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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at QCISD(T)/aug-cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.967 ± 0.022 85 417 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4402 4161 0.945 1 1
LiH Lithium Hydride 1 Σ 1387 1360 0.980 2 2
Li2 Lithium diatomic 1 Σg 345 346 1.004 3 3
NaH sodium hydride 1 Σ 1129 1133 1.004 4 4
Na2 Sodium diatomic 1 Σg 151 158 1.041 5 5
BeH beryllium monohydride 1 Σ 2037 1987 0.975 6 6
BH Boron monohydride 1 Σ 2348 2269 0.966 7 7
CH Methylidyne 1 Σ 2847 2733 0.960 8 8
    1 Σ 3098     8 9
C2 Carbon diatomic 1 Σg 1825 1827 1.002 9 10
SiH Silylidyne 1 Σ 2028 1971 0.972 10 11
CN Cyano radical 1 Σ 2099 2042 0.973 11 12
N2 Nitrogen diatomic 1 Σg 2333 2330 0.999 12 13
    1 Σg 1708 1733 1.015 12 14
PH phosphorus monohydride 1 Σ 2350 2276 0.969 13 15
    1 Σ 2374 2319 0.977 13 16
P2 Phosphorus diatomic 1 Σg 765 775 1.013 14 17
OH Hydroxyl radical 1 Σ 3710 3570 0.962 15 18
LiO lithium oxide 1 Σ 790 799 1.012 16 19
BeO beryllium oxide 1 Σ 1457 1435 0.985 17 20
BO boron monoxide 1 Σ 1842 1862 1.011 18 21
CO Carbon monoxide 1 Σ 2132 2143 1.005 19 22
    1 Σ 1744     19 23
NaO sodium monoxide 1 Σ 470     20 24
HS Mercapto radical 1 Σ 2690 2599 0.966 21 25
SO Sulfur monoxide 1 Σ 1130 1138 1.007 22 26
    1 Σ 1074 1054 0.982 22 27
HF Hydrogen fluoride 1 Σ 4122 3961 0.961 23 28
LiF lithium fluoride 1 Σ 884 896 1.014 24 29
CF Fluoromethylidyne 1 Σ 1285 1286 1.001 25 30
F2 Fluorine diatomic 1 Σg 917 894 0.975 26 31
NaF sodium fluoride 1 Σ 530 529 0.997 27 32
SiF silicon monofluoride 1 Σ 831 848 1.020 28 33
SF Monosulfur monofluoride 1 Σ 821 829 1.010 29 34
HCl Hydrogen chloride 1 Σ 2990 2886 0.965 30 35
LiCl lithium chloride 1 Σ 627 634 1.011 31 36
ClF Chlorine monofluoride 1 Σ 771 773 1.004 32 37
NaCl Sodium Chloride 1 Σ 347 361 1.042 33 38
AlCl Aluminum monochloride 1 Σ 471 478 1.013 34 39
SCl sulfur monochloride 1 Σ 560 577 1.029 35 40
Cl2 Chlorine diatomic 1 Σg 541 554 1.024 36 41
BeH2 beryllium dihydride 2 Σu 2231 2159 0.968 37 42
    3 Πu 709 698 0.985 37 43
MgH2 magnesium dihydride 2 Σu 1623 1572 0.969 38 44
    3 Πu 438 440 1.003 38 45
SiH2 silicon dihydride 1 A1 2057 1996 0.970 39 46
    2 A1 1015 999 0.984 39 47
    3 B2 2057 1993 0.969 39 48
HCN Hydrogen cyanide 1 Σ 3432 3312 0.965 40 49
    2 Σ 2102 2089 0.994 40 50
    3 Π 716 712 0.994 40 51
H2O Water 1 A1 3809 3657 0.960 41 52
    2 A1 1644 1595 0.970 41 53
    3 B2 3918 3756 0.959 41 54
HBO Boron hydride oxide 1 Σ 2878 2850 0.990 42 55
    2 Σ 1805 1826 1.011 42 56
    3 Π 753 756 1.004 42 57
HO2 Hydroperoxy radical 1 A' 3638 3436 0.944 43 58
    2 A' 1424 1392 0.977 43 59
    3 A' 1106 1098 0.993 43 60
CO2 Carbon dioxide 1 Σg 1332 1333 1.000 44 61
    2 Σu 2363 2349 0.994 44 62
    3 Πu 660 667 1.010 44 63
N2O Nitrous oxide 1 Σ 2259 2224 0.985 45 64
    2 Σ 1275 1285 1.008 45 65
    3 Π 590 589 0.998 45 66
H2S Hydrogen sulfide 1 A1 2713 2615 0.964 46 67
    2 A1 1206 1183 0.981 46 68
    3 B2 2729 2626 0.962 46 69
OCS Carbonyl sulfide 1 Σ 2067 2062 0.998 47 70
    2 Σ 862 859 0.997 47 71
    3 Π 518 520 1.003 47 72
SO2 Sulfur dioxide 1 A1 1124 1151 1.025 48 73
    2 A1 504 518 1.028 48 74
    3 B2 1320 1362 1.032 48 75
BH3 boron trihydride 2 A2" 1158 1148 0.991 49 76
    3 E' 2695 2602 0.965 49 77
    4 E' 1217 1197 0.983 49 78
AlH3 aluminum trihydride 1 A1' 1931 1900 0.984 50 79
    2 A2" 714 698 0.977 50 80
    3 E' 1936 1883 0.972 50 81
    4 E' 789 783 0.993 50 82
C2H2 Acetylene 1 Σg 3503 3374 0.963 51 83
    2 Σg 1992 1974 0.991 51 84
    3 Σu 3395 3289 0.969 51 85
    4 Πg 591 612 1.036 51 86
    5 Πu 747 730 0.977 51 87
SiH3 Silyl radical 1 A1 2213 2136 0.965 52 88
    2 A1 763 728 0.955 52 89
    3 E 2249 2185 0.972 52 90
    4 E 934 922 0.988 52 91
NH3 Ammonia 1 A1 3463 3337 0.964 53 92
    2 A1 1063 950 0.893 53 93
    3 E 3592 3444 0.959 53 94
    4 E 1672 1627 0.973 53 95
C2N2 Cyanogen 1 Σg 2355 2330 0.989 54 96
    2 Σg 852 846 0.993 54 97
    3 Σu 2166 2158 0.996 54 98
    4 Πg 489 503 1.030 54 99
    5 Πu 230 234 1.018 54 100
PH3 Phosphine 1 A1 2404 2323 0.966 55 101
    2 A1 1009 992 0.983 55 102
    3 E 2413 2328 0.965 55 103
    4 E 1140 1118 0.981 55 104
H2CO Formaldehyde 1 A1 2927 2782 0.950 56 105
    2 A1 1762 1746 0.991 56 106
    3 A1 1528 1500 0.982 56 107
    4 B1 1181 1167 0.989 56 108
    5 B2 2994 2843 0.950 56 109
    6 B2 1260 1249 0.991 56 110
H2O2 Hydrogen peroxide 1 A 3773 3599 0.954 57 111
    2 A 1420 1402 0.987 57 112
    3 A 896 877 0.978 57 113
    4 A 375 371 0.989 57 114
    5 B 3773 3608 0.956 57 115
    6 B 1315 1266 0.963 57 116
H2CS Thioformaldehyde 1 A1 3081 2971 0.964 58 117
    2 A1 1489 1456 0.977 58 118
    3 A1 1061 1059 0.998 58 119
    4 B1 992 990 0.998 58 120
    5 B2 3171 3025 0.954 58 121
    6 B2 996 991 0.995 58 122
H2S2 Disulfane 1 A 2668 2556 0.958 59 123
    2 A 893 882 0.987 59 124
    3 A 512 515 1.006 59 125
    4 A 422 417 0.989 59 126
    5 B 2670 2559 0.958 59 127
    6 B 892 878 0.985 59 128
BF3 Borane, trifluoro- 1 A1' 889 888 0.999 60 129
    2 A2" 691 691 1.000 60 130
    3 E' 1470 1449 0.986 60 131
    4 E' 476 480 1.009 60 132
AlF3 Aluminum trifluoride 1 A1' 687 690 1.005 61 133
    2 A2" 297 297 1.000 61 134
    3 E' 949 935 0.985 61 135
    4 E' 243 263 1.083 61 136
ClF3 Chlorine trifluoride 1 A1 753 752 0.998 62 137
    2 A1 529 529 1.001 62 138
    3 A1 318 328 1.031 62 139
    4 B1 321 328 1.022 62 140
    5 B2 702 702 1.000 62 141
    6 B2 424 442 1.042 62 142
CH4 Methane 1 A1 3027 2917 0.964 63 143
    2 E 1573 1534 0.975 63 144
    3 T2 3147 3019 0.959 63 145
    4 T2 1350 1306 0.967 63 146
SiH4 Silane 1 A1 2248 2187 0.973 64 147
    2 E 982 975 0.993 64 148
    3 T2 2255 2191 0.972 64 149
    4 T2 926 914 0.987 64 150
NH2OH hydroxylamine 1 A' 3824 3650 0.955 65 151
    2 A' 3440 3294 0.958 65 152
    3 A' 1662 1605 0.966 65 153
    4 A' 1402 1353 0.966 65 154
    5 A' 1155 1115 0.966 65 155
    6 A' 919 895 0.974 65 156
    7 A" 3525 3359 0.953 65 157
    8 A" 1327 1295 0.975 65 158
    9 A" 406 386 0.950 65 159
HCOOH Formic acid 1 A' 3738 3570 0.955 66 160
    2 A' 3088 2943 0.953 66 161
    3 A' 1798 1770 0.984 66 162
    4 A' 1404 1387 0.988 66 163
    5 A' 1308 1229 0.939 66 164
    6 A' 1126 1105 0.981 66 165
    7 A' 625 625 1.000 66 166
    8 A" 1050 1033 0.984 66 167
    9 A" 667 638 0.956 66 168
CH3F Methyl fluoride 1 A1 3044 2930 0.963 67 169
    2 A1 1494 1464 0.980 67 170
    3 A1 1064 1049 0.986 67 171
    4 E 3134 3006 0.959 67 172
    5 E 1513 1467 0.969 67 173
    6 E 1201 1182 0.984 67 174
CH3Cl Methyl chloride 1 A1 3073 2966 0.965 68 175
    2 A1 1390 1355 0.975 68 176
    3 A1 739 732 0.991 68 177
    4 E 3175 3042 0.958 68 178
    5 E 1500 1455 0.970 68 179
    6 E 1038 1015 0.977 68 180
SiH2Cl2 dichlorosilane 1 A1 2290 2224 0.971 69 181
    2 A1 958 954 0.996 69 182
    3 A1 526 527 1.001 69 183
    4 A1 185 188 1.018 69 184
    5 A2 709 710 1.001 69 185
    6 B1 2306 2237 0.970 69 186
    7 B1 597 602 1.008 69 187
    8 B2 875 876 1.001 69 188
    9 B2 588 590 1.004 69 189
C2H4 Ethylene 1 Ag 3153 3026 0.960 70 190
    2 Ag 1664 1623 0.975 70 191
    3 Ag 1364 1342 0.984 70 192
    4 Au 1020 1023 1.003 70 193
    5 B1u 3134 2989 0.954 70 194
    6 B1u 1471 1444 0.981 70 195
    7 B2g 929 940 1.012 70 196
    8 B2u 3241 3105 0.958 70 197
    9 B2u 817 826 1.011 70 198
    10 B3g 3214 3086 0.960 70 199
    11 B3g 1240 1217 0.982 70 200
    12 B3u 959 949 0.990 70 201
N2H4 Hydrazine 1 A 3563 3398 0.954 71 202
    2 A 3468 3329 0.960 71 203
    3 A 1684 1642 0.975 71 204
    4 A 1338 1275 0.953 71 205
    5 A 1112 1076 0.967 71 206
    6 A 840 780 0.928 71 207
    7 A 403 377 0.934 71 208
    8 B 3567 3350 0.939 71 209
    9 B 3458 3314 0.958 71 210
    10 B 1671 1628 0.974 71 211
    11 B 1303 1275 0.979 71 212
    12 B 1020 966 0.947 71 213
CH3OH Methyl alcohol 1 A' 3840 3681 0.959 72 214
    2 A' 3127 3000 0.959 72 215
    3 A' 3009 2844 0.945 72 216
    4 A' 1521 1477 0.971 72 217
    5 A' 1483 1455 0.981 72 218
    6 A' 1378 1345 0.976 72 219
    7 A' 1081 1060 0.980 72 220
    8 A' 1052 1033 0.982 72 221
    9 A" 3068 2960 0.965 72 222
    10 A" 1512 1477 0.977 72 223
    11 A" 1175 1165 0.992 72 224
    12 A" 289 200 0.692 72 225
CHONH2 formamide 1 A' 3740 3564 0.953 73 226
    2 A' 3597 3439 0.956 73 227
    3 A' 2987 2854 0.955 73 228
    4 A' 1776 1754 0.987 73 229
    5 A' 1619 1577 0.974 73 230
    6 A' 1412 1390 0.985 73 231
    7 A' 1268 1258 0.992 73 232
    8 A' 1047 1046 0.999 73 233
    9 A' 559 581 1.039 73 234
    10 A" 1041 1021 0.981 73 235
    11 A" 626 603 0.963 73 236
    12 A" 90i 289 -3.194 73 237
CH3SH Methanethiol 1 A' 3147 3000 0.953 74 238
    2 A' 3056 2931 0.959 74 239
    3 A' 2703 2597 0.961 74 240
    4 A' 1501 1475 0.982 74 241
    5 A' 1365 1335 0.978 74 242
    6 A' 1099 1074 0.977 74 243
    7 A' 800 803 1.004 74 244
    8 A' 716 708 0.989 74 245
    9 A" 3150 3000 0.953 74 246
    10 A" 1488 1430 0.961 74 247
    11 A" 980 976 0.996 74 248
B2Cl4 Diboron tetrachloride 1 A1 1149 1122 0.976 75 249
    2 A1 404 401 0.992 75 250
    7 E 732 917 1.252 75 251
    8 E 492 512 1.041 75 252
    9 E 94 104 1.101 75 253
CH3NH2 methyl amine 1 A' 3492 3361 0.962 76 254
    2 A' 3076 2961 0.963 76 255
    3 A' 2996 2820 0.941 76 256
    4 A' 1661 1623 0.977 76 257
    5 A' 1509 1473 0.976 76 258
    6 A' 1459 1430 0.980 76 259
    7 A' 1177 1130 0.960 76 260
    8 A' 1059 1044 0.986 76 261
    9 A' 854 780 0.913 76 262
    10 A" 3573 3427 0.959 76 263
    11 A" 3112 2985 0.959 76 264
    12 A" 1529 1485 0.971 76 265
    13 A" 1352 1335 0.987 76 266
    14 A" 972     76 267
    15 A" 289 268 0.926 76 268
C2H4S Thiirane 1 A1 3136 3014 0.961 77 269
    2 A1 1499 1457 0.972 77 270
    5 A1 635 627 0.988 77 271
    11 B1 828 824 0.995 77 272
    12 B2 3132 3013 0.962 77 273
    14 B2 1066 1051 0.986 77 274
C2H6 Ethane 1 A1g 3032 2954 0.974 78 275
    2 A1g 1428 1388 0.972 78 276
    3 A1g 1010 995 0.985 78 277
    4 A1u 307 289 0.942 78 278
    5 A2u 3031 2896 0.956 78 279
    6 A2u 1412 1379 0.977 78 280
    7 Eg 3089 2969 0.961 78 281
    8 Eg 1514 1468 0.969 78 282
    9 Eg 1226 1190 0.971 78 283
    10 Eu 3113 2985 0.959 78 284
    11 Eu 1515 1469 0.970 78 285
    12 Eu 823 822 0.999 78 286
C3H5 Allyl radical 1 A1 3249 3114 0.958 79 287
    2 A1 3152 3048 0.967 79 288
    4 A1 1521 1488 0.978 79 289
    5 A1 1270 1245 0.980 79 290
    6 A1 1034 1066 1.031 79 291
    7 A1 420 427 1.017 79 292
    9 A2 542 549 1.014 79 293
    10 B1 993 968 0.975 79 294
    11 B1 794 802 1.009 79 295
    12 B1 518 518 1.000 79 296
    13 B2 3246 3105 0.957 79 297
    14 B2 3145 3016 0.959 79 298
    15 B2 1512 1463 0.968 79 299
    16 B2 1417 1389 0.980 79 300
    17 B2 1185 1182 0.998 79 301
Si2H6 disilane 1 A1g 2226 2152 0.967 80 302
    2 A1g 924 909 0.984 80 303
    3 A1g 437 434 0.995 80 304
    4 A1u 134 131 0.979 80 305
    5 A2u 2217 2154 0.972 80 306
    6 A2u 851 844 0.992 80 307
    7 Eg 2228 2155 0.967 80 308
    8 Eg 943 929 0.985 80 309
    9 Eg 632 625 0.989 80 310
    10 Eu 2237 2179 0.974 80 311
    11 Eu 957 940 0.982 80 312
    12 Eu 369 379 1.027 80 313
C3H6 Cyclopropane 1 A1' 3151 3038 0.964 81 314
    2 A1' 1524 1479 0.970 81 315
    3 A1' 1208 1188 0.983 81 316
    4 A1" 1152 1126 0.977 81 317
    5 A2' 1077 1070 0.994 81 318
    6 A2" 3242 3103 0.957 81 319
    7 A2" 846 854 1.009 81 320
    8 E' 3140 3025 0.963 81 321
    9 E' 1474 1438 0.976 81 322
    10 E' 1047 1029 0.983 81 323
    11 E' 887 866 0.977 81 324
    12 E" 3222 3082 0.957 81 325
    13 E" 1208 1188 0.983 81 326
    14 E" 731 739 1.011 81 327
CH2CHCH3 Propene 1 A' 3222 3090 0.959 82 328
    2 A' 3142 3013 0.959 82 329
    3 A' 3129 2991 0.956 82 330
    4 A' 3105 2954 0.951 82 331
    5 A' 3022 2871 0.950 82 332
    6 A' 1688 1650 0.977 82 333
    7 A' 1505 1470 0.977 82 334
    8 A' 1451 1420 0.979 82 335
    9 A' 1410 1378 0.977 82 336
    10 A' 1317 1297 0.985 82 337
    11 A' 1191 1171 0.984 82 338
    12 A' 941 963 1.023 82 339
    13 A' 928 920 0.991 82 340
    14 A' 417 428 1.027 82 341
    15 A" 3083 2954 0.958 82 342
    16 A" 1492 1443 0.967 82 343
    17 A" 1068 1045 0.978 82 344
    18 A" 1009 991 0.982 82 345
    19 A" 920 912 0.991 82 346
    20 A" 580 578 0.996 82 347
    21 A" 207 174 0.840 82 348
C4H6 Bicyclo[1.1.0]butane 1 A1 3263 3131 0.960 83 349
    2 A1 3178 3044 0.958 83 350
    3 A1 3069 2935 0.956 83 351
    4 A1 1528 1501 0.982 83 352
    5 A1 1284 1266 0.986 83 353
    6 A1 1103 1081 0.980 83 354
    7 A1 863 839 0.973 83 355
    8 A1 655 657 1.003 83 356
    9 A1 410 423 1.029 83 357
    10 A2 1179 1172 0.994 83 358
    11 A2 1084 1063 0.981 83 359
    12 A2 920 909 0.988 83 360
    13 A2 861 838 0.974 83 361
    14 B1 3250 3120 0.960 83 362
    15 B1 1166 1110 0.952 83 363
    16 B1 1138 1092 0.960 83 364
    17 B1 994 980 0.986 83 365
    18 B1 747 737 0.986 83 366
    19 B2 3180 3044 0.957 83 367
    20 B2 3075 2969 0.965 83 368
    21 B2 1493 1485 0.994 83 369
    22 B2 1312 1261 0.962 83 370
    23 B2 1100 1081 0.983 83 371
    24 B2 941 935 0.994 83 372
C3H6O Oxetane 1 A1 3086 2959 0.959 84 373
    2 A1 3040 2930 0.964 84 374
    3 A1 1549 1473 0.951 84 375
    4 A1 1499 1461 0.975 84 376
    5 A1 1373 1342 0.978 84 377
    6 A1 1044 1134 1.086 84 378
    7 A1 925 1018 1.100 84 379
    8 A1 806 908 1.126 84 380
    9 A2 3083 3000 0.973 84 381
    10 A2 1236 1283 1.038 84 382
    11 A2 1164 1185 1.018 84 383
    12 A2 830 986 1.188 84 384
    13 B1 3145 3007 0.956 84 385
    14 B1 3081 2940 0.954 84 386
    15 B1 1198 1225 1.022 84 387
    16 B1 1145 1142 0.997 84 388
    17 B1 758 836 1.103 84 389
    18 B1 78i 90 -1.154 84 390
    19 B2 3033 2966 0.978 84 391
    20 B2 1520 1508 0.992 84 392
    21 B2 1313 1458 1.110 84 393
    22 B2 1256 1363 1.085 84 394
    23 B2 1034 1228 1.188 84 395
    24 B2 946 936 0.990 84 396
C3H8 Propane 1 A1 3101 2977 0.960 85 397
    2 A1 3027 2962 0.979 85 398
    3 A1 3021 2887 0.956 85 399
    4 A1 1520 1476 0.971 85 400
    5 A1 1498 1462 0.976 85 401
    6 A1 1423 1392 0.979 85 402
    7 A1 1182 1158 0.980 85 403
    8 A1 883 869 0.984 85 404
    9 A1 363 369 1.017 85 405
    10 A2 3087 2967 0.961 85 406
    11 A2 1499 1451 0.968 85 407
    12 A2 1320 1278 0.968 85 408
    13 A2 908 940 1.035 85 409
    14 A2 217 216 0.994 85 410
    15 B1 3098 2973 0.960 85 411
    16 B1 3055 2968 0.971 85 412
    17 B1 1517 1472 0.970 85 413
    18 B1 1218 1192 0.978 85 414
    19 B1 746 748 1.003 85 415
    20 B1 271 268 0.990 85 416
    21 B2 3098 2968 0.958 85 417
    22 B2 3019 2887 0.956 85 418
    23 B2 1505 1464 0.973 85 419
    24 B2 1408 1378 0.979 85 420
    25 B2 1369 1338 0.977 85 421
    26 B2 1071 1054 0.984 85 422
    27 B2 929 922 0.993 85 423

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.

40 250 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 200 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 150 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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