National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at CCSD/6-31G*

Scale factor How many Source
Molecules Vibrations
0.944 ± 0.080 148 718 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2984 2782 0.932 1 1
    2 A1 1832 1746 0.953 1 2
    3 A1 1579 1500 0.950 1 3
    4 B1 1203 1167 0.970 1 4
    5 B2 3051 2843 0.932 1 5
    6 B2 1296 1249 0.964 1 6
HCOOH Formic acid 1 A' 3701 3570 0.965 2 7
    2 A' 3142 2943 0.937 2 8
    3 A' 1880 1770 0.942 2 9
    4 A' 1446 1387 0.959 2 10
    5 A' 1358 1229 0.905 2 11
    6 A' 1172 1105 0.943 2 12
    7 A' 636 625 0.983 2 13
    8 A" 1071 1033 0.965 2 14
    9 A" 699 638 0.913 2 15
CH3OH Methyl alcohol 1 A' 3774 3681 0.975 3 16
    2 A' 3168 3000 0.947 3 17
    3 A' 3037 2844 0.937 3 18
    4 A' 1562 1477 0.945 3 19
    5 A' 1528 1455 0.952 3 20
    6 A' 1425 1345 0.944 3 21
    7 A' 1111 1060 0.954 3 22
    8 A' 1086 1033 0.951 3 23
    9 A" 3091 2960 0.958 3 24
    10 A" 1549 1477 0.954 3 25
    11 A" 1198 1165 0.973 3 26
    12 A" 349 200 0.572 3 27
CH4 Methane 1 A1 3069 2917 0.950 4 28
    2 E 1603 1534 0.957 4 29
    3 T2 3190 3019 0.946 4 30
    4 T2 1401 1306 0.932 4 31
C2H6 Ethane 1 A1g 3071 2954 0.962 5 32
    2 A1g 1485 1388 0.935 5 33
    3 A1g 1040 995 0.956 5 34
    4 A1u 321 289 0.899 5 35
    5 A2u 3069 2896 0.943 5 36
    6 A2u 1457 1379 0.947 5 37
    7 Eg 3131 2969 0.948 5 38
    8 Eg 1552 1468 0.946 5 39
    9 Eg 1262 1190 0.943 5 40
    10 Eu 3152 2985 0.947 5 41
    11 Eu 1557 1469 0.943 5 42
    12 Eu 843 822 0.975 5 43
C2H4 Ethylene 1 Ag 3192 3026 0.948 6 44
    2 Ag 1721 1623 0.943 6 45
    3 Ag 1403 1342 0.956 6 46
    4 Au 1058 1023 0.967 6 47
    5 B1u 3173 2989 0.942 6 48
    6 B1u 1510 1444 0.956 6 49
    7 B2g 937 940 1.002 6 50
    8 B2u 3273 3105 0.949 6 51
    9 B2u 845 826 0.977 6 52
    10 B3g 3250 3086 0.950 6 53
    11 B3g 1259 1217 0.966 6 54
    12 B3u 978 949 0.970 6 55
C2H2 Acetylene 1 Σg 3543 3374 0.952 7 56
    2 Σg 2061 1974 0.958 7 57
    3 Σu 3445 3289 0.955 7 58
    4 Πg 422 612 1.452 7 59
    5 Πu 751 730 0.972 7 60
CH3Cl Methyl chloride 1 A1 3117 2966 0.952 8 61
    2 A1 1452 1355 0.933 8 62
    3 A1 767 732 0.954 8 63
    4 E 3218 3042 0.945 8 64
    5 E 1531 1455 0.950 8 65
    6 E 1074 1015 0.945 8 66
CH3NH2 methyl amine 1 A' 3485 3361 0.964 9 67
    2 A' 3112 2961 0.951 9 68
    3 A' 3019 2820 0.934 9 69
    4 A' 1732 1623 0.937 9 70
    5 A' 1550 1473 0.951 9 71
    6 A' 1506 1430 0.950 9 72
    7 A' 1220 1130 0.926 9 73
    8 A' 1093 1044 0.955 9 74
    9 A' 919 780 0.849 9 75
    10 A" 3572 3427 0.959 9 76
    11 A" 3153 2985 0.947 9 77
    12 A" 1567 1485 0.948 9 78
    13 A" 1394 1335 0.958 9 79
    14 A" 997     9 80
    15 A" 338 268 0.793 9 81
HCN Hydrogen cyanide 1 Σ 3489 3312 0.949 10 82
    2 Σ 2181 2089 0.958 10 83
    3 Π 730 712 0.975 10 84
CH3SH Methanethiol 1 A' 3189 3000 0.941 11 85
    2 A' 3097 2931 0.946 11 86
    3 A' 2718 2597 0.956 11 87
    4 A' 1539 1475 0.958 11 88
    5 A' 1436 1335 0.930 11 89
    6 A' 1143 1074 0.940 11 90
    7 A' 830 803 0.967 11 91
    8 A' 746 708 0.949 11 92
    9 A" 3186 3000 0.941 11 93
    10 A" 1526 1430 0.937 11 94
    11 A" 1022 976 0.955 11 95
C3H8 Propane 1 A1 3141 2977 0.948 12 96
    2 A1 3064 2962 0.967 12 97
    3 A1 3061 2887 0.943 12 98
    4 A1 1565 1476 0.943 12 99
    5 A1 1545 1462 0.946 12 100
    6 A1 1475 1392 0.944 12 101
    7 A1 1215 1158 0.953 12 102
    8 A1 906 869 0.959 12 103
    9 A1 378 369 0.977 12 104
    10 A2 3130 2967 0.948 12 105
    11 A2 1541 1451 0.941 12 106
    12 A2 1350 1278 0.946 12 107
    13 A2 934 940 1.006 12 108
    14 A2 230 216 0.941 12 109
    15 B1 3140 2973 0.947 12 110
    16 B1 3093 2968 0.960 12 111
    17 B1 1558 1472 0.945 12 112
    18 B1 1259 1192 0.947 12 113
    19 B1 768 748 0.974 12 114
    20 B1 285 268 0.941 12 115
    21 B2 3138 2968 0.946 12 116
    22 B2 3060 2887 0.943 12 117
    23 B2 1548 1464 0.946 12 118
    24 B2 1464 1378 0.941 12 119
    25 B2 1413 1338 0.947 12 120
    26 B2 1101 1054 0.957 12 121
    27 B2 956 922 0.965 12 122
CH3CCH propyne 1 A1 3496 3334 0.954 13 123
    2 A1 3077 2918 0.948 13 124
    3 A1 2241 2124 0.948 13 125
    4 A1 1466 1382 0.943 13 126
    5 A1 955 931 0.975 13 127
    6 E 3152 3008 0.954 13 128
    7 E 1533 1452 0.947 13 129
    8 E 1079 1053 0.976 13 130
    9 E 542 633 1.168 13 131
    10 E 268 328 1.223 13 132
CH3CH2Cl Ethyl chloride 1 A' 3156 2967 0.940 14 133
    2 A' 3127 2946 0.942 14 134
    3 A' 3079 2881 0.936 14 135
    4 A' 1551 1463 0.943 14 136
    5 A' 1543 1448 0.938 14 137
    6 A' 1470 1385 0.942 14 138
    7 A' 1381 1289 0.934 14 139
    8 A' 1125 1081 0.961 14 140
    9 A' 1024 974 0.951 14 141
    10 A' 708 677 0.956 14 142
    11 A' 342 336 0.983 14 143
    12 A" 3190 3014 0.945 14 144
    13 A" 3166 2986 0.943 14 145
    14 A" 1536 1448 0.942 14 146
    15 A" 1317 1251 0.950 14 147
    16 A" 1127 974 0.864 14 148
    17 A" 810 786 0.970 14 149
    18 A" 274 251 0.915 14 150
CH2CHCl Ethene, chloro- 1 A' 3291 3121 0.948 15 151
    2 A' 3257 3086 0.948 15 152
    3 A' 3199 3030 0.947 15 153
    4 A' 1706 1608 0.943 15 154
    5 A' 1446 1368 0.946 15 155
    6 A' 1344 1279 0.952 15 156
    7 A' 1075 1030 0.958 15 157
    8 A' 747 720 0.964 15 158
    9 A' 405 395 0.974 15 159
    10 A" 984 941 0.957 15 160
    11 A" 918 896 0.976 15 161
    12 A" 634 620 0.977 15 162
CH2CHF Ethene, fluoro- 1 A' 3310 3115 0.941 16 163
    2 A' 3252 3080 0.947 16 164
    3 A' 3213 3052 0.950 16 165
    4 A' 1756 1654 0.942 16 166
    5 A' 1457 1380 0.947 16 167
    6 A' 1360 1306 0.960 16 168
    7 A' 1201 1156 0.962 16 169
    8 A' 962 929 0.966 16 170
    9 A' 485 483 0.996 16 171
    10 A" 966 940 0.973 16 172
    11 A" 871 863 0.991 16 173
    12 A" 730 711 0.974 16 174
CH3CN Acetonitrile 1 A1 3095 2954 0.954 17 175
    2 A1 2371 2267 0.956 17 176
    3 A1 1465 1385 0.945 17 177
    4 A1 942 920 0.977 17 178
    5 E 3180 3009 0.946 17 179
    6 E 1526 1448 0.949 17 180
    7 E 1090 1041 0.955 17 181
    8 E 362 362 1.001 17 182
CH3CHO Acetaldehyde 1 A' 3191 3014 0.945 18 183
    2 A' 3072 2923 0.952 18 184
    3 A' 2973 2716 0.914 18 185
    4 A' 1847 1743 0.944 18 186
    5 A' 1517 1433 0.944 18 187
    6 A' 1468 1395 0.951 18 188
    7 A' 1436 1352 0.942 18 189
    8 A' 1163 1114 0.958 18 190
    9 A' 924 867 0.938 18 191
    10 A' 516 509 0.986 18 192
    11 A" 3140 2964 0.944 18 193
    12 A" 1522 1431 0.940 18 194
    13 A" 1167 1102 0.944 18 195
    14 A" 798 764 0.957 18 196
    15 A" 145 150 1.037 18 197
CH3CH2SH ethanethiol 1 A' 3154 2966 0.940 19 198
    2 A' 3101 2872 0.926 19 199
    3 A' 3077 2872 0.933 19 200
    4 A' 2716 2580 0.950 19 201
    5 A' 1555 1453 0.934 19 202
    6 A' 1546 1453 0.940 19 203
    7 A' 1470 1385 0.942 19 204
    8 A' 1367 1309 0.957 19 205
    9 A' 1151 1097 0.953 19 206
    10 A' 1032 978 0.947 19 207
    11 A' 896 870 0.970 19 208
    12 A' 707 660 0.934 19 209
    13 A' 314 332 1.058 19 210
    14 A" 3165 2966 0.937 19 211
    15 A" 3144 2930 0.932 19 212
    16 A" 1544 1453 0.941 19 213
    17 A" 1312 1269 0.967 19 214
    18 A" 1095 1049 0.958 19 215
    19 A" 815 745 0.914 19 216
CH2Cl2 Methylene chloride 1 A1 3167 2999 0.947 20 217
    2 A1 1520 1467 0.965 20 218
    3 A1 744 717 0.963 20 219
    4 A1 297 282 0.949 20 220
    5 A2 1237 1153 0.932 20 221
    6 B1 3241 3040 0.938 20 222
    7 B1 943 898 0.953 20 223
    8 B2 1366 1268 0.928 20 224
    9 B2 810 758 0.936 20 225
CH2F2 Methane, difluoro- 1 A1 3112 2948 0.947 21 226
    2 A1 1600 1508 0.942 21 227
    3 A1 1154 1111 0.963 21 228
    4 A1 526 529 1.005 21 229
    5 A2 1301 1262 0.970 21 230
    6 B1 3183 3014 0.947 21 231
    7 B1 1214 1178 0.971 21 232
    8 B2 1517 1435 0.946 21 233
    9 B2 1172 1090 0.930 21 234
HNCO Isocyanic acid 1 A' 3714 3538 0.953 22 235
    2 A' 2360 2269 0.961 22 236
    3 A' 1346 1327 0.986 22 237
    4 A' 804 777 0.966 22 238
    5 A' 561 577 1.029 22 239
    6 A" 619 656 1.061 22 240
CS2 Carbon disulfide 1 Σg 689 658 0.954 23 241
    2 Σu 1579 1535 0.972 23 242
    3 Πu 406 397 0.978 23 243
CH3SCH3 Dimethyl sulfide 1 A1 3176 2998 0.944 24 244
    2 A1 3076 2930 0.952 24 245
    3 A1 1540 1444 0.938 24 246
    4 A1 1443 1331 0.922 24 247
    5 A1 1098 973 0.886 24 248
    6 A1 729 695 0.953 24 249
    7 A1 279 282 1.009 24 250
    8 A2 3161 2952 0.934 24 251
    9 A2 1513 1420 0.938 24 252
    10 A2 1003 919 0.917 24 253
    12 B1 3156 2970 0.941 24 254
    13 B1 1524 1439 0.944 24 255
    14 B1 1039 973 0.936 24 256
    15 B1 190 182 0.960 24 257
    16 B2 3177 2998 0.944 24 258
    17 B2 3079 2930 0.952 24 259
    18 B2 1532 1444 0.943 24 260
    19 B2 1419 1315 0.927 24 261
    20 B2 959 903 0.942 24 262
    21 B2 786 743 0.946 24 263
C3H6 Cyclopropane 1 A1' 3183 3038 0.954 25 264
    2 A1' 1579 1479 0.937 25 265
    3 A1' 1255 1188 0.947 25 266
    4 A1" 1190 1126 0.946 25 267
    5 A2' 1123 1070 0.953 25 268
    6 A2" 3267 3103 0.950 25 269
    7 A2" 878 854 0.972 25 270
    8 E' 3172 3025 0.954 25 271
    9 E' 1521 1438 0.945 25 272
    10 E' 1113 1029 0.924 25 273
    11 E' 924 866 0.937 25 274
    12 E" 3249 3082 0.949 25 275
    13 E" 1249 1188 0.951 25 276
    14 E" 767 739 0.964 25 277
C2H4O Ethylene oxide 1 A1 3145 3006 0.956 26 278
    2 A1 1594 1467 0.921 26 279
    3 A1 1331 1267 0.952 26 280
    4 A1 1195 1146 0.959 26 281
    5 A1 924 857 0.927 26 282
    6 A2 3218 3063 0.952 26 283
    7 A2 1208 1050 0.869 26 284
    8 A2 1064 1020 0.958 26 285
    9 B1 3232 3065 0.948 26 286
    10 B1 1189 1146 0.964 26 287
    11 B1 838 797 0.951 26 288
    12 B2 3136 3006 0.959 26 289
    13 B2 1550 1459 0.941 26 290
    14 B2 1172 1159 0.989 26 291
    15 B2 883 824 0.933 26 292
CH3COOCH3 methyl acetate 1 A' 3208 3035 0.946 27 293
    2 A' 3208 3031 0.945 27 294
    3 A' 3099 2966 0.957 27 295
    4 A' 3096 2964 0.957 27 296
    5 A' 1873 1771 0.945 27 297
    6 A' 1547 1460 0.944 27 298
    7 A' 1526 1440 0.944 27 299
    8 A' 1516 1430 0.943 27 300
    9 A' 1455 1375 0.945 27 301
    10 A' 1339 1248 0.932 27 302
    11 A' 1239 1159 0.935 27 303
    12 A' 1118 1060 0.948 27 304
    13 A' 1021 980 0.960 27 305
    14 A' 885 844 0.953 27 306
    15 A' 658 639 0.971 27 307
    16 A' 432 429 0.994 27 308
    17 A' 294 303 1.031 27 309
    18 A" 3182 3005 0.944 27 310
    19 A" 3170 2994 0.945 27 311
    20 A" 1537 1460 0.950 27 312
    21 A" 1525 1430 0.938 27 313
    22 A" 1203 1187 0.987 27 314
    23 A" 1098 1036 0.943 27 315
    24 A" 612 607 0.992 27 316
    25 A" 182 187 1.030 27 317
    26 A" 162 136 0.838 27 318
    27 A" 69 110 1.600 27 319
CH2CHCH3 Propene 1 A' 3257 3090 0.949 28 320
    2 A' 3179 3013 0.948 28 321
    3 A' 3168 2991 0.944 28 322
    4 A' 3144 2954 0.939 28 323
    5 A' 3061 2871 0.938 28 324
    6 A' 1751 1650 0.943 28 325
    7 A' 1547 1470 0.950 28 326
    8 A' 1495 1420 0.950 28 327
    9 A' 1459 1378 0.945 28 328
    10 A' 1353 1297 0.959 28 329
    11 A' 1223 1171 0.958 28 330
    12 A' 971 963 0.992 28 331
    13 A' 951 920 0.968 28 332
    14 A' 431 428 0.994 28 333
    15 A" 3122 2954 0.946 28 334
    16 A" 1532 1443 0.942 28 335
    17 A" 1100 1045 0.950 28 336
    18 A" 1026 991 0.966 28 337
    19 A" 929 912 0.982 28 338
    20 A" 589 578 0.981 28 339
    21 A" 193 174 0.901 28 340
CH3OCH3 Dimethyl ether 1 A1 3168 2996 0.946 29 341
    2 A1 3026 2817 0.931 29 342
    3 A1 1569 1464 0.933 29 343
    4 A1 1536 1452 0.945 29 344
    5 A1 1299 1244 0.957 29 345
    6 A1 976 928 0.951 29 346
    7 A1 430 418 0.973 29 347
    8 A2 3074 2952 0.960 29 348
    9 A2 1533 1464 0.955 29 349
    10 A2 1187 1150 0.969 29 350
    11 A2 215 203 0.943 29 351
    12 B1 3071 2925 0.952 29 352
    13 B1 1544 1464 0.948 29 353
    14 B1 1225 1179 0.963 29 354
    15 B1 265 242 0.915 29 355
    16 B2 3166 2996 0.946 29 356
    17 B2 3015 2817 0.934 29 357
    18 B2 1551 1464 0.944 29 358
    19 B2 1502 1452 0.967 29 359
    20 B2 1241 1227 0.989 29 360
    21 B2 1149 1102 0.959 29 361
CO2 Carbon dioxide 1 Σg 1385 1333 0.962 30 362
    2 Σu 2442 2349 0.962 30 363
    3 Πu 659 667 1.011 30 364
C2H5N Aziridine 1 A' 3501 3338 0.953 31 365
    2 A' 3249 3079 0.948 31 366
    3 A' 3163 3015 0.953 31 367
    4 A' 1580 1482 0.938 31 368
    5 A' 1338 1237 0.924 31 369
    6 A' 1283 1211 0.944 31 370
    7 A' 1159 1090 0.941 31 371
    8 A' 1039 998 0.961 31 372
    9 A' 912 856 0.939 31 373
    10 A' 801 773 0.965 31 374
    11 A" 3237 3079 0.951 31 375
    12 A" 3155 3015 0.956 31 376
    13 A" 1543 1463 0.948 31 377
    14 A" 1313 1268 0.966 31 378
    15 A" 1187 1131 0.953 31 379
    16 A" 1142 1095 0.959 31 380
    17 A" 941 904 0.961 31 381
    18 A" 902 817 0.906 31 382
N2H4 Hydrazine 1 A 3566 3398 0.953 32 383
    2 A 3458 3329 0.963 32 384
    3 A 1748 1642 0.939 32 385
    4 A 1383 1275 0.922 32 386
    5 A 1161 1076 0.927 32 387
    6 A 904 780 0.863 32 388
    7 A 413 377 0.913 32 389
    8 B 3571 3350 0.938 32 390
    9 B 3445 3314 0.962 32 391
    10 B 1735 1628 0.939 32 392
    11 B 1346 1275 0.947 32 393
    12 B 1091 966 0.886 32 394
CH2CCH2 allene 1 A1 3178 3015 0.949 33 395
    2 A1 1526 1443 0.946 33 396
    3 A1 1114 1073 0.963 33 397
    4 B1 886 865 0.976 33 398
    5 B2 3176 3007 0.947 33 399
    6 B2 2072 1957 0.944 33 400
    7 B2 1474 1398 0.949 33 401
    8 E 3255 3086 0.948 33 402
    9 E 1052 999 0.950 33 403
    10 E 882 841 0.954 33 404
    11 E 361 355 0.984 33 405
CH2CO Ketene 1 A1 3238 3070 0.948 34 406
    2 A1 2244 2152 0.959 34 407
    3 A1 1460 1388 0.951 34 408
    4 A1 1186 1118 0.943 34 409
    5 B1 618 588 0.952 34 410
    6 B1 526 528 1.004 34 411
    7 B2 3337 3166 0.949 34 412
    8 B2 1029 977 0.949 34 413
    9 B2 444 433 0.976 34 414
OCS Carbonyl sulfide 1 Σ 2142 2062 0.963 35 415
    2 Σ 882 859 0.974 35 416
    3 Π 506 520 1.027 35 417
ClCN chlorocyanogen 1 Σ 2325 2216 0.953 36 418
    2 Σ 750 744 0.991 36 419
    3 Π 360 378 1.049 36 420
C5H8 1,4-Pentadiene 1 A 3256 3080 0.946 37 421
    2 A 3179 3012 0.947 37 422
    3 A 3167 3012 0.951 37 423
    4 A 3049 2900 0.951 37 424
    5 A 1749 1644 0.940 37 425
    6 A 1532 1433 0.935 37 426
    7 A 1487 1413 0.950 37 427
    8 A 1347 1295 0.962 37 428
    9 A 1293 1263 0.977 37 429
    10 A 1112 1120 1.007 37 430
    11 A 1027 995 0.968 37 431
    12 A 936 918 0.980 37 432
    13 A 935 876 0.937 37 433
    14 A 683 562 0.823 37 434
    15 A 378 421 1.113 37 435
    16 A 303 137 0.452 37 436
    17 A 87 102 1.175 37 437
    18 A 3256 3080 0.946 37 438
    19 A 3179 3012 0.948 37 439
    20 A 3167 3012 0.951 37 440
    21 A 3092 2982 0.965 37 441
    22 A 1740 1640 0.942 37 442
    23 A 1494 1413 0.946 37 443
    24 A 1361 1314 0.966 37 444
    25 A 1336 1280 0.958 37 445
    26 A 1203 1060 0.881 37 446
    27 A 1029 995 0.967 37 447
    28 A 996 995 0.999 37 448
    29 A 935 920 0.983 37 449
    30 A 919 760 0.827 37 450
    31 A 612 721 1.177 37 451
    32 A 458 421 0.919 37 452
    33 A 96 331 3.459 37 453
CH3F Methyl fluoride 1 A1 3077 2930 0.952 38 454
    2 A1 1543 1464 0.949 38 455
    3 A1 1108 1049 0.947 38 456
    4 E 3163 3006 0.950 38 457
    5 E 1548 1467 0.947 38 458
    6 E 1218 1182 0.971 38 459
CH3PH2 Methyl phosphine 1 A' 3175 3000 0.945 39 460
    2 A' 3084 2938 0.953 39 461
    3 A' 2418 2297 0.950 39 462
    4 A' 1527 1450 0.950 39 463
    5 A' 1405 1238 0.881 39 464
    6 A' 1131 1086 0.960 39 465
    7 A' 1036 977 0.943 39 466
    8 A' 763 740 0.970 39 467
    9 A' 706 677 0.959 39 468
    10 A" 3165 2992 0.945 39 469
    11 A" 2426 2312 0.953 39 470
    12 A" 1531 1450 0.947 39 471
    13 A" 1067 1017 0.953 39 472
    15 A" 238 207 0.871 39 473
CO Carbon monoxide 1 Σ 2217 2170 0.979 40 474
H2CS Thioformaldehyde 1 A1 3133 2971 0.948 41 475
    2 A1 1558 1456 0.934 41 476
    3 A1 1101 1059 0.962 41 477
    4 B1 1030 990 0.962 41 478
    5 B2 3220 3025 0.939 41 479
    6 B2 1045 991 0.948 41 480
CH3SiH3 methyl silane 1 A1 3071 2898 0.944 42 481
    2 A1 2255 2166 0.961 42 482
    3 A1 1372 1260 0.919 42 483
    4 A1 957 940 0.982 42 484
    5 A1 709 700 0.988 42 485
    6 A2 196 187 0.954 42 486
    7 E 3154 2982 0.945 42 487
    8 E 2260 2169 0.960 42 488
    9 E 1516 1403 0.926 42 489
    10 E 969 980 1.011 42 490
    11 E 925 868 0.938 42 491
    12 E 531 540 1.017 42 492
BeO beryllium oxide 1 Σ 1553 1457 0.939 43 493
MgO magnesium oxide 1 Σ 728 785 1.078 44 494
NaOH sodium hydroxide 1 Σ 3876 3637 0.938 45 495
    2 Σ 609 540 0.887 45 496
    3 Π 141 300 2.120 45 497
H2 Hydrogen diatomic 1 Σg 4368 4401 1.008 46 498
Si2H6 disilane 1 A1g 2251 2152 0.956 47 499
    2 A1g 942 909 0.965 47 500
    3 A1g 455 434 0.955 47 501
    4 A1u 133 131 0.982 47 502
    5 A2u 2241 2154 0.961 47 503
    6 A2u 868 844 0.972 47 504
    7 Eg 2255 2155 0.956 47 505
    8 Eg 944 929 0.984 47 506
    9 Eg 650 625 0.962 47 507
    10 Eu 2263 2179 0.963 47 508
    11 Eu 960 940 0.979 47 509
    12 Eu 381 379 0.995 47 510
CH2NH Methanimine 1 A' 3423 3263 0.953 48 511
    2 A' 3196 3024 0.946 48 512
    3 A' 3092 2914 0.943 48 513
    4 A' 1729 1638 0.948 48 514
    5 A' 1522 1452 0.954 48 515
    6 A' 1415 1344 0.950 48 516
    7 A' 1096 1058 0.965 48 517
    8 A" 1180 1127 0.955 48 518
    9 A" 1091 1061 0.972 48 519
CN Cyano radical 1 Σ 2153 2069 0.961 49 520
CF2 Difluoromethylene 1 A1 1281 1225 0.956 50 521
    2 A1 666 667 1.002 50 522
    3 B2 1188 1114 0.938 50 523
HCO Formyl radical 1 A' 2720 2434 0.895 51 524
    2 A' 1945 1868 0.960 51 525
    3 A' 1153 1081 0.937 51 526
ClNO Nitrosyl chloride 1 A' 1856 1800 0.970 52 527
    2 A' 629 596 0.947 52 528
    3 A' 344 332 0.964 52 529
C3H3 Propargyl radical 1 A1 3487 3322 0.953 53 530
    6 B1 647 687 1.063 53 531
    7 B1 421 490 1.165 53 532
CS carbon monosulfide 1 Σ 1329 1285 0.967 54 533
HO2 Hydroperoxy radical 1 A' 3587 3436 0.958 55 534
    2 A' 1470 1392 0.947 55 535
    3 A' 1144 1098 0.960 55 536
CH Methylidyne 1 Σ 2819 2861 1.015 56 537
    1 Σ 3184 3145 0.988 56 538
OH Hydroxyl radical 1 Σ 3651 3738 1.024 57 539
NF2 Difluoroamino radical 1 A1 1124 1075 0.957 58 540
    2 A1 573 573 1.000 58 541
    3 B2 1028 942 0.917 58 542
CF Fluoromethylidyne 1 Σ 1325 1308 0.987 59 543
SO2 Sulfur dioxide 1 A1 1176 1151 0.979 60 544
    2 A1 518 518 1.000 60 545
    3 B2 1384 1362 0.984 60 546
LiCl lithium chloride 1 Σ 635 643 1.012 61 547
LiH Lithium Hydride 1 Σ 1333 1405 1.054 62 548
SiO2 silicon dioxide 2 Σu 1471 1416 0.963 63 549
    3 Πu 277 273 0.983 63 550
NaH sodium hydride 1 Σ 1112 1172 1.054 64 551
HCl Hydrogen chloride 1 Σ 2985 2991 1.002 65 552
NaCl Sodium Chloride 1 Σ 370 365 0.987 66 553
HF Hydrogen fluoride 1 Σ 4023 4138 1.029 67 554
NH3 Ammonia 1 A1 3456 3337 0.966 68 555
    2 A1 1181 950 0.805 68 556
    3 E 3594 3444 0.958 68 557
    4 E 1751 1627 0.929 68 558
NaF sodium fluoride 1 Σ 585 536 0.916 69 559
MgH2 magnesium dihydride 2 Σu 1583 1572 0.993 70 560
    3 Πu 445 440 0.988 70 561
H2O2 Hydrogen peroxide 1 A 3730 3599 0.965 71 562
    2 A 1479 1402 0.948 71 563
    3 A 934 877 0.939 71 564
    4 A 350 371 1.060 71 565
    5 B 3732 3608 0.967 71 566
    6 B 1340 1266 0.945 71 567
N2 Nitrogen diatomic 1 Σg 1721 2359 1.370 72 568
H2O Water 1 A1 3755 3657 0.974 73 569
    2 A1 1745 1595 0.914 73 570
    3 B2 3882 3756 0.968 73 571
F2 Fluorine diatomic 1 Σg 968 917 0.947 74 572
Cl2 Chlorine diatomic 1 Σg 524 560 1.068 75 573
H2S Hydrogen sulfide 1 A1 2718 2615 0.962 76 574
    2 A1 1264 1183 0.936 76 575
    3 B2 2741 2626 0.958 76 576
F2O Difluorine monoxide 1 A1 973 928 0.954 77 577
    2 A1 466 461 0.990 77 578
    3 B2 924 831 0.899 77 579
AlH3 aluminum trihydride 1 A1' 1926 1900 0.986 78 580
    2 A2" 704 698 0.991 78 581
    3 E' 1942 1883 0.969 78 582
    4 E' 788 783 0.994 78 583
BeH2 beryllium dihydride 2 Σu 2265 2159 0.953 79 584
    3 Πu 718 698 0.972 79 585
LiF lithium fluoride 1 Σ 1006 911 0.905 80 586
FNO Nitrosyl fluoride 1 A' 1872 1844 0.985 81 587
    2 A' 864 766 0.887 81 588
    3 A' 600 520 0.866 81 589
ClF Chlorine monofluoride 1 Σ 789 783 0.993 82 590
HOCl hypochlorous acid 1 A' 3721 3609 0.970 83 591
    2 A' 1328 1239 0.933 83 592
    3 A' 735 724 0.986 83 593
Cl2O Dichlorine monoxide 1 A1 657 639 0.973 84 594
    2 A1 302 296 0.981 84 595
    3 B2 723 686 0.949 84 596
PH3 Phosphine 1 A1 2429 2323 0.956 85 597
    2 A1 1059 992 0.937 85 598
    3 E 2442 2328 0.953 85 599
    4 E 1148 1118 0.974 85 600
SiH4 Silane 1 A1 2266 2187 0.965 86 601
    2 E 976 975 0.999 86 602
    3 T2 2280 2191 0.961 86 603
    4 T2 928 914 0.985 86 604
N2O Nitrous oxide 1 Σ 2353 2282 0.970 87 605
    2 Σ 1318 1298 0.985 87 606
    3 Π 597 596 0.998 87 607
OClO Chlorine dioxide 1 A1 929 946 1.017 88 608
    2 A1 430 448 1.042 88 609
    3 B2 1088 1110 1.021 88 610
SiO Silicon monoxide 1 Σ 1268 1242 0.979 89 611
BHCl2 Borane, dichloro- 1 A1 2757 2617 0.949 90 612
    2 A1 765 740 0.967 90 613
    4 B1 814 784 0.964 90 614
    5 B2 1155 1089 0.942 90 615
    6 B2 944 892 0.945 90 616
SiF silicon monofluoride 1 Σ 886 857 0.967 91 617
MgS magnesium sulfide 1 Σ 515 529 1.028 92 618
C2 Carbon diatomic 1 Σg 1907 1855 0.973 93 619
LiO lithium oxide 1 Σ 913 815 0.892 94 620
P2 Phosphorus diatomic 1 Σg 794 781 0.983 95 621
BS boron sulfide 1 Σ 1219 1180 0.968 96 622
AlS Aluminum sulfide 1 Σ 610 617 1.012 97 623
NaO sodium monoxide 1 Σ 572 492 0.861 98 624
SiS silicon monosulfide 1 Σ 771 750 0.972 99 625
BO boron monoxide 1 Σ 1933 1885 0.975 100 626
Si2 Silicon diatomic 1 Σg 557 511 0.918 101 627
BH3 boron trihydride 2 A2" 1166 1148 0.984 102 628
    3 E' 2739 2602 0.950 102 629
    4 E' 1229 1197 0.974 102 630
HCF Fluoromethylene 1 A' 2788 2643 0.948 103 631
    2 A' 1461 1403 0.961 103 632
    3 A' 1244 1189 0.956 103 633
H2S2 Disulfane 1 A 2688 2556 0.951 104 634
    2 A 937 882 0.941 104 635
    3 A 522 515 0.985 104 636
    4 A 441 417 0.947 104 637
    5 B 2689 2559 0.951 104 638
    6 B 937 878 0.937 104 639
SiH3Cl chlorosilane 1 A1 2291 2201 0.961 105 640
    2 A1 976 949 0.973 105 641
    3 A1 563 551 0.979 105 642
    4 E 2308 2195 0.951 105 643
    5 E 964 954 0.989 105 644
    6 E 675 664 0.983 105 645
SiH3F monofluorosilane 1 A1 2297 2206 0.960 106 646
    2 A1 1043 990 0.949 106 647
    3 A1 899 872 0.970 106 648
    4 E 2306 2196 0.952 106 649
    5 E 973 956 0.983 106 650
    6 E 752 728 0.968 106 651
SiCl2 Dichlorosilylene 1 A1 538 522 0.970 107 652
    2 A1 207 201 0.967 107 653
    3 B2 537 509 0.949 107 654
AlCl Aluminum monochloride 1 Σ 497 482 0.969 108 655
AlF Aluminum monofluoride 1 Σ 842 802 0.953 109 656
BeF Beryllium monofluoride 1 Σ 1287 1247 0.969 110 657
BeH beryllium monohydride 1 Σ 2058 2061 1.002 111 658
BeS beryllium sulfide 1 Σ 1029 998 0.970 112 659
BHF2 Difluoroborane 1 A1 2772 2621 0.946 113 660
    2 A1 1185 1164 0.982 113 661
    3 A1 544 542 0.997 113 662
    4 B1 961 924 0.961 113 663
    5 B2 1479 1402 0.948 113 664
PH2 Phosphino radical 1 A1 2395 2310 0.964 114 665
    2 A1 1152 1102 0.956 114 666
SiH3 Silyl radical 1 A1 2238 2136 0.954 115 667
    2 A1 775 728 0.939 115 668
    3 E 2276 2185 0.960 115 669
    4 E 942 922 0.979 115 670
BH Boron monohydride 1 Σ 2352 2367 1.006 116 671
NH2 Amino radical 1 A1 3333 3219 0.966 117 672
    2 A1 1624 1497 0.922 117 673
    3 B2 3441 3301 0.959 117 674
NH Imidogen 1 Σ 3225 3283 1.018 118 675
    1 Σ 3291 3314 1.007 118 676
SiH Silylidyne 1 Σ 2035 2043 1.004 119 677
BeCl beryllium monochloride 1 Σ 879 847 0.963 120 678
SiH2 silicon dihydride 1 A1 2074 1996 0.962 121 679
    2 A1 1029 999 0.971 121 680
    3 B2 2079 1993 0.959 121 681
SO Sulfur monoxide 1 Σ 1143 1151 1.007 122 682
    1 Σ 1092 1069 0.979 122 683
HS Mercapto radical 1 Σ 2686 2696 1.004 123 684
SiCl Clorosilylidyne 1 Σ 542 536 0.989 124 685
NF nitrogen fluoride 1 Σ 1165 1141 0.980 125 686
PH phosphorus monohydride 1 Σ 2351 2364 1.005 126 687
    1 Σ 2374 2415 1.017 126 688
AlH aluminum monohydride 1 Σ 1679 1682 1.002 127 689
HOF Hypofluorous acid 1 A' 3702 3537 0.955 128 690
    2 A' 1413 1393 0.986 128 691
    3 A' 961 886 0.922 128 692
HNO Nitrosyl hydride 1 A' 2929 2684 0.916 129 693
    2 A' 1652 1565 0.948 129 694
    3 A' 1587 1501 0.946 129 695
MgH magnesium monohydride 1 Σ 1419 1493 1.052 130 696
Li2 Lithium diatomic 1 Σg 342 351 1.026 131 697
BH2 boron dihydride 2 A1 1053 954 0.906 132 698
AlH2 aluminum dihydride 1 A1 1837 1770 0.964 133 699
    2 A1 767 760 0.991 133 700
    3 B2 1880 1807 0.961 133 701
MgF Magnesium monofluoride 1 Σ 758 712 0.939 134 702
MgCl magnesium monochloride 1 Σ 470 462 0.984 135 703
ClO Monochlorine monoxide 1 Σ 811 854 1.053 136 704
SCl sulfur monochloride 1 Σ 560 577 1.030 137 705
PF phosphorus monofluoride 1 Σ 865 847 0.979 138 706
SF Monosulfur monofluoride 1 Σ 850 838 0.986 139 707
PN Phosphorus mononitride 1 Σ 1363 1337 0.981 140 708
BCl boron monochloride 1 Σ 862 840 0.975 141 709
HBO Boron hydride oxide 1 Σ 2937 2850 0.970 142 710
    2 Σ 1883 1826 0.970 142 711
    3 Π 764 756 0.989 142 712
BeOH beryllium hydroxide 2 A' 1279 1246 0.974 143 713
SSO Disulfur monoxide 1 A' 1185 1166 0.984 144 714
    2 A' 698 679 0.972 144 715
    3 A' 385 380 0.987 144 716
S2 Sulfur diatomic 1 Σg 728 726 0.996 145 717
Na2 Sodium diatomic 1 Σg 155 159 1.029 146 718
ClS2 Sulfur chloride 1 A' 630 662 1.051 147 719
    2 A' 437 450 1.029 147 720
    3 A' 215 196 0.913 147 721

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.

600
500
400
300
200
100
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