National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 CCD/6-311G*

Scale factor How many Source
Molecules Vibrations
0.955 ± 0.027 131 713 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2950 2782 0.943 1 1
    2 A1 1853 1746 0.942 1 2
    3 A1 1571 1500 0.955 1 3
    4 B1 1200 1167 0.973 1 4
    5 B2 3023 2843 0.940 1 5
    6 B2 1298 1249 0.962 1 6
CCl4 Carbon tetrachloride 1 A1 476 459 0.964 2 7
    2 E 234 217 0.926 2 8
    3 T2 837 776 0.927 2 9
    4 T2 333 314 0.942 2 10
CH3OH Methyl alcohol 1 A' 3881 3681 0.949 3 11
    2 A' 3152 3000 0.952 3 12
    3 A' 3017 2844 0.943 3 13
    4 A' 1547 1477 0.955 3 14
    5 A' 1524 1455 0.955 3 15
    6 A' 1430 1345 0.940 3 16
    7 A' 1118 1060 0.948 3 17
    8 A' 1099 1033 0.940 3 18
    9 A" 3074 2960 0.963 3 19
    10 A" 1532 1477 0.964 3 20
    11 A" 1198 1165 0.973 3 21
    12 A" 361 200 0.554 3 22
CH4 Methane 1 A1 3042 2917 0.959 4 23
    2 E 1588 1534 0.966 4 24
    3 T2 3166 3019 0.954 4 25
    4 T2 1379 1306 0.947 4 26
C2H6 Ethane 1 A1g 3050 2896 0.949 5 27
    2 A1g 1464 1388 0.948 5 28
    3 A1g 1030 995 0.966 5 29
    4 A1u 316 289 0.915 5 30
    5 A2u 3049 2915 0.956 5 31
    6 A2u 1441 1370 0.950 5 32
    7 Eg 3113 2969 0.954 5 33
    8 Eg 1534 1468 0.957 5 34
    9 Eg 1246 1190 0.955 5 35
    10 Eu 3135 2974 0.949 5 36
    11 Eu 1537 1460 0.950 5 37
    12 Eu 833 822 0.987 5 38
C2H4 Ethylene 1 Ag 3164 3026 0.956 6 39
    2 Ag 1707 1623 0.951 6 40
    3 Ag 1388 1342 0.967 6 41
    4 Au 1055 1023 0.969 6 42
    5 B1u 3145 2989 0.950 6 43
    6 B1u 1492 1444 0.968 6 44
    7 B2g 926 940 1.015 6 45
    8 B2u 3252 3105 0.955 6 46
    9 B2u 843 826 0.980 6 47
    10 B3g 3227 3086 0.956 6 48
    11 B3g 1253 1217 0.971 6 49
    12 B3u 967 949 0.982 6 50
C2H2 Acetylene 1 Σg 3518 3374 0.959 7 51
    2 Σg 2041 1974 0.967 7 52
    3 Σu 3416 3289 0.963 7 53
    4 Πg 454 612 1.347 7 54
    5 Πu 753 730 0.969 7 55
CH3Cl Methyl chloride 1 A1 3092 2966 0.959 8 56
    2 A1 1449 1355 0.935 8 57
    3 A1 772 732 0.948 8 58
    4 E 3194 3042 0.952 8 59
    5 E 1512 1455 0.962 8 60
    6 E 1071 1015 0.948 8 61
CH3NH2 methyl amine 1 A' 3538 3361 0.950 9 62
    2 A' 3095 2961 0.957 9 63
    3 A' 3002 2820 0.939 9 64
    4 A' 1755 1623 0.925 9 65
    5 A' 1532 1473 0.961 9 66
    6 A' 1496 1430 0.956 9 67
    7 A' 1214 1130 0.931 9 68
    8 A' 1093 1044 0.955 9 69
    9 A' 921 780 0.847 9 70
    10 A" 3621 3427 0.946 9 71
    11 A" 3134 2985 0.953 9 72
    12 A" 1550 1485 0.958 9 73
    13 A" 1395 1335 0.957 9 74
    14 A" 996     9 75
    15 A" 335 268 0.799 9 76
HCN Hydrogen cyanide 1 Σ 3465 3312 0.956 10 77
    2 Σ 2181 2089 0.958 10 78
    3 Π 749 712 0.950 10 79
C5H8 Cyclopentene 5 A' 3035 2852 0.940 11 80
    4 A' 3066 2902 0.947 11 81
    3 A' 3092 2916 0.943 11 82
    2 A' 3123 2958 0.947 11 83
    1 A' 3215 3066 0.954 11 84
CH2CHCH3 Propene 21 A" 186 174 0.934 12 85
    20 A" 584 578 0.990 12 86
    19 A" 915 912 0.997 12 87
    18 A" 1016 991 0.975 12 88
    17 A" 1087 1045 0.961 12 89
    16 A" 1512 1443 0.954 12 90
    15 A" 3105 2954 0.951 12 91
    14 A' 430 428 0.996 12 92
    13 A' 943 920 0.975 12 93
    12 A' 963 963 1.000 12 94
    11 A' 1212 1171 0.966 12 95
    10 A' 1341 1297 0.967 12 96
    9 A' 1443 1378 0.955 12 97
    8 A' 1477 1420 0.961 12 98
    7 A' 1528 1470 0.962 12 99
    6 A' 1738 1650 0.950 12 100
    5 A' 3041 2871 0.944 12 101
    4 A' 3128 2954 0.944 12 102
    3 A' 3146 2991 0.951 12 103
    2 A' 3158 3013 0.954 12 104
    1 A' 3238 3090 0.954 12 105
CH3COOCH3 methyl acetate 27 A" 67 110 1.638 13 106
    26 A" 163 136 0.833 13 107
    25 A" 185 187 1.008 13 108
    24 A" 618 607 0.983 13 109
    23 A" 1091 1036 0.949 13 110
    22 A" 1209 1187 0.982 13 111
    21 A" 1505 1430 0.950 13 112
    20 A" 1522 1460 0.959 13 113
    19 A" 3149 2994 0.951 13 114
    18 A" 3156 3005 0.952 13 115
    17 A' 299 303 1.015 13 116
    16 A' 435 429 0.986 13 117
    15 A' 664 639 0.962 13 118
    14 A' 895 844 0.943 13 119
    13 A' 1017 980 0.963 13 120
    12 A' 1128 1060 0.940 13 121
    11 A' 1244 1159 0.931 13 122
    10 A' 1329 1248 0.939 13 123
    9 A' 1442 1375 0.954 13 124
    8 A' 1506 1430 0.950 13 125
    7 A' 1516 1440 0.950 13 126
    6 A' 1537 1460 0.950 13 127
    5 A' 1893 1771 0.935 13 128
    4 A' 3074 2964 0.964 13 129
    3 A' 3075 2966 0.965 13 130
    2 A' 3189 3031 0.951 13 131
    1 A' 3189 3035 0.952 13 132
CH3CH2NH2 Ethylamine 24 A" 256 218 0.853 14 133
    23 A" 312 259 0.830 14 134
    22 A" 784 816 1.041 14 135
    21 A" 1032 1117 1.083 14 136
    20 A" 1303 1293 0.992 14 137
CH3CHCHCH3 2-Butene, (Z)- 1 A 3169 3033 0.957 15 138
    2 A 3154 2965 0.940 15 139
    3 A 3047 2878 0.945 15 140
    4 A 1766 1669 0.945 15 141
    5 A 1531 1448 0.946 15 142
    6 A 1458 1397 0.958 15 143
    7 A 1314 1261 0.960 15 144
    8 A 1045 986 0.943 15 145
    9 A 883 880 0.997 15 146
    10 A 296 290 0.980 15 147
    11 A 3101 2988 0.963 15 148
    12 A 1514 1464 0.967 15 149
    13 A 1074 1037 0.965 15 150
    14 A 983 880 0.895 15 151
    15 A 381 396 1.038 15 152
    17 A 3102 2965 0.956 15 153
    18 A 1521 1448 0.952 15 154
    19 A 1084 986 0.910 15 155
    20 A 698 673 0.964 15 156
    22 A 3149 3033 0.963 15 157
    23 A 3133 2965 0.946 15 158
    24 A 3044 2900 0.953 15 159
    25 A 1523 1448 0.951 15 160
    26 A 1471 1420 0.966 15 161
    27 A 1422 1397 0.983 15 162
    28 A 1172 1135 0.968 15 163
    29 A 1002 986 0.984 15 164
    30 A 569 583 1.024 15 165
CH3CH2NH2 Ethylamine 19 A" 1428 1238 0.867 16 166
    18 A" 1527 1455 0.953 16 167
    17 A" 3095 2906 0.939 16 168
    16 A" 3121 2924 0.937 16 169
    15 A" 3605 3412 0.946 16 170
    14 A' 409 403 0.986 16 171
    13 A' 902 773 0.857 16 172
    12 A' 945 892 0.944 16 173
    11 A' 1106 1086 0.982 16 174
    10 A' 1190 1016 0.853 16 175
    9 A' 1412 1397 0.989 16 176
    8 A' 1445 1378 0.953 16 177
    7 A' 1519 1465 0.965 16 178
    6 A' 1538 1487 0.967 16 179
    5 A' 1751 1622 0.927 16 180
    4 A' 3034 2860 0.943 16 181
    3 A' 3061 2840 0.928 16 182
    2 A' 3116 2985 0.958 16 183
    1 A' 3521 3345 0.950 16 184
CH3SH Methanethiol 11 A" 1017 976 0.960 17 185
    10 A" 1507 1430 0.949 17 186
    9 A" 3164 3000 0.948 17 187
    8 A' 745 708 0.950 17 188
    7 A' 822 803 0.977 17 189
    6 A' 1135 1074 0.947 17 190
    5 A' 1428 1335 0.935 17 191
    4 A' 1519 1475 0.971 17 192
    3 A' 2627 2597 0.988 17 193
    2 A' 3073 2931 0.954 17 194
    1 A' 3164 3000 0.948 17 195
C4H4N2 Pyrazine 6 Au 975 960 0.985 18 196
    5 Ag 613 602 0.982 18 197
    4 Ag 1053 1016 0.965 18 198
    3 Ag 1272 1233 0.969 18 199
    2 Ag 1671 1580 0.946 18 200
    1 Ag 3211 3055 0.951 18 201
C5H8 Cyclopentene 33 A" 393 387 0.986 19 202
    32 A" 785 702 0.895 19 203
    31 A" 911 800 0.878 19 204
    30 A" 935 937 1.002 19 205
    29 A" 954 1082 1.134 19 206
    28 A" 1067 1113 1.043 19 207
    27 A" 1179 1207 1.024 19 208
    26 A" 1252 1297 1.036 19 209
    25 A" 1329 1302 0.980 19 210
    24 A" 1360 1356 0.997 19 211
    23 A" 1402 1432 1.021 19 212
    22 A" 1527 1467 0.960 19 213
    21 A" 3037 2927 0.964 19 214
    20 A" 3090 2967 0.960 19 215
    19 A" 3189 3039 0.953 19 216
    18 A' 171 254 1.486 19 217
    17 A' 606 603 0.994 19 218
CH3CHCHCH3 2-Butene, (E)- 1 A 3140 3011 0.959 20 219
    2 A 3125 2954 0.945 20 220
    3 A 3039 2874 0.946 20 221
    4 A 1774 1680 0.947 20 222
    5 A 1525 1457 0.955 20 223
    6 A 1454 1385 0.953 20 224
    7 A 1352 1309 0.969 20 225
    8 A 1189 1146 0.964 20 226
    9 A 892 866 0.970 20 227
    10 A 507 501 0.987 20 228
    11 A 3101 2960 0.954 20 229
    12 A 1512 1449 0.958 20 230
    13 A 1088 1057 0.972 20 231
    14 A 989 964 0.975 20 232
    15 A 245 224 0.914 20 233
    17 A 3101 2954 0.952 20 234
    18 A 1512 1457 0.963 20 235
    19 A 1083 1039 0.960 20 236
    20 A 745 750 1.006 20 237
    22 A 3147 3021 0.960 20 238
    23 A 3123 2960 0.948 20 239
    24 A 3039 2899 0.954 20 240
    25 A 1531 1449 0.946 20 241
    26 A 1454 1393 0.958 20 242
    27 A 1356 1311 0.967 20 243
    28 A 1104 1072 0.971 20 244
    29 A 1006 987 0.981 20 245
    30 A 286 261 0.913 20 246
C5H8 Cyclopentene 16 A' 717 692 0.965 21 247
    15 A' 844 904 1.071 21 248
    14 A' 933 962 1.031 21 249
    13 A' 996 964 0.968 21 250
    12 A' 1090 1048 0.962 21 251
    11 A' 1142 1213 1.062 21 252
    10 A' 1263 1284 1.016 21 253
    9 A' 1364 1302 0.954 21 254
    8 A' 1521 1449 0.953 21 255
    7 A' 1546 1467 0.949 21 256
    6 A' 1701 1616 0.950 21 257
C4H4N2 Pyrazine 7 Au 362 350 0.966 22 258
    8 B1g 946 927 0.980 22 259
    9 B1u 3191 3012 0.944 22 260
    10 B1u 1543 1483 0.961 22 261
    11 B1u 1181 1130 0.957 22 262
    12 B1u 1056 1018 0.964 22 263
    13 B2g 967 983 1.016 22 264
    14 B2g 765 756 0.988 22 265
    15 B2u 3206 3069 0.957 22 266
    16 B2u 1460 1411 0.966 22 267
    17 B2u 1153 1149 0.997 22 268
    18 B2u 1103 1063 0.963 22 269
    19 B3g 3190 3040 0.953 22 270
CO Carbon monoxide 1 Σ 2267 2170 0.957 23 271
C4H4N2 Pyrazine 20 B3g 1616 1525 0.944 24 272
    21 B3g 1386 1346 0.971 24 273
    22 B3g 723 704 0.973 24 274
    23 B3u 806 785 0.974 24 275
    24 B3u 431 418 0.971 24 276
N2H4 Hydrazine 1 A 3621 3398 0.939 25 277
    2 A 3517 3329 0.947 25 278
    3 A 1781 1642 0.922 25 279
    4 A 1401 1275 0.910 25 280
    5 A 1176 1076 0.915 25 281
    6 A 928 780 0.841 25 282
    7 A 453 377 0.831 25 283
    8 B 3626 3350 0.924 25 284
    9 B 3505 3314 0.946 25 285
    10 B 1766 1628 0.922 25 286
    11 B 1357 1275 0.940 25 287
    12 B 1089 966 0.887 25 288
HNCO Isocyanic acid 6 A" 652 656 1.007 26 289
BeO beryllium oxide 1 Σ 1577 1457 0.924 27 290
MgO magnesium oxide 1 Σ 822 785 0.956 28 291
NaOH sodium hydroxide 1 Σ 3967 3637 0.917 29 292
    2 Σ 609 540 0.886 29 293
    3 Π 240 300 1.250 29 294
H2 Hydrogen diatomic 1 Σg 4278 4401 1.029 30 295
HNCO Isocyanic acid 5 A' 575 577 1.004 31 296
    4 A' 814 777 0.954 31 297
    3 A' 1362 1327 0.975 31 298
    2 A' 2387 2269 0.951 31 299
    1 A' 3743 3538 0.945 31 300
CH3F Methyl fluoride 1 A1 3058 2930 0.958 32 301
    2 A1 1539 1464 0.951 32 302
    3 A1 1118 1049 0.939 32 303
    4 E 3150 3006 0.954 32 304
C4H9N Pyrrolidine 22 A" 3075 2879 0.936 33 305
    21 A" 3100 2916 0.941 33 306
    20 A" 3119 2967 0.951 33 307
    19 A' 309 299 0.968 33 308
    18 A' 596 579 0.971 33 309
    17 A' 788 789 1.001 33 310
    16 A' 919 832 0.906 33 311
    15 A' 933 871 0.933 33 312
    14 A' 972 901 0.927 33 313
    13 A' 1031 920 0.892 33 314
    12 A' 1100 974 0.885 33 315
    11 A' 1260 1181 0.937 33 316
    10 A' 1280 1228 0.960 33 317
CF2 Difluoromethylene 1 A1 1302 1225 0.941 34 318
    2 A1 693 667 0.962 34 319
    3 B2 1202 1114 0.927 34 320
C4H9N Pyrrolidine 9 A' 1354 1273 0.940 35 321
    8 A' 1432 1292 0.902 35 322
    7 A' 1543 1447 0.938 35 323
    6 A' 1568 1484 0.946 35 324
    5 A' 2971 2824 0.950 35 325
    4 A' 3085 2889 0.936 35 326
HCO Formyl radical 1 A' 2685 2434 0.907 36 327
    2 A' 2016 1868 0.927 36 328
    3 A' 1137 1081 0.951 36 329
C4H9N Pyrrolidine 3 A' 3104 2927 0.943 37 330
    2 A' 3139 2975 0.948 37 331
    1 A' 3564 3356 0.942 37 332
CH3CH2CHO Propanal 24 A" 143 135 0.945 38 333
    23 A" 241 220 0.912 38 334
    22 A" 690 660 0.957 38 335
    21 A" 918 892 0.971 38 336
    20 A" 1173 1118 0.953 38 337
    19 A" 1308 1250 0.956 38 338
    18 A" 1528 1451 0.950 38 339
    17 A" 3074 2942 0.957 38 340
    16 A" 3148 2992 0.950 38 341
    15 A' 267 271 1.016 38 342
    14 A' 685 668 0.975 38 343
    13 A' 879 848 0.964 38 344
CS carbon monosulfide 1 Σ 1372 1285 0.937 39 345
HO2 Hydroperoxy radical 1 A' 3720 3436 0.924 40 346
    2 A' 1547 1392 0.899 40 347
    3 A' 1225 1098 0.896 40 348
CH Methylidyne 1 Σ 2842 2861 1.007 41 349
    1 Σ 3136 3145 1.003 41 350
OH Hydroxyl radical 1 Σ 3737 3738 1.000 42 351
CF Fluoromethylidyne 1 Σ 1355 1308 0.965 43 352
CCl carbon monochloride 1 Σ 884 877 0.991 44 353
CH3CH2CHO Propanal 12 A' 1023 993 0.971 45 354
    11 A' 1138 1093 0.960 45 355
    10 A' 1404 1335 0.951 45 356
    9 A' 1441 1376 0.955 45 357
    8 A' 1461 1390 0.951 45 358
    7 A' 1501 1416 0.944 45 359
    6 A' 1532 1460 0.953 45 360
    5 A' 1865 1743 0.934 45 361
    4 A' 2941 2809 0.955 45 362
    3 A' 3041 2895 0.952 45 363
    2 A' 3065 2904 0.947 45 364
    1 A' 3144 2981 0.948 45 365
LiCl lithium chloride 1 Σ 656 643 0.980 46 366
H2CS Thioformaldehyde 1 A1 3098 2971 0.959 47 367
NaH sodium hydride 1 Σ 1141 1172 1.027 48 368
HCl Hydrogen chloride 1 Σ 2896 2991 1.033 49 369
H2CS Thioformaldehyde 2 A1 1544 1456 0.943 50 370
HF Hydrogen fluoride 1 Σ 4112 4138 1.006 51 371
H2CS Thioformaldehyde 3 A1 1133 1059 0.935 52 372
    4 B1 1029 990 0.962 52 373
    5 B2 3188 3025 0.949 52 374
    6 B2 1048 991 0.946 52 375
CH3SiH3 methyl silane 1 A1 3047 2898 0.951 53 376
    2 A1 2218 2166 0.977 53 377
    3 A1 1356 1260 0.929 53 378
H2O2 Hydrogen peroxide 1 A 3840 3599 0.937 54 379
    2 A 1546 1402 0.907 54 380
    3 A 996 877 0.881 54 381
    4 A 351 371 1.057 54 382
    5 B 3843 3608 0.939 54 383
    6 B 1387 1266 0.913 54 384
N2 Nitrogen diatomic 1 Σg 2434 2359 0.969 55 385
CH3SiH3 methyl silane 4 A1 957 940 0.982 56 386
    5 A1 715 700 0.979 56 387
    6 A2 185 187 1.011 56 388
F2 Fluorine diatomic 1 Σg 935 917 0.980 57 389
Cl2 Chlorine diatomic 1 Σg 529 560 1.058 58 390
H2S Hydrogen sulfide 1 A1 2632 2615 0.993 59 391
    2 A1 1257 1183 0.941 59 392
    3 B2 2653 2626 0.990 59 393
CH3SiH3 methyl silane 7 E 3130 2982 0.953 60 394
    8 E 2217 2169 0.978 60 395
    9 E 1501 1403 0.935 60 396
    10 E 968 980 1.013 60 397
    11 E 917 868 0.946 60 398
    12 E 531 540 1.016 60 399
LiF lithium fluoride 1 Σ 968 911 0.940 61 400
ClF Chlorine monofluoride 1 Σ 742 783 1.056 62 401
C5H8 1,4-Pentadiene 32 A 457 421 0.921 63 402
    33 A 96 331 3.455 63 403
C8H8 cubane 18 T2u 848 829 0.978 64 404
    17 T2u 1094 1036 0.947 64 405
    16 T2g 664 665 1.002 64 406
    15 T2g 851 821 0.965 64 407
    14 T2g 1227 1182 0.964 64 408
SiH4 Silane 1 A1 2229 2187 0.981 65 409
C8H8 cubane 13 T2g 3127 2970 0.950 66 410
    12 T1u 878 853 0.971 66 411
    11 T1u 1283 1230 0.959 66 412
SiO Silicon monoxide 1 Σ 1311 1242 0.947 67 413
SiF silicon monofluoride 1 Σ 869 857 0.987 68 414
MgS magnesium sulfide 1 Σ 517 529 1.023 69 415
SiN Silicon nitride 1 Σ 1373 1151 0.839 70 416
C2 Carbon diatomic 1 Σg 1886 1855 0.984 71 417
C8H8 cubane 10 T1u 3135 2978 0.950 72 418
    9 T1g 1152 1130 0.981 72 419
BS boron sulfide 1 Σ 1229 1180 0.960 73 420
AlS Aluminum sulfide 1 Σ 633 617 0.974 74 421
CP Carbon monophosphide 1 Σ 1217 1240 1.019 75 422
NaO sodium monoxide 1 Σ 564 492 0.873 76 423
SiS silicon monosulfide 1 Σ 785 750 0.954 77 424
BO boron monoxide 1 Σ 2001 1885 0.942 78 425
Si2 Silicon diatomic 1 Σg 560 511 0.912 79 426
BH3 boron trihydride 2 A2" 1149 1148 0.999 80 427
    3 E' 2673 2602 0.973 80 428
    4 E' 1194 1197 1.003 80 429
C8H8 cubane 8 Eu 616 617 1.001 81 430
    7 Eu 1137 1151 1.013 81 431
HCF Fluoromethylene 3 A' 1264 1189 0.941 82 432
C8H8 cubane 6 Eg 930 912 0.980 83 433
    5 Eg 1145 1083 0.946 83 434
    4 A2u 1035 839 0.811 83 435
    3 A2u 3118 2978 0.955 83 436
    2 A1g 1041 1002 0.962 83 437
    1 A1g 3153 2995 0.950 83 438
CH3F Methyl fluoride 5 E 1533 1467 0.957 84 439
    6 E 1227 1182 0.964 84 440
CH3PH2 Methyl phosphine 1 A 3152 3000 0.952 85 441
    2 A 3061 2938 0.960 85 442
    3 A 2356 2297 0.975 85 443
    4 A 1509 1450 0.961 85 444
    5 A 1395 1238 0.887 85 445
    6 A 1142 1086 0.951 85 446
    7 A 1031 977 0.948 85 447
    8 A 761 740 0.972 85 448
    9 A 707 677 0.957 85 449
    10 A 3142 2992 0.952 85 450
AlCl Aluminum monochloride 1 Σ 493 482 0.977 86 451
AlF Aluminum monofluoride 1 Σ 826 802 0.971 87 452
BeF Beryllium monofluoride 1 Σ 1250 1247 0.998 88 453
CH3PH2 Methyl phosphine 11 A 2362 2312 0.979 89 454
BeS beryllium sulfide 1 Σ 1031 998 0.968 90 455
PH2 Phosphino radical 1 A1 2332 2310 0.991 91 456
    2 A1 1157 1102 0.953 91 457
CH3PH2 Methyl phosphine 12 A 1512 1450 0.959 92 458
    13 A 1065 1017 0.955 92 459
    15 A 232 207 0.891 92 460
CH3SSCH3 Disulfide, dimethyl 1 A 3165 2990 0.945 93 461
BH Boron monohydride 1 Σ 2326 2367 1.018 94 462
NH2 Amino radical 1 A1 3389 3219 0.950 95 463
    2 A1 1624 1497 0.922 95 464
    3 B2 3489 3301 0.946 95 465
NH Imidogen 1 Σ 3289 3283 0.998 96 466
    1 Σ 3327 3314 0.996 96 467
SiH Silylidyne 1 Σ 1988 2043 1.027 97 468
BeCl beryllium chloride 1 Σ 863 847 0.981 98 469
CH3SSCH3 Disulfide, dimethyl 2 A 3151 2983 0.947 99 470
    3 A 3063 2913 0.951 99 471
    4 A 1504 1426 0.948 99 472
SiH2 silicon dihydride 1 A1 2028 1996 0.984 100 473
    2 A1 1032 999 0.968 100 474
    3 B2 2025 1993 0.984 100 475
CH3SSCH3 Disulfide, dimethyl 5 A 1498 1419 0.947 101 476
SO Sulfur monoxide 1 Σ 1119 1069 0.955 102 477
CH3SSCH3 Disulfide, dimethyl 6 A 1425 1311 0.920 103 478
SiCl Clorosilylidyne 1 Σ 526 536 1.018 104 479
NF nitrogen fluoride 1 Σ 1195 1141 0.955 105 480
PH phosphorus monohydride 1 Σ 2285 2364 1.035 106 481
    1 Σ 2315 2415 1.043 106 482
AlH aluminum monohydride 1 Σ 1679 1682 1.002 107 483
CH3SSCH3 Disulfide, dimethyl 7 A 1025 955 0.932 108 484
    8 A 1016 949 0.934 108 485
    9 A 744 694 0.933 108 486
HNO Nitrosyl hydride 1 A' 2997 2684 0.895 109 487
    2 A' 1712 1565 0.914 109 488
    3 A' 1635 1501 0.918 109 489
MgH magnesium monohydride 1 Σ 1454 1493 1.026 110 490
Li2 Lithium diatomic 1 Σg 350 351 1.003 111 491
BH2 boron dihydride 2 B2 2729 954 0.349 112 492
AlH2 aluminum dihydride 1 A1 1851 1770 0.956 113 493
    2 A1 764 760 0.994 113 494
    3 B2 1889 1807 0.956 113 495
CH3SSCH3 Disulfide, dimethyl 10 A 504 509 1.009 114 496
    11 A 245 240 0.981 114 497
MgF Magnesium monofluoride 1 Σ 730 712 0.975 115 498
MgCl magnesium monochloride 1 Σ 466 462 0.991 116 499
ClO Monochlorine monoxide 1 Σ 806 854 1.059 117 500
CH3SSCH3 Disulfide, dimethyl 12 A 174 134 0.770 118 501
PF phosphorus monofluoride 1 Σ 834 847 1.015 119 502
SF Monosulfur monofluoride 1 Σ 803 838 1.043 120 503
PCl phosphorus chloride 1 Σ 522 551 1.057 121 504
PN Phosphorus mononitride 1 Σ 1403 1337 0.953 122 505
BCl boron monochloride 1 Σ 869 840 0.967 123 506
CH3SSCH3 Disulfide, dimethyl 13 A 99 117 1.178 124 507
    14 B 3164 2990 0.945 124 508
    15 B 3151 2983 0.947 124 509
    16 B 3062 2915 0.952 124 510
S2 Sulfur diatomic 1 Σg 715 726 1.014 125 511
Na2 Sodium diatomic 1 Σg 156 159 1.022 126 512
CH3SSCH3 Disulfide, dimethyl 17 B 1509 1430 0.947 127 513
C4H9N Pyrrolidine 36 A" 61 65 1.065 128 514
    35 A" 636 600 0.943 128 515
    34 A" 888 848 0.955 128 516
    33 A" 959 883 0.921 128 517
    32 A" 1131 1023 0.905 128 518
    31 A" 1164 1099 0.944 128 519
    30 A" 1229 1171 0.953 128 520
    29 A" 1277 1203 0.942 128 521
    28 A" 1329 1211 0.912 128 522
    27 A" 1358 1268 0.934 128 523
    26 A" 1480 1341 0.906 128 524
    25 A" 1523 1412 0.927 128 525
    24 A" 1550 1459 0.942 128 526
    23 A" 2968 2818 0.949 128 527
CN Cyano radical 1 Σ 2655 2069 0.779 129 528
SF6 Sulfur Hexafluoride 1 A1g 751 774 1.029 130 529
    2 Eg 648 642 0.991 130 530
    3 T1u 973 948 0.973 130 531
    4 T1u 609 616 1.011 130 532
    5 T2g 515 525 1.020 130 533
    6 T2u 345 347 1.005 130 534
C3H4 cyclopropene 1 A1 3320 3158 0.951 131 535
    2 A1 3078 2909 0.945 131 536
    3 A1 1727 1653 0.957 131 537
    4 A1 1549 1483 0.957 131 538
    5 A1 1188 1110 0.935 131 539
    6 A1 940 905 0.963 131 540
    7 A2 1031 996 0.966 131 541
    8 A2 833 820 0.985 131 542
    9 B1 3151 2995 0.950 131 543
    10 B1 1123 1088 0.969 131 544
    11 B1 584 569 0.974 131 545
    12 B2 3272 3124 0.955 131 546
    13 B2 1092 1043 0.955 131 547
    14 B2 1051 1011 0.962 131 548
    15 B2 812 769 0.947 131 549
SiH2Cl2 dichlorosilane 1 A1 2295 2224 0.969 132 550
    2 A1 972 954 0.981 132 551
    3 A1 535 527 0.985 132 552
    4 A1 200 188 0.942 132 553
    5 A2 748 710 0.949 132 554
    6 B1 2311 2237 0.968 132 555
    7 B1 617 602 0.976 132 556
    8 B2 914 876 0.958 132 557
    9 B2 597 590 0.988 132 558
HCP HCP 1 Σ 3355 3217 0.959 133 559
    2 Σ 1346 1278 0.949 133 560
    3 Π 692 674 0.975 133 561
LiH Lithium Hydride 1 Σ 1382 1405 1.017 134 562
CH3SSCH3 Disulfide, dimethyl 18 B 1489 1415 0.950 135 563
    19 B 1417 1303 0.920 135 564
    20 B 1023 955 0.934 135 565
    21 B 1016 949 0.934 135 566
    22 B 740 691 0.934 135 567
    23 B 273 274 1.002 135 568
    24 B 187 134 0.718 135 569
NaCl Sodium Chloride 1 Σ 365 365 0.998 136 570
NH3 Ammonia 1 A1 3512 3337 0.950 137 571
    2 A1 1180 950 0.805 137 572
    3 E 3647 3444 0.944 137 573
    4 E 1772 1627 0.918 137 574
NaF sodium fluoride 1 Σ 578 536 0.926 138 575
MgH2 magnesium dihydride 2 Σu 1608 1572 0.978 139 576
    3 Πu 454 440 0.969 139 577
H2O Water 1 A1 3861 3657 0.947 140 578
    2 A1 1755 1595 0.909 140 579
    3 B2 3981 3756 0.944 140 580
BeH2 beryllium dihydride 2 Σu 2229 2159 0.969 141 581
    3 Πu 717 698 0.974 141 582
C5H6 1,3-Cyclopentadiene 1 A1 3241 3091 0.954 142 583
    2 A1 3216 3075 0.956 142 584
    3 A1 3047 2886 0.947 142 585
    4 A1 1599 1500 0.938 142 586
    5 A1 1464 1378 0.941 142 587
    6 A1 1423 1365 0.959 142 588
    7 A1 1145 1106 0.966 142 589
    8 A1 1024 994 0.971 142 590
    9 A1 945 915 0.969 142 591
    10 A1 815 802 0.984 142 592
    11 A2 1159 1100 0.949 142 593
    12 A2 899 941 1.046 142 594
    13 A2 710 700 0.986 142 595
    14 A2 508 516 1.016 142 596
    15 B1 3084 2900 0.940 142 597
    16 B1 946 925 0.978 142 598
    17 B1 924 891 0.965 142 599
    18 B1 676 664 0.982 142 600
    19 B1 338 350 1.036 142 601
    20 B2 3233 3105 0.960 142 602
    21 B2 3208 3043 0.949 142 603
    22 B2 1670 1580 0.946 142 604
    23 B2 1343 1292 0.962 142 605
    24 B2 1303 1239 0.951 142 606
    25 B2 1128 1090 0.967 142 607
    26 B2 994 959 0.965 142 608
    27 B2 821 805 0.980 142 609
C5H8 1,4-Pentadiene 1 A 3238 3080 0.951 143 610
    2 A 3158 3012 0.954 143 611
    3 A 3145 3012 0.958 143 612
    4 A 3043 2900 0.953 143 613
    5 A 1736 1644 0.947 143 614
    6 A 1521 1433 0.942 143 615
    7 A 1469 1413 0.962 143 616
    8 A 1334 1295 0.970 143 617
    9 A 1289 1263 0.980 143 618
    10 A 1102 1120 1.017 143 619
    11 A 1018 995 0.977 143 620
    12 A 930 918 0.987 143 621
    13 A 922 876 0.951 143 622
    14 A 683 562 0.823 143 623
    15 A 378 421 1.115 143 624
    16 A 305 137 0.450 143 625
    17 A 87 102 1.176 143 626
    18 A 3238 3080 0.951 143 627
    19 A 3158 3012 0.954 143 628
    20 A 3145 3012 0.958 143 629
    21 A 3088 2982 0.966 143 630
    22 A 1726 1640 0.950 143 631
    23 A 1476 1413 0.958 143 632
    24 A 1347 1314 0.975 143 633
    25 A 1325 1280 0.966 143 634
    26 A 1195 1060 0.887 143 635
    27 A 1019 995 0.977 143 636
    28 A 988 995 1.007 143 637
    29 A 921 920 0.999 143 638
    30 A 909 760 0.836 143 639
    31 A 607 721 1.187 143 640
HOCl hypochlorous acid 2 A' 1338 1239 0.926 144 641
    3 A' 722 724 1.003 144 642
Si2H6 disilane 7 Eg 2211 2155 0.975 145 643
    8 Eg 945 929 0.983 145 644
    9 Eg 655 625 0.955 145 645
    10 Eu 2219 2179 0.982 145 646
PH3 Phosphine 1 A1 2366 2323 0.982 146 647
    2 A1 1058 992 0.937 146 648
    3 E 2376 2328 0.980 146 649
    4 E 1164 1118 0.961 146 650
SiH4 Silane 2 E 978 975 0.997 147 651
    3 T2 2236 2191 0.980 147 652
    4 T2 929 914 0.984 147 653
LiO lithium oxide 1 Σ 915 815 0.891 148 654
P2 Phosphorus diatomic 1 Σg 806 781 0.968 149 655
HCF Fluoromethylene 1 A' 2818 2643 0.938 150 656
    2 A' 1488 1403 0.943 150 657
H2S2 Disulfane 1 A 2603 2556 0.982 151 658
    2 A 929 882 0.950 151 659
    3 A 505 515 1.020 151 660
    4 A 435 417 0.960 151 661
    5 B 2604 2559 0.983 151 662
    6 B 927 878 0.947 151 663
SiH3F monofluorosilane 1 A1 2263 2206 0.975 152 664
    2 A1 1034 990 0.957 152 665
    3 A1 885 872 0.985 152 666
    4 E 2268 2196 0.968 152 667
    5 E 972 956 0.984 152 668
    6 E 754 728 0.965 152 669
BeH beryllium monohydride 1 Σ 2017 2061 1.022 153 670
SiH3 Silyl radical 1 A1 2201 2136 0.970 154 671
    2 A1 770 728 0.945 154 672
    3 E 2235 2185 0.978 154 673
    4 E 942 922 0.979 154 674
HPO HPO 1 A' 2126 2095 0.986 155 675
    2 A' 1236 1188 0.961 155 676
    3 A' 1042 986 0.945 155 677
SO Sulfur monoxide 1 Σ 1178 1151 0.977 156 678
SH Mercapto radical 1 Σ 2593 2696 1.040 157 679
HOF Hypofluorous acid 1 A' 3806 3537 0.929 158 680
    2 A' 1484 1393 0.938 158 681
    3 A' 992 886 0.893 158 682
HBS hydrogen boron sulfide 1 Σ 2811 2736 0.973 159 683
    2 Σ 1228 1172 0.955 159 684
SCl sulfur monochloride 1 Σ 537 577 1.075 160 685
HBO Boron hydride oxide 1 Σ 2885 2850 0.988 161 686
    2 Σ 1901 1826 0.960 161 687
    3 Π 788 756 0.959 161 688
BeOH beryllium hydroxide 2 A' 1305 1246 0.954 162 689
Si2H6 disilane 11 Eu 961 940 0.978 163 690
    12 Eu 393 379 0.965 163 691
CH2NH Methanimine 1 A' 3473 3263 0.939 164 692
    2 A' 3169 3024 0.954 164 693
    3 A' 3064 2914 0.951 164 694
    4 A' 1729 1638 0.948 164 695
    5 A' 1516 1452 0.958 164 696
    6 A' 1428 1344 0.942 164 697
    7 A' 1106 1058 0.957 164 698
    8 A" 1193 1127 0.944 164 699
    9 A" 1092 1061 0.971 164 700
AlH3 aluminum trihydride 1 A1' 1937 1900 0.981 165 701
    2 A2" 715 698 0.975 165 702
    3 E' 1949 1883 0.966 165 703
    4 E' 790 783 0.992 165 704
HOCl hypochlorous acid 1 A' 3832 3609 0.942 166 705
Si2H6 disilane 1 A1g 2211 2152 0.973 167 706
    2 A1g 943 909 0.964 167 707
    3 A1g 444 434 0.979 167 708
    4 A1u 145 131 0.904 167 709
    5 A2u 2201 2154 0.979 167 710
    6 A2u 868 844 0.971 167 711
SiH3Cl chlorosilane 1 A1 2259 2201 0.974 168 712
    2 A1 975 949 0.973 168 713
    3 A1 552 551 0.998 168 714
    4 E 2272 2195 0.966 168 715
    5 E 965 954 0.989 168 716
    6 E 686 664 0.968 168 717

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.

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