National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 MP2/6-31+G**

Scale factor How many Source
Molecules Vibrations
0.941 ± 0.031 270 2689 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CCl4 Carbon tetrachloride 1 A1 478 459 0.961 1 1
    2 E 225 217 0.963 1 2
    3 T2 826 776 0.939 1 3
    4 T2 333 314 0.943 1 4
CH3OH Methyl alcohol 1 A' 3897 3681 0.945 2 5
    2 A' 3249 3000 0.923 2 6
    3 A' 3102 2844 0.917 2 7
    4 A' 1562 1477 0.946 2 8
    5 A' 1523 1455 0.956 2 9
    6 A' 1377 1345 0.977 2 10
    7 A' 1090 1060 0.973 2 11
    8 A' 1065 1033 0.970 2 12
    9 A" 3180 2960 0.931 2 13
    10 A" 1549 1477 0.953 2 14
    11 A" 1199 1165 0.972 2 15
    12 A" 326 200 0.614 2 16
C6H6 Benzene 1 A1g 3278 3062 0.934 3 17
    2 A1g 1020 992 0.973 3 18
    3 A2g 1392 1326 0.953 3 19
    4 A2u 675 673 0.997 3 20
    5 B1u 3243 3068 0.946 3 21
    6 B1u 1017 1010 0.993 3 22
    7 B2g 879 995 1.132 3 23
    8 B2g 292 703 2.411 3 24
    9 B2u 1465 1310 0.894 3 25
    10 B2u 1195 1150 0.962 3 26
    11 E1g 837 849 1.014 3 27
    12 E1u 3268 3063 0.937 3 28
    13 E1u 1531 1486 0.971 3 29
    14 E1u 1075 1038 0.966 3 30
    15 E2g 3253 3047 0.937 3 31
    16 E2g 1662 1596 0.960 3 32
    17 E2g 1218 1178 0.967 3 33
    18 E2g 616 606 0.984 3 34
    19 E2u 897 975 1.087 3 35
    20 E2u 377 410 1.087 3 36
CH3CCl3 Ethane, 1,1,1-trichloro- 1 A1 3140 2951 0.940 4 37
    2 A1 1465 1386 0.946 4 38
    3 A1 1129 1075 0.952 4 39
    4 A1 547 526 0.961 4 40
    5 A1 364 344 0.946 4 41
    6 A2 332 214 0.644 4 42
    7 E 3251 3014 0.927 4 43
    8 E 1519 1457 0.959 4 44
    9 E 1143 1088 0.952 4 45
    10 E 769 724 0.941 4 46
    11 E 361 351 0.973 4 47
    12 E 251 239 0.951 4 48
CH4 Methane 1 A1 3120 2917 0.935 5 49
    2 E 1600 1534 0.959 5 50
    3 T2 3265 3019 0.925 5 51
    4 T2 1395 1306 0.936 5 52
CH3Cl Methyl chloride 1 A1 3161 2966 0.938 6 53
    2 A1 1458 1355 0.929 6 54
    3 A1 782 732 0.937 6 55
    4 E 3278 3042 0.928 6 56
    5 E 1525 1455 0.954 6 57
    6 E 1074 1015 0.945 6 58
HCN Hydrogen cyanide 1 Σ 3514 3312 0.943 7 59
    2 Σ 2029 2089 1.030 7 60
    3 Π 695 712 1.024 7 61
CH3SH Methanethiol 1 A' 3253 3000 0.922 8 62
    2 A' 3144 2931 0.932 8 63
    3 A' 2829 2597 0.918 8 64
    4 A' 1528 1475 0.966 8 65
    5 A' 1434 1335 0.931 8 66
    6 A' 1143 1074 0.940 8 67
    7 A' 835 803 0.962 8 68
    8 A' 756 708 0.937 8 69
    9 A" 3248 3000 0.924 8 70
    10 A" 1505 1430 0.950 8 71
    11 A" 1019 976 0.958 8 72
CH3CN Acetonitrile 1 A1 3143 2954 0.940 9 73
    2 A1 2218 2267 1.022 9 74
    3 A1 1455 1385 0.952 9 75
    4 A1 939 920 0.980 9 76
    5 E 3245 3009 0.927 9 77
    6 E 1522 1448 0.951 9 78
    7 E 1082 1041 0.962 9 79
    8 E 334 362 1.084 9 80
CS2 Carbon disulfide 1 Σg 683 658 0.963 10 81
    2 Σu 1629 1535 0.942 10 82
    3 Πu 381 397 1.041 10 83
CF4 Carbon tetrafluoride 1 A1 898 909 1.012 11 84
    2 E 425 435 1.024 11 85
    3 T2 1284 1280 0.997 11 86
    4 T2 617 631 1.023 11 87
C3H6O 2-Propen-1-ol 1 A 3873 3675 0.949 12 88
    2 A 3334 3102 0.930 12 89
    3 A 3254 3022 0.929 12 90
    4 A 3231 2995 0.927 12 91
    5 A 3136 2934 0.936 12 92
    6 A 3080 2866 0.930 12 93
    7 A 1728 1654 0.957 12 94
    8 A 1561 1453 0.931 12 95
    9 A 1505 1414 0.939 12 96
    10 A 1443 1384 0.959 12 97
    11 A 1335 1320 0.989 12 98
    12 A 1296 1293 0.997 12 99
    13 A 1240 1191 0.960 12 100
    14 A 1186 1132 0.954 12 101
    15 A 1069 1110 1.038 12 102
    16 A 1027 1038 1.011 12 103
    17 A 984 995 1.011 12 104
    18 A 943 919 0.974 12 105
    19 A 937 885 0.944 12 106
    20 A 662 606 0.916 12 107
    22 A 344 377 1.098 12 108
    23 A 262 277 1.057 12 109
    24 A 113 188 1.666 12 110
C5H12 Pentane 1 A1 3206 2973 0.927 13 111
    2 A1 3110 2892 0.930 13 112
    3 A1 3106 2866 0.923 13 113
    4 A1 3086 2866 0.929 13 114
    5 A1 1554 1480 0.952 13 115
    6 A1 1540 1463 0.950 13 116
    7 A1 1530 1450 0.948 13 117
    8 A1 1456 1379 0.947 13 118
    9 A1 1400 1346 0.961 13 119
    10 A1 1196 1144 0.956 13 120
    11 A1 1089 1036 0.952 13 121
    12 A1 900 867 0.963 13 122
    13 A1 408 401 0.983 13 123
    14 A1 181 179 0.991 13 124
    15 A2 3203 2967 0.926 13 125
    16 A2 3152 2908 0.923 13 126
    17 A2 1544 1462 0.947 13 127
    18 A2 1353 1346 0.995 13 128
    19 A2 1298 1269 0.978 13 129
    20 A2 1011 993 0.982 13 130
    21 A2 784 766 0.977 13 131
    22 A2 260 210 0.807 13 132
    23 A2 103 131 1.267 13 133
    24 B1 3203 2965 0.926 13 134
    25 B1 3165 2930 0.926 13 135
    26 B1 3131 2930 0.936 13 136
    27 B1 1544 1469 0.952 13 137
    28 B1 1351 1303 0.964 13 138
    29 B1 1244 1170 0.941 13 139
    30 B1 887 858 0.968 13 140
    31 B1 746 727 0.975 13 141
    32 B1 249 215 0.863 13 142
    33 B1 116 88 0.760 13 143
    34 B2 3205 2965 0.925 13 144
    35 B2 3110 2879 0.926 13 145
    36 B2 3101 2866 0.924 13 146
    37 B2 1548 1476 0.953 13 147
    38 B2 1532 1456 0.950 13 148
    39 B2 1453 1389 0.956 13 149
    40 B2 1443 1379 0.955 13 150
    41 B2 1315 1269 0.965 13 151
    42 B2 1120 1073 0.958 13 152
    43 B2 1073 1024 0.955 13 153
    44 B2 958 910 0.950 13 154
    45 B2 404 406 1.005 13 155
C6H14 Hexane 1 Ag 3205 2966 0.926 14 156
    2 Ag 3110 2877 0.925 14 157
    3 Ag 3103 2863 0.923 14 158
    4 Ag 3085 2852 0.925 14 159
    5 Ag 1549 1460 0.942 14 160
    6 Ag 1536 1460 0.951 14 161
    7 Ag 1528 1440 0.943 14 162
    8 Ag 1454 1397 0.960 14 163
    9 Ag 1443 1366 0.946 14 164
    10 Ag 1367 1305 0.955 14 165
    11 Ag 1192 1140 0.956 14 166
    12 Ag 1116 1065 0.954 14 167
    13 Ag 1055 1007 0.954 14 168
    14 Ag 931 901 0.967 14 169
    15 Ag 375 371 0.988 14 170
    16 Ag 302 305 1.009 14 171
    17 Au 3203 2967 0.926 14 172
    18 Au 3165 2936 0.928 14 173
    19 Au 3140 2920 0.930 14 174
    20 Au 1543 1460 0.946 14 175
    21 Au 1359 1303 0.959 14 176
    22 Au 1283 1222 0.952 14 177
    23 Au 1029 1010 0.981 14 178
    24 Au 827 824 0.996 14 179
    25 Au 743 726 0.978 14 180
    26 Au 259 216 0.833 14 181
    27 Au 100 94 0.944 14 182
    28 Au 72 61 0.851 14 183
    29 Bg 3203 2966 0.926 14 184
    30 Bg 3157 2908 0.921 14 185
    31 Bg 3128 2908 0.930 14 186
    32 Bg 1544 1460 0.946 14 187
    33 Bg 1349 1305 0.967 14 188
    34 Bg 1334 1283 0.962 14 189
    35 Bg 1242 1168 0.941 14 190
    36 Bg 927 894 0.964 14 191
    37 Bg 762 740 0.971 14 192
    38 Bg 248 208 0.839 14 193
    39 Bg 146 125 0.855 14 194
    40 Bu 3205 2967 0.926 14 195
    41 Bu 3110 2884 0.927 14 196
    42 Bu 3105 2867 0.923 14 197
    43 Bu 3089 2851 0.923 14 198
    44 Bu 1554 1476 0.950 14 199
    45 Bu 1542 1465 0.950 14 200
    46 Bu 1529 1452 0.950 14 201
    47 Bu 1454 1387 0.954 14 202
    48 Bu 1423 1375 0.966 14 203
    49 Bu 1292 1249 0.966 14 204
    50 Bu 1111 1061 0.955 14 205
    51 Bu 1091 1035 0.948 14 206
    52 Bu 920 888 0.965 14 207
    53 Bu 474 470 0.991 14 208
    54 Bu 132 139 1.050 14 209
CO2 Carbon dioxide 1 Σg 1319 1333 1.011 15 210
    2 Σu 2413 2349 0.973 15 211
    3 Πu 636 667 1.049 15 212
C8H8 cubane 1 A1g 3211 2995 0.933 16 213
    2 A1g 1039 1002 0.965 16 214
    3 A2u 3174 2978 0.938 16 215
    4 A2u 974 839 0.862 16 216
    5 Eg 1143 1083 0.948 16 217
    6 Eg 939 912 0.971 16 218
    7 Eu 1089 1151 1.056 16 219
    8 Eu 574 617 1.074 16 220
    9 T1g 1164 1130 0.971 16 221
    10 T1u 3193 2978 0.933 16 222
    11 T1u 1292 1230 0.952 16 223
    12 T1u 880 853 0.969 16 224
    13 T2g 3185 2970 0.933 16 225
    14 T2g 1217 1182 0.971 16 226
    15 T2g 833 821 0.986 16 227
    16 T2g 639 665 1.041 16 228
    17 T2u 1082 1036 0.957 16 229
    18 T2u 849 829 0.977 16 230
C3H4N2 1H-Imidazole 1 A' 3724 3517 0.944 17 231
    2 A' 3360 3143 0.935 17 232
    3 A' 3342 3123 0.935 17 233
    4 A' 3335 3110 0.932 17 234
    5 A' 1560 1448 0.928 17 235
    6 A' 1525 1404 0.921 17 236
    7 A' 1487 1328 0.893 17 237
    8 A' 1395 1265 0.907 17 238
    9 A' 1297 1188 0.916 17 239
    10 A' 1191 1098 0.922 17 240
    11 A' 1169 1062 0.908 17 241
    12 A' 1121 1013 0.903 17 242
    13 A' 1098 988 0.900 17 243
    14 A' 938 923 0.984 17 244
    15 A' 899 898 0.998 17 245
    16 A" 808 831 1.029 17 246
    17 A" 762 758 0.995 17 247
    18 A" 687 674 0.982 17 248
    19 A" 666 663 0.995 17 249
    20 A" 615 621 1.009 17 250
    21 A" 475 539 1.135 17 251
C3H3NO Oxazole 1 A' 3384 3170 0.937 18 252
    2 A' 3370 3144 0.933 18 253
    3 A' 3352 3141 0.937 18 254
    4 A' 1570 1537 0.979 18 255
    5 A' 1530 1504 0.983 18 256
    6 A' 1379 1324 0.960 18 257
    7 A' 1294 1252 0.968 18 258
    8 A' 1199 1139 0.950 18 259
    9 A' 1148 1086 0.946 18 260
    10 A' 1125 1078 0.958 18 261
    11 A' 1091 1046 0.959 18 262
    12 A' 915 899 0.983 18 263
    13 A' 908 854 0.941 18 264
    14 A" 818 907 1.109 18 265
    15 A" 804 830 1.032 18 266
    16 A" 724 750 1.035 18 267
    17 A" 652 647 0.992 18 268
    18 A" 602 607 1.008 18 269
CH2N4 1H-Tetrazole 1 A' 3711 3447 0.929 19 270
    2 A' 3375 3102 0.919 19 271
    3 A' 1500 1441 0.961 19 272
    4 A' 1492 1384 0.928 19 273
    5 A' 1273 1259 0.989 19 274
    6 A' 1196 1159 0.969 19 275
    7 A' 1149 1084 0.944 19 276
    8 A' 1112 1015 0.913 19 277
    9 A' 1085 1002 0.924 19 278
    10 A' 1005 969 0.964 19 279
    11 A' 962 925 0.961 19 280
    12 A" 803 906 1.128 19 281
    13 A" 715 663 0.927 19 282
    14 A" 685 658 0.960 19 283
    15 A" 570 578 1.014 19 284
C3H3N3 1,3,5-Triazine 1 A1' 3279 3042 0.928 20 285
    2 A1' 1144 1132 0.990 20 286
    3 A1' 1014 992 0.979 20 287
    4 A2' 1423 1278 0.898 20 288
    5 A2' 1254 1068 0.852 20 289
    6 A2" 909 925 1.018 20 290
    7 A2" 753 737 0.979 20 291
    8 E' 3275 3056 0.933 20 292
    9 E' 1611 1555 0.965 20 293
    10 E' 1463 1410 0.964 20 294
    11 E' 1205 1176 0.976 20 295
    12 E' 687 657 0.957 20 296
    13 E" 1015 830 0.818 20 297
    14 E" 345 340 0.986 20 298
CF3CN Acetonitrile, trifluoro- 1 A1 2196 2275 1.036 21 299
    2 A1 1258 1227 0.975 21 300
    3 A1 804 802 0.997 21 301
    4 A1 520 522 1.003 21 302
    5 E 1212 1214 1.001 21 303
    6 E 614 618 1.006 21 304
    7 E 452 463 1.025 21 305
    8 E 178 196 1.102 21 306
CH3CF3 Ethane, 1,1,1-trifluoro- 1 A1 3158 2974 0.942 22 307
    2 A1 1482 1412 0.953 22 308
    3 A1 1323 1278 0.966 22 309
    4 A1 833 828 0.994 22 310
    5 A1 598 606 1.014 22 311
    6 A2 253 225 0.889 22 312
    7 E 3271 3042 0.930 22 313
    8 E 1532 1450 0.946 22 314
    9 E 1253 1230 0.982 22 315
    10 E 996 964 0.968 22 316
    11 E 530 540 1.018 22 317
    12 E 365 365 0.999 22 318
C2N2 Cyanogen 1 Σg 2244 2330 1.038 23 319
    2 Σg 863 846 0.980 23 320
    3 Σu 2053 2158 1.051 23 321
    4 Πg 459 503 1.095 23 322
    5 Πu 226 234 1.038 23 323
OCS Carbonyl sulfide 1 Σ 2082 2062 0.991 24 324
    2 Σ 899 859 0.955 24 325
    3 Π 483 520 1.077 24 326
C5H12 Propane, 2,2-dimethyl- 1 A1 3101 2909 0.938 25 327
    2 A1 1473 1381 0.938 25 328
    3 A1 755 733 0.971 25 329
    4 A2 197 198 1.005 25 330
    5 E 3189 2955 0.927 25 331
    6 E 1528 1451 0.949 25 332
    7 E 1113 999 0.898 25 333
    8 E 338 335 0.992 25 334
    9 T1 3188 2975 0.933 25 335
    10 T1 1521 1461 0.961 25 336
    11 T1 981 932 0.950 25 337
    12 T1 283 203 0.717 25 338
    13 T2 3194 2959 0.926 25 339
    14 T2 3093 2876 0.930 25 340
    15 T2 1557 1475 0.947 25 341
    16 T2 1434 1372 0.957 25 342
    17 T2 1320 1256 0.952 25 343
    18 T2 969 925 0.955 25 344
    19 T2 423 418 0.988 25 345
C3O2 Carbon suboxide 1 Σg 2223 2196 0.988 26 346
    2 Σg 773 786 1.017 26 347
    3 Σu 2456 2258 0.919 26 348
    4 Σu 1598 1573 0.984 26 349
    5 Πg 567 573 1.010 26 350
    6 Πu 583 550 0.944 26 351
    7 Πu 136 61 0.449 26 352
ClCN chlorocyanogen 1 Σ 2141 2216 1.035 27 353
    2 Σ 753 744 0.988 27 354
    3 Π 326 378 1.158 27 355
C6H10 1,5-Hexadiene 1 A 3328 3082 0.926 28 356
    2 A 3230 3005 0.930 28 357
    3 A 3216 2984 0.928 28 358
    4 A 3171 2846 0.898 28 359
    5 A 3094 1642 0.531 28 360
    6 A 1716 1442 0.840 28 361
    7 A 1521 1416 0.931 28 362
    8 A 1487 1334 0.897 28 363
    9 A 1394 1280 0.918 28 364
    10 A 1342 1187 0.885 28 365
    11 A 1265 1025 0.810 28 366
    12 A 1107 924 0.834 28 367
    13 A 1073 402 0.375 28 368
    14 A 1027 351 0.342 28 369
    15 A 972 2905 2.990 28 370
    16 A 923 1212 1.313 28 371
    17 A 794 995 1.253 28 372
    18 A 639 912 1.427 28 373
    19 A 423 774 1.830 28 374
    20 A 354 649 1.832 28 375
    23 B 3328 2911 0.875 28 376
    24 B 3229 1280 0.396 28 377
    26 B 3152 996 0.316 28 378
    27 B 3101 913 0.294 28 379
    28 B 1719 614 0.357 28 380
    29 B 1531 264 0.172 28 381
    30 B 1490 3080 2.068 28 382
    31 B 1348 2995 2.221 28 383
    32 B 1330 2975 2.237 28 384
    33 B 1291 2835 2.196 28 385
    34 B 1206 1642 1.361 28 386
    35 B 1029 1445 1.404 28 387
    36 B 982 1419 1.445 28 388
    38 B 923 1246 1.349 28 389
    41 B 221 552 2.499 28 390
CH3F Methyl fluoride 1 A1 3144 2930 0.932 29 391
    2 A1 1525 1464 0.960 29 392
    3 A1 1057 1049 0.992 29 393
    4 E 3260 3006 0.922 29 394
    5 E 1551 1467 0.946 29 395
    6 E 1214 1182 0.974 29 396
CO Carbon monoxide 1 Σ 2107 2170 1.030 30 397
CH3SiH3 methyl silane 1 A1 3123 2898 0.928 31 398
    2 A1 2325 2166 0.932 31 399
    3 A1 1352 1260 0.932 31 400
    4 A1 992 940 0.947 31 401
    5 A1 715 700 0.978 31 402
    6 A2 206 187 0.907 31 403
    7 E 3226 2982 0.924 31 404
    8 E 2328 2169 0.932 31 405
    9 E 1501 1403 0.935 31 406
    10 E 1008 980 0.972 31 407
    11 E 921 868 0.942 31 408
    12 E 532 540 1.016 31 409
BeO beryllium oxide 1 Σ 1379 1457 1.057 32 410
MgO magnesium oxide 1 Σ 997 785 0.788 33 411
NaOH sodium hydroxide 1 Σ 4003 3637 0.909 34 412
    2 Σ 545 540 0.992 34 413
    3 Π 317 300 0.945 34 414
H2 Hydrogen diatomic 1 Σg 4609 4401 0.955 35 415
CH3OCH2CN Methoxyacetonitrile 1 A 3259 3018 0.926 36 416
    2 A 3213 2985 0.929 36 417
    3 A 3180 2958 0.930 36 418
    4 A 3096 2945 0.951 36 419
    5 A 3093 2922 0.945 36 420
    6 A 2194 2245 1.023 36 421
    7 A 1556 1472 0.946 36 422
    8 A 1540 1452 0.943 36 423
    9 A 1525 1439 0.944 36 424
    10 A 1513 1431 0.946 36 425
    11 A 1411 1368 0.970 36 426
    12 A 1325 1287 0.971 36 427
    13 A 1235 1199 0.971 36 428
    14 A 1202 1161 0.966 36 429
    15 A 1170 1127 0.964 36 430
    16 A 1047 1016 0.971 36 431
    17 A 952 925 0.972 36 432
    18 A 913 890 0.975 36 433
    19 A 587 586 0.998 36 434
    20 A 391 404 1.034 36 435
    21 A 329 347 1.054 36 436
    22 A 252 243 0.962 36 437
    23 A 172 170 0.989 36 438
    24 A 118 113 0.959 36 439
CN Cyano radical 1 Σ 2857 2069 0.724 37 440
CF3 Trifluoromethyl radical 1 A1 1095 1089 0.994 38 441
    2 A1 693 701 1.011 38 442
    3 E 1260 1260 1.000 38 443
    4 E 497 509 1.023 38 444
SF6 Sulfur Hexafluoride 1 A1g 735 774 1.052 39 445
    2 Eg 631 642 1.017 39 446
    3 T1u 943 948 1.005 39 447
    4 T1u 575 616 1.071 39 448
    5 T2g 484 525 1.086 39 449
    6 T2u 320 347 1.083 39 450
CS carbon monosulfide 1 Σ 1316 1285 0.977 40 451
HO2 Hydroperoxy radical 1 A' 3700 3436 0.929 41 452
    2 A' 1446 1392 0.962 41 453
    3 A' 1219 1098 0.900 41 454
CH Methylidyne 1 Σ 2985 2861 0.958 42 455
    1 Σ 3293 3145 0.955 42 456
OH Hydroxyl radical 1 Σ 3823 3738 0.978 43 457
CF Fluoromethylidyne 1 Σ 1278 1308 1.024 44 458
CCl carbon monochloride 1 Σ 906 877 0.968 45 459
HCP HCP 1 Σ 3416 3217 0.942 46 460
    2 Σ 1247 1278 1.025 46 461
    3 Π 672 674 1.004 46 462
LiCl lithium chloride 1 Σ 629 643 1.023 47 463
LiH Lithium Hydride 1 Σ 1416 1405 0.993 48 464
ClFO3 Perchloryl fluoride 1 A1 1084 1061 0.978 49 465
    2 A1 646 715 1.107 49 466
    3 A1 483 549 1.136 49 467
    4 E 1334 1315 0.986 49 468
    5 E 536 589 1.098 49 469
    6 E 346 405 1.170 49 470
SiO2 silicon dioxide 2 Σu 1412 1416 1.003 50 471
    3 Πu 215 273 1.268 50 472
NaH sodium hydride 1 Σ 1191 1172 0.984 51 473
HCl Hydrogen chloride 1 Σ 3112 2991 0.961 52 474
NaCl Sodium Chloride 1 Σ 363 365 1.006 53 475
PF5 Phosphorus pentafluoride 1 A1' 778 816 1.049 54 476
    2 A1' 644 648 1.006 54 477
    3 A2" 959 947 0.988 54 478
    4 A2" 540 575 1.065 54 479
    5 E' 1005 1024 1.019 54 480
    6 E' 503 533 1.060 54 481
    7 E' 163 174 1.068 54 482
    8 E" 477 520 1.089 54 483
HF Hydrogen fluoride 1 Σ 4116 4138 1.006 55 484
NaF sodium fluoride 1 Σ 511 536 1.049 56 485
MgH2 magnesium dihydride 2 Σu 1658 1572 0.948 57 486
    3 Πu 456 440 0.964 57 487
PCl3 Phosphorus trichloride 1 A1 522 504 0.966 58 488
    2 A1 268 252 0.940 58 489
    3 E 518 482 0.931 58 490
    4 E 186 198 1.066 58 491
N2 Nitrogen diatomic 1 Σg 2173 2359 1.086 59 492
F2 Fluorine diatomic 1 Σg 963 917 0.952 60 493
Cl2 Chlorine diatomic 1 Σg 542 560 1.033 61 494
SiF4 Silicon tetrafluoride 1 A1 771 800 1.038 62 495
    2 E 252 268 1.062 62 496
    3 T2 1007 1032 1.025 62 497
    4 T2 376 389 1.034 62 498
AlF3 Aluminum trifluoride 1 A1' 681 690 1.014 63 499
    2 A2" 298 297 0.997 63 500
    3 E' 946 935 0.988 63 501
    4 E' 243 263 1.082 63 502
AlH3 aluminum trihydride 1 A1' 2009 1900 0.946 64 503
    2 A2" 741 698 0.941 64 504
    3 E' 2016 1883 0.934 64 505
    4 E' 829 783 0.945 64 506
BeH2 beryllium dihydride 2 Σu 2318 2159 0.932 65 507
    3 Πu 731 698 0.955 65 508
LiF lithium fluoride 1 Σ 864 911 1.053 66 509
ClF Chlorine monofluoride 1 Σ 779 783 1.006 67 510
ClF3 Chlorine trifluoride 1 A1 756 752 0.995 68 511
    2 A1 512 529 1.033 68 512
    3 A1 298 328 1.099 68 513
    4 B1 310 328 1.056 68 514
    5 B2 728 702 0.964 68 515
    6 B2 404 442 1.095 68 516
PH3 Phosphine 1 A1 2528 2323 0.919 69 517
    2 A1 1074 992 0.924 69 518
    3 E 2543 2328 0.915 69 519
    4 E 1181 1118 0.947 69 520
SiH4 Silane 1 A1 2343 2187 0.933 70 521
    2 E 1019 975 0.957 70 522
    3 T2 2352 2191 0.932 70 523
    4 T2 975 914 0.937 70 524
N2O Nitrous oxide 1 Σ 2218 2282 1.029 71 525
    2 Σ 1280 1298 1.014 71 526
    3 Π 551 596 1.083 71 527
Cl3PO Phosphoryl chloride 1 A1 1307 1322 1.012 72 528
    2 A1 488 481 0.985 72 529
    3 A1 272 266 0.978 72 530
    4 E 606 590 0.973 72 531
    5 E 333 333 0.999 72 532
    6 E 189 187 0.987 72 533
SiCl4 Silane, tetrachloro- 1 A1 433 424 0.979 73 534
    2 E 149 150 1.006 73 535
    3 T2 641 621 0.969 73 536
    4 T2 226 221 0.979 73 537
PCl5 Phosphorus pentachloride 1 A1' 400 395 0.987 74 538
    2 A1' 290 370 1.276 74 539
    3 A2" 464 465 1.002 74 540
    4 A2" 311 299 0.961 74 541
    5 E' 588 592 1.007 74 542
    6 E' 276 273 0.991 74 543
    7 E' 95 100 1.055 74 544
    8 E" 267 261 0.979 74 545
SiO Silicon monoxide 1 Σ 1159 1242 1.071 75 546
SiF silicon monofluoride 1 Σ 816 857 1.050 76 547
MgS magnesium sulfide 1 Σ 556 529 0.951 77 548
SiN Silicon nitride 1 Σ 1478 1151 0.779 78 549
C2 Carbon diatomic 1 Σg 1893 1855 0.980 79 550
LiO lithium oxide 1 Σ 822 815 0.990 80 551
P2 Phosphorus diatomic 1 Σg 714 781 1.094 81 552
P4 Phosphorus tetramer 1 A1 626 601 0.960 82 553
    2 E 362 361 0.996 82 554
    3 T2 471 467 0.991 82 555
BS boron sulfide 1 Σ 1223 1180 0.965 83 556
AlS Aluminum sulfide 1 Σ 703 617 0.878 84 557
CP Carbon monophosphide 1 Σ 1210 1240 1.024 85 558
NaO sodium monoxide 1 Σ 494 492 0.996 86 559
SiS silicon monosulfide 1 Σ 753 750 0.996 87 560
BO boron monoxide 1 Σ 1903 1885 0.991 88 561
Si2 Silicon diatomic 1 Σg 553 511 0.924 89 562
H2S2 Disulfane 1 A 2797 2556 0.914 90 563
    2 A 947 882 0.931 90 564
    3 A 535 515 0.961 90 565
    4 A 444 417 0.941 90 566
    5 B 2799 2559 0.914 90 567
    6 B 940 878 0.934 90 568
AlCl Aluminum monochloride 1 Σ 491 482 0.982 91 569
AlF Aluminum monofluoride 1 Σ 765 802 1.049 92 570
BeF Beryllium monofluoride 1 Σ 1207 1247 1.033 93 571
BeH beryllium monohydride 1 Σ 2152 2061 0.958 94 572
BeS beryllium sulfide 1 Σ 1020 998 0.979 95 573
SiH3 Silyl radical 1 A1 2319 2136 0.921 96 574
    2 A1 824 728 0.884 96 575
    3 E 2354 2185 0.928 96 576
    4 E 986 922 0.935 96 577
BH Boron monohydride 1 Σ 2488 2367 0.951 97 578
B2O2 Diboron dioxide 1 Σg 2049 2060 1.006 98 579
    2 Σg 619 585 0.945 98 580
    3 Σu 1871 1898 1.014 98 581
    4 Πg 498 410 0.824 98 582
    5 Πu 215 213 0.991 98 583
NH Imidogen 1 Σ 3420 3283 0.960 99 584
    1 Σ 3451 3314 0.960 99 585
SiH Silylidyne 1 Σ 2137 2043 0.956 100 586
BeCl beryllium monochloride 1 Σ 881 847 0.961 101 587
SO Sulfur monoxide 1 Σ 1097 1151 1.049 102 588
    1 Σ 960 1069 1.113 102 589
HS Mercapto radical 1 Σ 2812 2696 0.959 103 590
SiCl Clorosilylidyne 1 Σ 539 536 0.994 104 591
NF nitrogen fluoride 1 Σ 1135 1141 1.005 105 592
PH phosphorus monohydride 1 Σ 2472 2364 0.956 106 593
    1 Σ 2497 2415 0.967 106 594
AlH aluminum monohydride 1 Σ 1755 1682 0.958 107 595
MgH magnesium monohydride 1 Σ 1545 1493 0.966 108 596
Li2 Lithium diatomic 1 Σg 339 351 1.038 109 597
HBS hydrogen boron sulfide 1 Σ 2915 2736 0.938 110 598
    2 Σ 1217 1172 0.963 110 599
MgF Magnesium monofluoride 1 Σ 682 712 1.043 111 600
MgCl magnesium monochloride 1 Σ 465 462 0.993 112 601
ClO Monochlorine monoxide 1 Σ 845 854 1.010 113 602
SCl sulfur monochloride 1 Σ 570 577 1.013 114 603
PF phosphorus monofluoride 1 Σ 811 847 1.044 115 604
SF Monosulfur monofluoride 1 Σ 817 838 1.026 116 605
PCl phosphorus chloride 1 Σ 546 551 1.011 117 606
PN Phosphorus mononitride 1 Σ 1159 1337 1.154 118 607
BCl boron monochloride 1 Σ 888 840 0.946 119 608
HBO Boron hydride oxide 1 Σ 2976 2850 0.958 120 609
    2 Σ 1803 1826 1.012 120 610
    3 Π 770 756 0.983 120 611
S2 Sulfur diatomic 1 Σg 695 726 1.044 121 612
Na2 Sodium diatomic 1 Σg 158 159 1.004 122 613

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.

300
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