 267
    3 Πu 731 698 0.955 57 268
LiF lithium fluoride 1 Σ 864 911 1.053 58 269
ClF Chlorine monofluoride 1 Σ 779 783 1.006 59 270
PH3 Phosphine 1 A1 2528 2323 0.919 60 271
    2 A1 1074 992 0.924 60 272
    3 E 2543 2328 0.915 60 273
    4 E 1181 1118 0.947 60 274
SiH4 Silane 1 A1 2343 2187 0.933 61 275
    2 E 1019 975 0.957 61 276
    3 T2 2352 2191 0.932 61 277
    4 T2 975 914 0.937 61 278
N2O Nitrous oxide 1 Σ 2218 2224 1.003 62 279
    2 Σ 1280 1285 1.004 62 280
    3 Π 551 589 1.070 62 281
Cl3PO Phosphoryl chloride 1 A1 1307 1322 1.012 63 282
    2 A1 488 481 0.985 63 283
    3 A1 272 266 0.978 63 284
    4 E 606 590 0.973 63 285
    5 E 333 333 0.999 63 286
    6 E 189 187 0.987 63 287
SiCl4 Silane, tetrachloro- 1 A1 433 424 0.979 64 288
    2 E 149 150 1.006 64 289
    3 T2 641 621 0.969 64 290
    4 T2 226 221 0.979 64 291
PCl5 Phosphorus pentachloride 1 A1' 400 395 0.987 65 292
    2 A1' 290 370 1.276 65 293
    3 A2" 464 465 1.002 65 294
    4 A2" 311 299 0.961 65 295
    5 E' 588 592 1.007 65 296
    6 E' 276 273 0.991 65 297
    7 E' 95 100 1.055 65 298
    8 E" 267 261 0.979 65 299
SiO Silicon monoxide 1 Σ 1159 1242 1.071 66 300
SiF silicon monofluoride 1 Σ 816 857 1.050 67 301
MgS magnesium sulfide 1 Σ 556 529 0.951 68 302
P2 Phosphorus diatomic 1 Σg 714 781 1.094 69 303
P4 Phosphorus tetramer 1 A1 626 601 0.960 70 304
    2 E 362 361 0.996 70 305
    3 T2 471 467 0.991 70 306
BS boron sulfide 1 Σ 1223 1180 0.965 71 307
AlS Aluminum sulfide 1 Σ 703 617 0.878 72 308
NaO sodium monoxide 1 Σ 461 492 1.068 73 309
SiS silicon monosulfide 1 Σ 753 750 0.996 74 310
BO boron monoxide 1 Σ 1903 1885 0.991 75 311
Si2 Silicon diatomic 1 Σg 553 511 0.924 76 312
S2 Sulfur diatomic 1 Σg 695 726 1.044 77 313
AlCl Aluminum monochloride 1 Σ 491 482 0.982 78 314
AlF Aluminum monofluoride 1 Σ 765 802 1.049 79 315
BeS beryllium sulfide 1 Σ 1020 998 0.979 80 316
NH Imidogen 1 Σ 3420 3283 0.960 81 317
SiH Silylidyne 1 Σ 2137 2043 0.956 82 318
SO Sulfur monoxide 1 Σ 1097 1151 1.049 83 319
    1 Σ 960 1069 1.113 83 320
SH Mercapto radical 1 Σ 2812 2696 0.959 84 321
SiCl Clorosilylidyne 1 Σ 539 536 0.994 85 322
NF nitrogen fluoride 1 Σ 1135 1141 1.005 86 323
AlH aluminum monohydride 1 Σ 1755 1682 0.958 87 324
MgF Magnesium monofluoride 1 Σ 682 712 1.043 88 325
MgCl magnesium monochloride 1 Σ 465 462 0.993 89 326
ClO Monochlorine monoxide 1 Σ 845 854 1.010 90 327
SCl sulfur monochloride 1 Σ 570 575 1.009 91 328
PF phosphorus monofluoride 1 Σ 811 847 1.044 92 329
SF Monosulfur monofluoride 1 Σ 817 838 1.026 93 330
PCl phosphorus chloride 1 Σ 546 577 1.058 94 331
BCl boron monochloride 1 Σ 888 840 0.946 95 332
B2O2 Diboron dioxide 1 Σg 2049 2060 1.006 96 333
    2 Σg 619 585 0.945 96 334
    3 Σu 1871 1898 1.014 96 335
    4 Πg 498 410 0.824 96 336
    5 Πu 215 213 0.991 96 337
LiO lithium oxide 1 Σ 782 815 1.042 97 338
N2 Nitrogen diatomic 1 Σg 2173 2359 1.085 98 339
CF3 Trifluoromethyl radical 1 A1 1095 1089 0.994 99 340
    2 A1 693 701 1.011 99 341
    3 E 1260 1260 1.000 99 342
    4 E 497 509 1.023 99 343
CH3SiH3 methyl silane 1 A1 3123 2898 0.928 100 344
    2 A1 2325 2166 0.932 100 345
    3 A1 1352 1260 0.932 100 346
    4 A1 992 940 0.947 100 347
    5 A1 715 700 0.978 100 348
    6 A2 206 187 0.907 100 349
    7 E 3226 2982 0.924 100 350
    8 E 2328 2169 0.932 100 351
    9 E 1501 1403 0.935 100 352
    10 E 1008 980 0.972 100 353
    11 E 921 868 0.942 100 354
    12 E 532 540 1.016 100 355
ClCN chlorocyanogen 1 Σ 2141 2216 1.035 101 356
    2 Σ 753 744 0.988 101 357
    3 Π 326 378 1.158 101 358
C5H12 Propane, 2,2-dimethyl- 1 A1 3101 2909 0.938 102 359
    2 A1 1473 1381 0.938 102 360
    3 A1 755 733 0.971 102 361
    4 A2 197 198 1.005 102 362
    5 E 3189 2955 0.927 102 363
    6 E 1528 1451 0.949 102 364
    7 E 1113 999 0.898 102 365
    8 E 338 335 0.992 102 366
    9 T1 3188 2975 0.933 102 367
    10 T1 1521 1461 0.961 102 368
    11 T1 981 932 0.950 102 369
    12 T1 283 203 0.717 102 370
    13 T2 3194 2959 0.926 102 371
    14 T2 3093 2876 0.930 102 372
    15 T2 1557 1475 0.947 102 373
    16 T2 1434 1372 0.957 102 374
    17 T2 1320 1256 0.952 102 375
    18 T2 969 925 0.955 102 376
    19 T2 423 418 0.988 102 377
OCS Carbonyl sulfide 1 Σ 2082 2062 0.991 103 378
    2 Σ 899 859 0.955 103 379
    3 Π 483 520 1.077 103 380
C2N2 Cyanogen 1 Σg 2244 2330 1.038 104 381
    2 Σg 863 846 0.980 104 382
    3 Σu 2053 2158 1.051 104 383
    4 Πg 459 503 1.095 104 384
    5 Πu 226 234 1.038 104 385
CO2 Carbon dioxide 1 Σg 1319 1333 1.011 105 386
    2 Σu 2413 2349 0.973 105 387
    3 Πu 636 667 1.049 105 388
C6H14 Hexane 1 Ag 3205 2966 0.926 106 389
    2 Ag 3110 2877 0.925 106 390
    3 Ag 3103 2863 0.923 106 391
    4 Ag 3085 2852 0.925 106 392
    5 Ag 1549 1460 0.942 106 393
    6 Ag 1536 1460 0.951 106 394
    7 Ag 1528 1440 0.943 106 395
    8 Ag 1454 1397 0.960 106 396
    9 Ag 1443 1366 0.946 106 397
    10 Ag 1367 1305 0.955 106 398
    11 Ag 1192 1140 0.956 106 399
    12 Ag 1116 1065 0.954 106 400
    13 Ag 1055 1007 0.954 106 401
    14 Ag 931 901 0.967 106 402
    15 Ag 375 371 0.988 106 403
    16 Ag 302 305 1.009 106 404
    17 Au 3203 2967 0.926 106 405
    18 Au 3165 2936 0.928 106 406
    19 Au 3140 2920 0.930 106 407
    20 Au 1543 1460 0.946 106 408
    21 Au 1359 1303 0.959 106 409
    22 Au 1283 1222 0.952 106 410
    23 Au 1029 1010 0.981 106 411
    24 Au 827 824 0.996 106 412
    25 Au 743 726 0.978 106 413
    26 Au 259 216 0.833 106 414
    27 Au 100 94 0.944 106 415
    28 Au 72 61 0.851 106 416
    29 Bg 3203 2966 0.926 106 417
    30 Bg 3157 2908 0.921 106 418
    31 Bg 3128 2908 0.930 106 419
    32 Bg 1544 1460 0.946 106 420
    33 Bg 1349 1305 0.967 106 421
    34 Bg 1334 1283 0.962 106 422
    35 Bg 1242 1168 0.941 106 423
    36 Bg 927 894 0.964 106 424
    37 Bg 762 740 0.971 106 425
    38 Bg 248 208 0.839 106 426
    39 Bg 146 125 0.855 106 427
    40 Bu 3205 2967 0.926 106 428
    41 Bu 3110 2884 0.927 106 429
    42 Bu 3105 2867 0.923 106 430
    43 Bu 3089 2851 0.923 106 431
    44 Bu 1554 1476 0.950 106 432
    45 Bu 1542 1465 0.950 106 433
    46 Bu 1529 1452 0.950 106 434
    47 Bu 1454 1387 0.954 106 435
    48 Bu 1423 1375 0.966 106 436
    49 Bu 1292 1249 0.966 106 437
    50 Bu 1111 1061 0.955 106 438
    51 Bu 1091 1035 0.948 106 439
    52 Bu 920 888 0.965 106 440
    53 Bu 474 470 0.991 106 441
    54 Bu 132 139 1.050 106 442
CS2 Carbon disulfide 1 Σg 683 658 0.963 107 443
    2 Σu 1629 1535 0.942 107 444
    3 Πu 381 397 1.041 107 445
CH3CN Acetonitrile 1 A1 3143 2954 0.940 108 446
    2 A1 2218 2267 1.022 108 447
    3 A1 1455 1385 0.952 108 448
    4 A1 939 920 0.980 108 449
    5 E 3245 3009 0.927 108 450
    6 E 1522 1448 0.951 108 451
    7 E 1082 1041 0.962 108 452
    8 E 334 362 1.084 108 453
CH3CCl3 Ethane, 1,1,1-trichloro- 1 A1 3140 2951 0.940 109 454
    2 A1 1465 1386 0.946 109 455
    3 A1 1129 1075 0.952 109 456
    4 A1 547 526 0.961 109 457
    5 A1 364 344 0.946 109 458
    6 A2 332 214 0.644 109 459
    7 E 3251 3014 0.927 109 460
    8 E 1519 1457 0.959 109 461
    9 E 1143 1088 0.952 109 462
    10 E 769 724 0.941 109 463
    11 E 361 351 0.973 109 464
    12 E 251 239 0.951 109 465
MgH magnesium monohydride 1 Σ 1545 1493 0.966 110 466
Li2 Lithium diatomic 1 Σg 339 351 1.038 111 467
HBS hydrogen boron sulfide 1 Σ 2915 2736 0.938 112 468
    2 Σ 1217 1172 0.963 112 469
Na2 Sodium diatomic 1 Σg 158 159 1.004 113 470

How do we calculate the scaling factor?


Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

250
200
150
100
50
0
0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35
Ratio of experimental frequency to calculated frequency