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 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
CH3CN Acetonitrile 1 A1 3143 2954 0.940 8 62
    2 A1 2218 2267 1.022 8 63
    3 A1 1455 1385 0.952 8 64
    4 A1 939 920 0.980 8 65
    5 E 3245 3009 0.927 8 66
    6 E 1522 1448 0.951 8 67
    7 E 1082 1041 0.962 8 68
    8 E 334 362 1.084 8 69
CS2 Carbon disulfide 1 Σg 683 658 0.963 9 70
    2 Σu 1629 1535 0.942 9 71
    3 Πu 381 397 1.041 9 72
CF4 Carbon tetrafluoride 1 A1 898 909 1.012 10 73
    2 E 425 435 1.024 10 74
    3 T2 1284 1280 0.997 10 75
    4 T2 617 631 1.023 10 76
C3H6O 2-Propen-1-ol 1 A 3873 3675 0.949 11 77
    2 A 3334 3102 0.930 11 78
    3 A 3254 3022 0.929 11 79
    4 A 3231 2995 0.927 11 80
    5 A 3136 2934 0.936 11 81
    6 A 3080 2866 0.930 11 82
    7 A 1728 1654 0.957 11 83
    8 A 1561 1453 0.931 11 84
    9 A 1505 1414 0.939 11 85
    10 A 1443 1384 0.959 11 86
    11 A 1335 1320 0.989 11 87
    12 A 1296 1293 0.997 11 88
    13 A 1240 1191 0.960 11 89
    14 A 1186 1132 0.954 11 90
    15 A 1069 1110 1.038 11 91
    16 A 1027 1038 1.011 11 92
    17 A 984 995 1.011 11 93
    18 A 943 919 0.974 11 94
    19 A 937 885 0.944 11 95
    20 A 662 606 0.916 11 96
    22 A 344 377 1.098 11 97
    23 A 262 277 1.057 11 98
    24 A 113 188 1.666 11 99
C5H12 Pentane 1 A1 3206 2973 0.927 12 100
    2 A1 3110 2892 0.930 12 101
    3 A1 3106 2866 0.923 12 102
    4 A1 3086 2866 0.929 12 103
    5 A1 1554 1480 0.952 12 104
    6 A1 1540 1463 0.950 12 105
    7 A1 1530 1450 0.948 12 106
    8 A1 1456 1379 0.947 12 107
    9 A1 1400 1346 0.961 12 108
    10 A1 1196 1144 0.956 12 109
    11 A1 1089 1036 0.952 12 110
    12 A1 900 867 0.963 12 111
    13 A1 408 401 0.983 12 112
    14 A1 181 179 0.991 12 113
    15 A2 3203 2967 0.926 12 114
    16 A2 3152 2908 0.923 12 115
    17 A2 1544 1462 0.947 12 116
    18 A2 1353 1346 0.995 12 117
    19 A2 1298 1269 0.978 12 118
    20 A2 1011 993 0.982 12 119
    21 A2 784 766 0.977 12 120
    22 A2 260 210 0.807 12 121
    23 A2 103 131 1.267 12 122
    24 B1 3203 2965 0.926 12 123
    25 B1 3165 2930 0.926 12 124
    26 B1 3131 2930 0.936 12 125
    27 B1 1544 1469 0.952 12 126
    28 B1 1351 1303 0.964 12 127
    29 B1 1244 1170 0.941 12 128
    30 B1 887 858 0.968 12 129
    31 B1 746 727 0.975 12 130
    32 B1 249 215 0.863 12 131
    33 B1 116 88 0.760 12 132
    34 B2 3205 2965 0.925 12 133
    35 B2 3110 2879 0.926 12 134
    36 B2 3101 2866 0.924 12 135
    37 B2 1548 1476 0.953 12 136
    38 B2 1532 1456 0.950 12 137
    39 B2 1453 1389 0.956 12 138
    40 B2 1443 1379 0.955 12 139
    41 B2 1315 1269 0.965 12 140
    42 B2 1120 1073 0.958 12 141
    43 B2 1073 1024 0.955 12 142
    44 B2 958 910 0.950 12 143
    45 B2 404 406 1.005 12 144
C6H14 Hexane 1 Ag 3205 2966 0.926 13 145
    2 Ag 3110 2877 0.925 13 146
    3 Ag 3103 2863 0.923 13 147
    4 Ag 3085 2852 0.925 13 148
    5 Ag 1549 1460 0.942 13 149
    6 Ag 1536 1460 0.951 13 150
    7 Ag 1528 1440 0.943 13 151
    8 Ag 1454 1397 0.960 13 152
    9 Ag 1443 1366 0.946 13 153
    10 Ag 1367 1305 0.955 13 154
    11 Ag 1192 1140 0.956 13 155
    12 Ag 1116 1065 0.954 13 156
    13 Ag 1055 1007 0.954 13 157
    14 Ag 931 901 0.967 13 158
    15 Ag 375 371 0.988 13 159
    16 Ag 302 305 1.009 13 160
    17 Au 3203 2967 0.926 13 161
    18 Au 3165 2936 0.928 13 162
    19 Au 3140 2920 0.930 13 163
    20 Au 1543 1460 0.946 13 164
    21 Au 1359 1303 0.959 13 165
    22 Au 1283 1222 0.952 13 166
    23 Au 1029 1010 0.981 13 167
    24 Au 827 824 0.996 13 168
    25 Au 743 726 0.978 13 169
    26 Au 259 216 0.833 13 170
    27 Au 100 94 0.944 13 171
    28 Au 72 61 0.851 13 172
    29 Bg 3203 2966 0.926 13 173
    30 Bg 3157 2908 0.921 13 174
    31 Bg 3128 2908 0.930 13 175
    32 Bg 1544 1460 0.946 13 176
    33 Bg 1349 1305 0.967 13 177
    34 Bg 1334 1283 0.962 13 178
    35 Bg 1242 1168 0.941 13 179
    36 Bg 927 894 0.964 13 180
    37 Bg 762 740 0.971 13 181
    38 Bg 248 208 0.839 13 182
    39 Bg 146 125 0.855 13 183
    40 Bu 3205 2967 0.926 13 184
    41 Bu 3110 2884 0.927 13 185
    42 Bu 3105 2867 0.923 13 186
    43 Bu 3089 2851 0.923 13 187
    44 Bu 1554 1476 0.950 13 188
    45 Bu 1542 1465 0.950 13 189
    46 Bu 1529 1452 0.950 13 190
    47 Bu 1454 1387 0.954 13 191
    48 Bu 1423 1375 0.966 13 192
    49 Bu 1292 1249 0.966 13 193
    50 Bu 1111 1061 0.955 13 194
    51 Bu 1091 1035 0.948 13 195
    52 Bu 920 888 0.965 13 196
    53 Bu 474 470 0.991 13 197
    54 Bu 132 139 1.050 13 198
CO2 Carbon dioxide 1 Σg 1319 1333 1.011 14 199
    2 Σu 2413 2349 0.973 14 200
    3 Πu 636 667 1.049 14 201
C8H8 cubane 1 A1g 3211 2995 0.933 15 202
    2 A1g 1039 1002 0.965 15 203
    3 A2u 3174 2978 0.938 15 204
    4 A2u 974 839 0.862 15 205
    5 Eg 1143 1083 0.948 15 206
    6 Eg 939 912 0.971 15 207
    7 Eu 1089 1151 1.056 15 208
    8 Eu 574 617 1.074 15 209
    9 T1g 1164 1130 0.971 15 210
    10 T1u 3193 2978 0.933 15 211
    11 T1u 1292 1230 0.952 15 212
    12 T1u 880 853 0.969 15 213
    13 T2g 3185 2970 0.933 15 214
    14 T2g 1217 1182 0.971 15 215
    15 T2g 833 821 0.986 15 216
    16 T2g 639 665 1.041 15 217
    17 T2u 1082 1036 0.957 15 218
    18 T2u 849 829 0.977 15 219
C3H3NO Oxazole 1 A' 3384 3170 0.937 16 220
    2 A' 3370 3144 0.933 16 221
    3 A' 3352 3141 0.937 16 222
    4 A' 1570 1537 0.979 16 223
    5 A' 1530 1504 0.983 16 224
    6 A' 1379 1324 0.960 16 225
    7 A' 1294 1252 0.968 16 226
    8 A' 1199 1139 0.950 16 227
    9 A' 1148 1086 0.946 16 228
    10 A' 1125 1078 0.958 16 229
    11 A' 1091 1046 0.959 16 230
    12 A' 915 899 0.983 16 231
    13 A' 908 854 0.941 16 232
    14 A" 818 907 1.109 16 233
    15 A" 804 830 1.032 16 234
    16 A" 724 750 1.035 16 235
    17 A" 652 647 0.992 16 236
    18 A" 602 607 1.008 16 237
CH2N4 1H-Tetrazole 1 A' 3711 3447 0.929 17 238
    2 A' 3375 3102 0.919 17 239
    3 A' 1500 1441 0.961 17 240
    4 A' 1492 1384 0.928 17 241
    5 A' 1273 1259 0.989 17 242
    6 A' 1196 1159 0.969 17 243
    7 A' 1149 1084 0.944 17 244
    8 A' 1112 1015 0.913 17 245
    9 A' 1085 1002 0.924 17 246
    10 A' 1005 969 0.964 17 247
    11 A' 962 925 0.961 17 248
    12 A" 803 906 1.128 17 249
    13 A" 715 663 0.927 17 250
    14 A" 685 658 0.960 17 251
    15 A" 570 578 1.014 17 252
C3H3N3 1,3,5-Triazine 1 A1' 3279 3042 0.928 18 253
    2 A1' 1144 1132 0.990 18 254
    3 A1' 1014 992 0.979 18 255
    4 A2' 1423 1278 0.898 18 256
    5 A2' 1254 1068 0.852 18 257
    6 A2" 909 925 1.018 18 258
    7 A2" 753 737 0.979 18 259
    8 E' 3275 3056 0.933 18 260
    9 E' 1611 1555 0.965 18 261
    10 E' 1463 1410 0.964 18 262
    11 E' 1205 1176 0.976 18 263
    12 E' 687 657 0.957 18 264
    13 E" 1015 830 0.818 18 265
    14 E" 345 340 0.986 18 266
CF3CN Acetonitrile, trifluoro- 1 A1 2196 2275 1.036 19 267
    2 A1 1258 1227 0.975 19 268
    3 A1 804 802 0.997 19 269
    4 A1 520 522 1.003 19 270
    5 E 1212 1214 1.001 19 271
    6 E 614 618 1.006 19 272
    7 E 452 463 1.025 19 273
    8 E 178 196 1.102 19 274
CH3CF3 Ethane, 1,1,1-trifluoro- 1 A1 3158 2974 0.942 20 275
    2 A1 1482 1412 0.953 20 276
    3 A1 1323 1278 0.966 20 277
    4 A1 833 828 0.994 20 278
    5 A1 598 606 1.014 20 279
    6 A2 253 225 0.889 20 280
    7 E 3271 3042 0.930 20 281
    8 E 1532 1450 0.946 20 282
    9 E 1253 1230 0.982 20 283
    10 E 996 964 0.968 20 284
    11 E 530 540 1.018 20 285
    12 E 365 365 0.999 20 286
C2N2 Cyanogen 1 Σg 2244 2330 1.038 21 287
    2 Σg 863 846 0.980 21 288
    3 Σu 2053 2158 1.051 21 289
    4 Πg 459 503 1.095 21 290
    5 Πu 226 234 1.038 21 291
OCS Carbonyl sulfide 1 Σ 2082 2062 0.991 22 292
    2 Σ 899 859 0.955 22 293
    3 Π 483 520 1.077 22 294
C5H12 Propane, 2,2-dimethyl- 1 A1 3101 2909 0.938 23 295
    2 A1 1473 1381 0.938 23 296
    3 A1 755 733 0.971 23 297
    4 A2 197 198 1.005 23 298
    5 E 3189 2955 0.927 23 299
    6 E 1528 1451 0.949 23 300
    7 E 1113 999 0.898 23 301
    8 E 338 335 0.992 23 302
    9 T1 3188 2975 0.933 23 303
    10 T1 1521 1461 0.961 23 304
    11 T1 981 932 0.950 23 305
    12 T1 283 203 0.717 23 306
    13 T2 3194 2959 0.926 23 307
    14 T2 3093 2876 0.930 23 308
    15 T2 1557 1475 0.947 23 309
    16 T2 1434 1372 0.957 23 310
    17 T2 1320 1256 0.952 23 311
    18 T2 969 925 0.955 23 312
    19 T2 423 418 0.988 23 313
C3O2 Carbon suboxide 1 Σg 2223 2196 0.988 24 314
    2 Σg 773 786 1.017 24 315
    3 Σu 2456 2258 0.919 24 316
    4 Σu 1598 1573 0.984 24 317
    5 Πg 567 573 1.010 24 318
    6 Πu 583 550 0.944 24 319
    7 Πu 136 61 0.449 24 320
ClCN chlorocyanogen 1 Σ 2141 2216 1.035 25 321
    2 Σ 753 744 0.988 25 322
    3 Π 326 378 1.158 25 323
CH3F Methyl fluoride 1 A1 3145 2930 0.932 26 324
    2 A1 1524 1464 0.960 26 325
    3 A1 1055 1049 0.995 26 326
    4 E 3262 3006 0.922 26 327
    5 E 1551 1467 0.946 26 328
    6 E 1213 1182 0.975 26 329
CO Carbon monoxide 1 Σ 2107 2170 1.030 27 330
CH3SiH3 methyl silane 1 A1 3123 2898 0.928 28 331
    2 A1 2325 2166 0.932 28 332
    3 A1 1352 1260 0.932 28 333
    4 A1 992 940 0.947 28 334
    5 A1 715 700 0.978 28 335
    6 A2 206 187 0.907 28 336
    7 E 3226 2982 0.924 28 337
    8 E 2328 2169 0.932 28 338
    9 E 1501 1403 0.935 28 339
    10 E 1008 980 0.972 28 340
    11 E 921 868 0.942 28 341
    12 E 532 540 1.016 28 342
BeO beryllium oxide 1 Σ 1379 1457 1.057 29 343
MgO magnesium oxide 1 Σ 997 785 0.788 30 344
NaOH sodium hydroxide 1 Σ 4003 3637 0.909 31 345
    2 Σ 545 540 0.992 31 346
    3 Π 317 300 0.945 31 347
H2 Hydrogen diatomic 1 Σg 4609 4401 0.955 32 348
CH3OCH2CN Methoxyacetonitrile 1 A' 3258 3018 0.926 33 349
    2 A' 3086 2945 0.954 33 350
    3 A' 3076 2922 0.950 33 351
    4 A' 2214 2245 1.014 33 352
    5 A' 1559 1472 0.944 33 353
    6 A' 1545 1439 0.931 33 354
    7 A' 1511 1431 0.947 33 355
    8 A' 1433 1368 0.954 33 356
    9 A' 1242 1199 0.965 33 357
    10 A' 1170 1127 0.964 33 358
    11 A' 996 925 0.929 33 359
    12 A' 965 890 0.922 33 360
    13 A' 529 586 1.108 33 361
    14 A' 374 404 1.080 33 362
    15 A' 169 243 1.435 33 363
    16 A" 3166 2985 0.943 33 364
    17 A" 3126 2958 0.946 33 365
    18 A" 1536 1452 0.945 33 366
    19 A" 1272 1287 1.012 33 367
    20 A" 1197 1161 0.970 33 368
    21 A" 1049 1016 0.968 33 369
    22 A" 324 347 1.071 33 370
    23 A" 221 170 0.768 33 371
    24 A" 77 113 1.467 33 372
CN Cyano radical 1 Σ 2857 2069 0.724 34 373
CF3 Trifluoromethyl radical 1 A1 1095 1089 0.994 35 374
    2 A1 693 701 1.011 35 375
    3 E 1260 1260 1.000 35 376
    4 E 497 509 1.023 35 377
SF6 Sulfur Hexafluoride 1 A1g 735 774 1.052 36 378
    2 Eg 631 642 1.017 36 379
    3 T1u 943 948 1.005 36 380
    4 T1u 575 616 1.071 36 381
    5 T2g 484 525 1.086 36 382
    6 T2u 320 347 1.083 36 383
CS carbon monosulfide 1 Σ 1316 1285 0.977 37 384
HO2 Hydroperoxy radical 1 A' 3700 3436 0.929 38 385
    2 A' 1446 1392 0.962 38 386
    3 A' 1219 1098 0.900 38 387
CH Methylidyne 1 Σ 2985 2861 0.958 39 388
    1 Σ 3293 3145 0.955 39 389
OH Hydroxyl radical 1 Σ 3823 3738 0.978 40 390
CF Fluoromethylidyne 1 Σ 1278 1308 1.024 41 391
CCl carbon monochloride 1 Σ 906 877 0.968 42 392
HCP HCP 1 Σ 3416 3217 0.942 43 393
    2 Σ 1247 1278 1.025 43 394
    3 Π 672 674 1.004 43 395
LiCl lithium chloride 1 Σ 629 643 1.023 44 396
LiH Lithium Hydride 1 Σ 1416 1405 0.993 45 397
ClFO3 Perchloryl fluoride 1 A1 1084 1061 0.978 46 398
    2 A1 646 715 1.107 46 399
    3 A1 483 549 1.136 46 400
    4 E 1334 1315 0.986 46 401
    5 E 536 589 1.098 46 402
    6 E 346 405 1.170 46 403
SiO2 silicon dioxide 2 Σu 1412 1416 1.003 47 404
    3 Πu 215 273 1.268 47 405
NaH sodium hydride 1 Σ 1191 1172 0.984 48 406
HCl Hydrogen chloride 1 Σ 3112 2991 0.961 49 407
NaCl Sodium Chloride 1 Σ 363 365 1.006 50 408
PF5 Phosphorus pentafluoride 1 A1' 778 816 1.049 51 409
    2 A1' 644 648 1.006 51 410
    3 A2" 959 947 0.988 51 411
    4 A2" 540 575 1.065 51 412
    5 E' 1005 1024 1.019 51 413
    6 E' 503 533 1.060 51 414
    7 E' 163 174 1.068 51 415
    8 E" 477 520 1.089 51 416
HF Hydrogen fluoride 1 Σ 4116 4138 1.006 52 417
NaF sodium fluoride 1 Σ 511 536 1.049 53 418
MgH2 magnesium dihydride 2 Σu 1658 1572 0.948 54 419
    3 Πu 456 440 0.964 54 420
PCl3 Phosphorus trichloride 1 A1 522 504 0.966 55 421
    2 A1 268 252 0.940 55 422
    3 E 518 482 0.931 55 423
    4 E 186 198 1.066 55 424
N2 Nitrogen diatomic 1 Σg 2173 2359 1.085 56 425
F2 Fluorine diatomic 1 Σg 963 917 0.952 57 426
Cl2 Chlorine diatomic 1 Σg 542 560 1.033 58 427
SiF4 Silicon tetrafluoride 1 A1 771 800 1.038 59 428
    2 E 252 268 1.062 59 429
    3 T2 1007 1032 1.025 59 430
    4 T2 376 389 1.034 59 431
AlF3 Aluminum trifluoride 1 A1' 681 690 1.014 60 432
    2 A2" 298 297 0.997 60 433
    3 E' 946 935 0.988 60 434
    4 E' 243 263 1.082 60 435
AlH3 aluminum trihydride 1 A1' 2009 1900 0.946 61 436
    2 A2" 741 698 0.941 61 437
    3 E' 2016 1883 0.934 61 438
    4 E' 829 783 0.945 61 439
BeH2 beryllium dihydride 2 Σu 2318 2159 0.932 62 440
    3 Πu 731 698 0.955 62 441
LiF lithium fluoride 1 Σ 864 911 1.053 63 442
ClF Chlorine monofluoride 1 Σ 779 783 1.006 64 443
ClF3 Chlorine trifluoride 1 A1 756 752 0.995 65 444
    2 A1 512 529 1.033 65 445
    3 A1 298 328 1.099 65 446
    4 B1 310 328 1.056 65 447
    5 B2 728 702 0.964 65 448
    6 B2 404 442 1.095 65 449
PH3 Phosphine 1 A1 2528 2323 0.919 66 450
    2 A1 1074 992 0.924 66 451
    3 E 2543 2328 0.915 66 452
    4 E 1181 1118 0.947 66 453
SiH4 Silane 1 A1 2343 2187 0.933 67 454
    2 E 1019 975 0.957 67 455
    3 T2 2352 2191 0.932 67 456
    4 T2 975 914 0.937 67 457
N2O Nitrous oxide 1 Σ 2218 2282 1.029 68 458
    2 Σ 1280 1298 1.014 68 459
    3 Π 551 596 1.083 68 460
Cl3PO Phosphoryl chloride 1 A1 1307 1322 1.012 69 461
    2 A1 488 481 0.985 69 462
    3 A1 272 266 0.978 69 463
    4 E 606 590 0.973 69 464
    5 E 333 333 0.999 69 465
    6 E 189 187 0.987 69 466
SiCl4 Silane, tetrachloro- 1 A1 433 424 0.979 70 467
    2 E 149 150 1.006 70 468
    3 T2 641 621 0.969 70 469
    4 T2 226 221 0.979 70 470
PCl5 Phosphorus pentachloride 1 A1' 400 395 0.987 71 471
    2 A1' 290 370 1.276 71 472
    3 A2" 464 465 1.002 71 473
    4 A2" 311 299 0.961 71 474
    5 E' 588 592 1.007 71 475
    6 E' 276 273 0.991 71 476
    7 E' 95 100 1.055 71 477
    8 E" 267 261 0.979 71 478
SiO Silicon monoxide 1 Σ 1159 1242 1.071 72 479
SiF silicon monofluoride 1 Σ 816 857 1.050 73 480
MgS magnesium sulfide 1 Σ 556 529 0.951 74 481
SiN Silicon nitride 1 Σ 1478 1151 0.779 75 482
C2 Carbon diatomic 1 Σg 1893 1855 0.980 76 483
LiO lithium oxide 1 Σ 822 815 0.990 77 484
P2 Phosphorus diatomic 1 Σg 714 781 1.094 78 485
P4 Phosphorus tetramer 1 A1 626 601 0.960 79 486
    2 E 362 361 0.996 79 487
    3 T2 471 467 0.991 79 488
BS boron sulfide 1 Σ 1223 1180 0.965 80 489
AlS Aluminum sulfide 1 Σ 703 617 0.878 81 490
CP Carbon monophosphide 1 Σ 1210 1240 1.024 82 491
NaO sodium monoxide 1 Σ 494 492 0.996 83 492
SiS silicon monosulfide 1 Σ 753 750 0.996 84 493
BO boron monoxide 1 Σ 1903 1885 0.991 85 494
Si2 Silicon diatomic 1 Σg 553 511 0.924 86 495
AlCl Aluminum monochloride 1 Σ 491 482 0.982 87 496
AlF Aluminum monofluoride 1 Σ 765 802 1.049 88 497
BeF Beryllium monofluoride 1 Σ 1207 1247 1.033 89 498
BeH beryllium monohydride 1 Σ 2152 2061 0.958 90 499
BeS beryllium sulfide 1 Σ 1020 998 0.979 91 500
SiH3 Silyl radical 1 A1 2319 2136 0.921 92 501
    2 A1 824 728 0.884 92 502
    3 E 2354 2185 0.928 92 503
    4 E 986 922 0.935 92 504
BH Boron monohydride 1 Σ 2488 2367 0.951 93 505
B2O2 Diboron dioxide 1 Σg 2049 2060 1.006 94 506
    2 Σg 619 585 0.945 94 507
    3 Σu 1871 1898 1.014 94 508
    4 Πg 498 410 0.824 94 509
    5 Πu 215 213 0.991 94 510
NH Imidogen 1 Σ 3420 3283 0.960 95 511
    1 Σ 3451 3314 0.960 95 512
SiH Silylidyne 1 Σ 2137 2043 0.956 96 513
BeCl beryllium chloride 1 Σ 881 847 0.961 97 514
SO Sulfur monoxide 1 Σ 1097 1151 1.049 98 515
    1 Σ 960 1069 1.113 98 516
SH Mercapto radical 1 Σ 2812 2696 0.959 99 517
SiCl Clorosilylidyne 1 Σ 539 536 0.994 100 518
NF nitrogen fluoride 1 Σ 1135 1141 1.005 101 519
PH phosphorus monohydride 1 Σ 2472 2364 0.956 102 520
    1 Σ 2497 2415 0.967 102 521
AlH aluminum monohydride 1 Σ 1755 1682 0.958 103 522
MgH magnesium monohydride 1 Σ 1545 1493 0.966 104 523
Li2 Lithium diatomic 1 Σg 339 351 1.038 105 524
HBS hydrogen boron sulfide 1 Σ 2915 2736 0.938 106 525
    2 Σ 1217 1172 0.963 106 526
MgF Magnesium monofluoride 1 Σ 682 712 1.043 107 527
MgCl magnesium monochloride 1 Σ 465 462 0.993 108 528
ClO Monochlorine monoxide 1 Σ 845 854 1.010 109 529
SCl sulfur monochloride 1 Σ 570 577 1.013 110 530
PF phosphorus monofluoride 1 Σ 811 847 1.044 111 531
SF Monosulfur monofluoride 1 Σ 817 838 1.026 112 532
PCl phosphorus chloride 1 Σ 546 551 1.011 113 533
PN Phosphorus mononitride 1 Σ 1159 1337 1.154 114 534
BCl boron monochloride 1 Σ 888 840 0.946 115 535
HBO Boron hydride oxide 1 Σ 2976 2850 0.958 116 536
    2 Σ 1803 1826 1.012 116 537
    3 Π 770 756 0.983 116 538
S2 Sulfur diatomic 1 Σg 695 726 1.044 117 539
Na2 Sodium diatomic 1 Σg 158 159 1.004 118 540

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