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

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