return to home page Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at MP2/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.948 ± 0.030 107 371 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4519 4161 0.921 1 1
LiH Lithium Hydride 1 Σ 1426 1360 0.954 2 2
Li2 Lithium diatomic 1 Σg 343 346 1.008 3 3
NaH sodium hydride 1 Σ 1154 1133 0.982 4 4
Na2 Sodium diatomic 1 Σg 156 158 1.010 5 5
BeH beryllium monohydride 1 Σ 2115 1987 0.939 6 6
MgH magnesium monohydride 1 Σ 1560 1432 0.918 7 7
BH Boron monohydride 1 Σ 2437 2269 0.931 8 8
AlH aluminum monohydride 1 Σ 1725 1625 0.942 9 9
CH Methylidyne 1 Σ 2952 2733 0.926 10 10
    1 Σ 3213     10 11
C2 Carbon diatomic 1 Σg 1887 1827 0.968 11 12
SiH Silylidyne 1 Σ 2104 1971 0.937 12 13
Si2 Silicon diatomic 1 Σg 522 507 0.970 13 14
NH Imidogen 1 Σ 3405 3126 0.918 14 15
CN Cyano radical 1 Σ 2917 2042 0.700 15 16
N2 Nitrogen diatomic 1 Σg 2205 2330 1.057 16 17
SiN Silicon nitride 1 Σ 1540 1138 0.739 17 18
PH phosphorus monohydride 1 Σ 2436 2276 0.934 18 19
    1 Σ 2457 2319 0.944 18 20
CP Carbon monophosphide 1 Σ 1310 1226 0.936 19 21
PN Phosphorus mononitride 1 Σ 1200 1323 1.103 20 22
P2 Phosphorus diatomic 1 Σg 737 775 1.051 21 23
OH Hydroxyl radical 1 Σ 3823 3570 0.934 22 24
LiO lithium oxide 1 Σ 809 799 0.988 23 25
BeO beryllium oxide 1 Σ 1415 1435 1.014 24 26
BO boron monoxide 1 Σ 1918 1862 0.971 25 27
CO Carbon monoxide 1 Σ 2129 2143 1.007 26 28
NaO sodium monoxide 1 Σ 481     27 29
MgO magnesium oxide 1 Σ 1022 775 0.758 28 30
SiO Silicon monoxide 1 Σ 1198 1230 1.027 29 31
HS Mercapto radical 1 Σ 2767 2599 0.939 30 32
BeS beryllium sulfide 1 Σ 1001 986 0.984 31 33
BS boron sulfide 1 Σ 1217 1167 0.959 32 34
CS carbon monosulfide 1 Σ 1304 1272 0.975 33 35
SO Sulfur monoxide 1 Σ 1148 1138 0.991 34 36
MgS magnesium sulfide 1 Σ 562 523 0.932 35 37
AlS Aluminum sulfide 1 Σ 707 610 0.863 36 38
SiS silicon monosulfide 1 Σ 753 744 0.988 37 39
S2 Sulfur diatomic 1 Σg 723 720 0.995 38 40
HF Hydrogen fluoride 1 Σ 4159 3961 0.953 39 41
LiF lithium fluoride 1 Σ 898 896 0.998 40 42
BeF Beryllium monofluoride 1 Σ 1253     41 43
CF Fluoromethylidyne 1 Σ 1331 1286 0.966 42 44
NF nitrogen fluoride 1 Σ 1181 1123 0.952 43 45
F2 Fluorine diatomic 1 Σg 1007 894 0.888 44 46
NaF sodium fluoride 1 Σ 531 529 0.995 45 47
MgF Magnesium monofluoride 1 Σ 712     46 48
AlF Aluminum monofluoride 1 Σ 795 793 0.997 47 49
SiF silicon monofluoride 1 Σ 853 848 0.994 48 50
PF phosphorus monofluoride 1 Σ 850 838 0.986 49 51
SF Monosulfur monofluoride 1 Σ 851 829 0.973 50 52
HCl Hydrogen chloride 1 Σ 3050 2886 0.946 51 53
LiCl lithium chloride 1 Σ 635 634 0.998 52 54
BeCl beryllium monochloride 1 Σ 846 847 1.001 53 55
BCl boron monochloride 1 Σ 857 829 0.967 54 56
CCl carbon monochloride 1 Σ 904 866 0.958 55 57
ClF Chlorine monofluoride 1 Σ 808 773 0.957 56 58
NaCl Sodium Chloride 1 Σ 352 361 1.026 57 59
MgCl magnesium monochloride 1 Σ 464     58 60
AlCl Aluminum monochloride 1 Σ 482 478 0.991 59 61
SiCl Clorosilylidyne 1 Σ 539 531 0.986 60 62
PCl phosphorus chloride 1 Σ 559 547 0.979 61 63
SCl sulfur monochloride 1 Σ 595 577 0.970 62 64
Cl2 Chlorine diatomic 1 Σg 583 554 0.951 63 65
BeH2 beryllium dihydride 2 Σu 2285 2159 0.945 64 66
    3 Πu 724 698 0.964 64 67
MgH2 magnesium dihydride 2 Σu 1664 1572 0.945 65 68
    3 Πu 446 440 0.985 65 69
SiH2 silicon dihydride 1 A1 2131 1996 0.937 66 70
    2 A1 1047 999 0.954 66 71
    3 B2 2129 1993 0.936 66 72
HCN Hydrogen cyanide 1 Σ 3466 3312 0.956 67 73
    2 Σ 2037 2089 1.026 67 74
    3 Π 722 712 0.986 67 75
H2O Water 1 A1 3855 3657 0.949 68 76
    2 A1 1643 1595 0.971 68 77
    3 B2 3978 3756 0.944 68 78
HBO Boron hydride oxide 1 Σ 2931 2850 0.972 69 79
    2 Σ 1812 1826 1.007 69 80
    3 Π 764 756 0.989 69 81
HO2 Hydroperoxy radical 1 A' 3690 3436 0.931 70 82
    2 A' 1460 1392 0.953 70 83
    3 A' 1240 1098 0.885 70 84
CO2 Carbon dioxide 1 Σg 1335 1333 0.999 71 85
    2 Σu 2421 2349 0.970 71 86
    3 Πu 664 667 1.004 71 87
N2O Nitrous oxide 1 Σ 2243 2224 0.992 72 88
    2 Σ 1300 1285 0.988 72 89
    3 Π 594 589 0.992 72 90
H2S Hydrogen sulfide 1 A1 2780 2615 0.941 73 91
    2 A1 1214 1183 0.974 73 92
    3 B2 2799 2626 0.938 73 93
SO2 Sulfur dioxide 1 A1 1123 1151 1.025 74 94
    2 A1 506 518 1.024 74 95
    3 B2 1340 1362 1.016 74 96
BH3 boron trihydride 2 A2" 1176 1148 0.976 75 97
    3 E' 2749 2602 0.946 75 98
    4 E' 1241 1197 0.965 75 99
AlH3 aluminum trihydride 1 A1' 1994 1900 0.953 76 100
    2 A2" 730 698 0.956 76 101
    3 E' 1994 1883 0.944 76 102
    4 E' 817 783 0.959 76 103
C2H2 Acetylene 1 Σg 3531 3374 0.955 77 104
    2 Σg 1978 1974 0.998 77 105
    3 Σu 3444 3289 0.955 77 106
    4 Πg 600 612 1.019 77 107
    5 Πu 752 730 0.971 77 108
SiH3 Silyl radical 1 A1 2280 2136 0.937 78 109
    2 A1 798 728 0.912 78 110
    3 E 2311 2185 0.946 78 111
    4 E 964 922 0.956 78 112
NH3 Ammonia 1 A1 3518 3337 0.948 79 113
    2 A1 1063 950 0.894 79 114
    3 E 3664 3444 0.940 79 115
    4 E 1676 1627 0.971 79 116
C2N2 Cyanogen 1 Σg 2251 2330 1.035 80 117
    2 Σg 863 846 0.981 80 118
    3 Σu 2064 2158 1.046 80 119
    4 Πg 513 503 0.981 80 120
    5 Πu 237 234 0.989 80 121
PH3 Phosphine 1 A1 2480 2323 0.937 81 122
    2 A1 1015 992 0.978 81 123
    3 E 2491 2328 0.934 81 124
    4 E 1161 1118 0.963 81 125
P4 Phosphorus tetramer 1 A1 619 601 0.971 82 126
    2 E 370 361 0.974 82 127
    3 T2 468 467 0.997 82 128
H2CO Formaldehyde 1 A1 2975 2782 0.935 83 129
    2 A1 1769 1746 0.987 83 130
    3 A1 1548 1500 0.969 83 131
    4 B1 1206 1167 0.968 83 132
    5 B2 3051 2843 0.932 83 133
    6 B2 1277 1249 0.978 83 134
H2O2 Hydrogen peroxide 1 A 3818 3599 0.943 84 135
    2 A 1435 1402 0.977 84 136
    3 A 936 877 0.937 84 137
    4 A 384 371 0.965 84 138
    5 B 3817 3608 0.945 84 139
    6 B 1330 1266 0.952 84 140
H2CS Thioformaldehyde 1 A1 3111 2971 0.955 85 141
    2 A1 1500 1456 0.970 85 142
    3 A1 1103 1059 0.960 85 143
    4 B1 1023 990 0.968 85 144
    5 B2 3207 3025 0.943 85 145
    6 B2 1012 991 0.979 85 146
H2S2 Disulfane 1 A 2732 2556 0.936 86 147
    2 A 914 882 0.965 86 148
    3 A 542 515 0.949 86 149
    4 A 447 417 0.933 86 150
    5 B 2734 2559 0.936 86 151
    6 B 911 878 0.964 86 152
BF3 Borane, trifluoro- 1 A1' 892 888 0.995 87 153
    2 A2" 695 691 0.994 87 154
    3 E' 1471 1449 0.985 87 155
    4 E' 480 480 1.000 87 156
AlF3 Aluminum trifluoride 1 A1' 695 690 0.993 88 157
    2 A2" 297 297 1.000 88 158
    3 E' 960 935 0.974 88 159
    4 E' 247 263 1.065 88 160
CH4 Methane 1 A1 3077 2917 0.948 89 161
    2 E 1586 1534 0.968 89 162
    3 T2 3215 3019 0.939 89 163
    4 T2 1351 1306 0.967 89 164
SiH4 Silane 1 A1 2305 2187 0.949 90 165
    2 E 1004 975 0.972 90 166
    3 T2 2308 2191 0.949 90 167
    4 T2 951 914 0.961 90 168
NH2OH hydroxylamine 1 A' 3868 3650 0.944 91 169
    2 A' 3499 3294 0.941 91 170
    3 A' 1672 1605 0.959 91 171
    4 A' 1408 1353 0.961 91 172
    5 A' 1161 1115 0.961 91 173
    6 A' 952 895 0.940 91 174
    7 A" 3595 3359 0.934 91 175
    8 A" 1341 1295 0.965 91 176
    9 A" 415 386 0.930 91 177
HCOOH Formic acid 1 A' 3764 3570 0.948 92 178
    2 A' 3130 2943 0.940 92 179
    3 A' 1809 1770 0.978 92 180
    4 A' 1415 1387 0.980 92 181
    5 A' 1312 1229 0.937 92 182
    6 A' 1136 1105 0.973 92 183
    7 A' 630 625 0.992 92 184
    8 A" 1066 1033 0.969 92 185
    9 A" 683 638 0.934 92 186
CH3F Methyl fluoride 1 A1 3093 2930 0.947 93 187
    2 A1 1509 1464 0.970 93 188
    3 A1 1088 1049 0.965 93 189
    4 E 3196 3006 0.941 93 190
    5 E 1525 1467 0.962 93 191
    6 E 1217 1182 0.971 93 192
CH3Cl Methyl chloride 1 A1 3116 2966 0.952 94 193
    2 A1 1396 1355 0.971 94 194
    3 A1 771 732 0.949 94 195
    4 E 3230 3042 0.942 94 196
    5 E 1505 1455 0.966 94 197
    6 E 1046 1015 0.970 94 198
SiH2Cl2 dichlorosilane 1 A1 2344 2224 0.949 95 199
    2 A1 985 954 0.969 95 200
    3 A1 541 527 0.974 95 201
    4 A1 189 188 0.993 95 202
    5 A2 729 710 0.973 95 203
    6 B1 2356 2237 0.949 95 204
    7 B1 612 602 0.984 95 205
    8 B2 899 876 0.974 95 206
    9 B2 603 590 0.979 95 207
C2H4 Ethylene 1 Ag 3197 3026 0.947 96 208
    2 Ag 1683 1623 0.964 96 209
    3 Ag 1383 1342 0.971 96 210
    4 Au 1076 1023 0.951 96 211
    5 B1u 3181 2989 0.940 96 212
    6 B1u 1482 1444 0.974 96 213
    7 B2g 964 940 0.975 96 214
    8 B2u 3296 3105 0.942 96 215
    9 B2u 828 826 0.998 96 216
    10 B3g 3271 3086 0.944 96 217
    11 B3g 1247 1217 0.976 96 218
    12 B3u 981 949 0.967 96 219
N2H4 Hydrazine 1 A 3633 3398 0.935 97 220
    2 A 3525 3329 0.944 97 221
    3 A 1691 1642 0.971 97 222
    4 A 1346 1275 0.947 97 223
    5 A 1142 1076 0.942 97 224
    6 A 843 780 0.925 97 225
    7 A 432 377 0.873 97 226
    8 B 3636 3350 0.921 97 227
    9 B 3521 3314 0.941 97 228
    10 B 1679 1628 0.970 97 229
    11 B 1310 1275 0.973 97 230
    12 B 1013 966 0.953 97 231
CH3OH Methyl alcohol 1 A' 3887 3681 0.947 98 232
    2 A' 3190 3000 0.940 98 233
    3 A' 3059 2844 0.930 98 234
    4 A' 1536 1477 0.962 98 235
    5 A' 1495 1455 0.973 98 236
    6 A' 1381 1345 0.974 98 237
    7 A' 1099 1060 0.964 98 238
    8 A' 1066 1033 0.969 98 239
    9 A" 3130 2960 0.946 98 240
    10 A" 1523 1477 0.970 98 241
    11 A" 1189 1165 0.980 98 242
    12 A" 301 200 0.665 98 243
CHONH2 formamide 1 A' 3782 3564 0.942 99 244
    2 A' 3630 3439 0.947 99 245
    3 A' 3023 2854 0.944 99 246
    4 A' 1800 1754 0.974 99 247
    5 A' 1619 1577 0.974 99 248
    6 A' 1429 1390 0.973 99 249
    7 A' 1285 1258 0.979 99 250
    8 A' 1057 1046 0.990 99 251
    9 A' 566 581 1.026 99 252
    10 A" 1053 1021 0.970 99 253
    11 A" 644 603 0.936 99 254
    12 A" 157 289 1.839 99 255
CH3SH Methanethiol 1 A' 3201 3000 0.937 100 256
    2 A' 3099 2931 0.946 100 257
    3 A' 2774 2597 0.936 100 258
    4 A' 1507 1475 0.979 100 259
    5 A' 1369 1335 0.975 100 260
    6 A' 1106 1074 0.971 100 261
    7 A' 812 803 0.989 100 262
    8 A' 740 708 0.956 100 263
    9 A" 3205 3000 0.936 100 264
    10 A" 1493 1430 0.958 100 265
    11 A" 987 976 0.988 100 266
CH3NH2 methyl amine 1 A' 3549 3361 0.947 101 267
    2 A' 3136 2961 0.944 101 268
    3 A' 3046 2820 0.926 101 269
    4 A' 1665 1623 0.975 101 270
    5 A' 1522 1473 0.968 101 271
    6 A' 1468 1430 0.974 101 272
    7 A' 1188 1130 0.952 101 273
    8 A' 1085 1044 0.962 101 274
    9 A' 853 780 0.915 101 275
    10 A" 3642 3427 0.941 101 276
    11 A" 3175 2985 0.940 101 277
    12 A" 1540 1485 0.964 101 278
    13 A" 1357 1335 0.984 101 279
    14 A" 982     101 280
    15 A" 307 268 0.874 101 281
C2H4S Thiirane 1 A1 3174 3014 0.949 102 282
    2 A1 1503 1457 0.969 102 283
    5 A1 660 627 0.951 102 284
    11 B1 837 824 0.984 102 285
    12 B2 3173 3013 0.950 102 286
    14 B2 1072 1051 0.980 102 287
C2H6 Ethane 1 A1g 3081 2954 0.959 103 288
    2 A1g 1431 1388 0.970 103 289
    3 A1g 1030 995 0.966 103 290
    4 A1u 313 289 0.923 103 291
    5 A2u 3083 2896 0.939 103 292
    6 A2u 1412 1379 0.976 103 293
    7 Eg 3157 2969 0.940 103 294
    8 Eg 1523 1468 0.964 103 295
    9 Eg 1230 1190 0.968 103 296
    10 Eu 3179 2985 0.939 103 297
    11 Eu 1522 1469 0.965 103 298
    12 Eu 827 822 0.994 103 299
C3H5 Allyl radical 1 A1 3319 3114 0.938 104 300
    2 A1 3212 3048 0.949 104 301
    4 A1 1553 1488 0.958 104 302
    5 A1 1315 1245 0.947 104 303
    6 A1 1071 1066 0.996 104 304
    7 A1 434 427 0.984 104 305
    9 A2 599 549 0.916 104 306
    10 B1 1078 968 0.898 104 307
    11 B1 871 802 0.920 104 308
    12 B1 564 518 0.918 104 309
    13 B2 3317 3105 0.936 104 310
    14 B2 3203 3016 0.942 104 311
    15 B2 1514 1463 0.966 104 312
    16 B2 1427 1389 0.973 104 313
    17 B2 1133 1182 1.043 104 314
Si2H6 disilane 1 A1g 2285 2152 0.942 105 315
    2 A1g 948 909 0.958 105 316
    3 A1g 444 434 0.979 105 317
    4 A1u 141 131 0.930 105 318
    5 A2u 2277 2154 0.946 105 319
    6 A2u 872 844 0.967 105 320
    7 Eg 2284 2155 0.943 105 321
    8 Eg 968 929 0.960 105 322
    9 Eg 647 625 0.967 105 323
    10 Eu 2293 2179 0.950 105 324
    11 Eu 982 940 0.957 105 325
    12 Eu 375 379 1.010 105 326
C4H6 Bicyclo[1.1.0]butane 1 A1 3305 3131 0.947 106 327
    2 A1 3227 3044 0.943 106 328
    3 A1 3111 2935 0.943 106 329
    4 A1 1535 1501 0.978 106 330
    5 A1 1299 1266 0.975 106 331
    6 A1 1113 1081 0.971 106 332
    7 A1 881 839 0.952 106 333
    8 A1 652 657 1.007 106 334
    9 A1 416 423 1.015 106 335
    10 A2 1189 1172 0.986 106 336
    11 A2 1087 1063 0.978 106 337
    12 A2 934 909 0.973 106 338
    13 A2 874 838 0.959 106 339
    14 B1 3293 3120 0.947 106 340
    15 B1 1176 1110 0.944 106 341
    16 B1 1142 1092 0.956 106 342
    17 B1 1003 980 0.977 106 343
    18 B1 759 737 0.970 106 344
    19 B2 3230 3044 0.942 106 345
    20 B2 3120 2969 0.952 106 346
    21 B2 1498 1485 0.991 106 347
    22 B2 1328 1261 0.950 106 348
    23 B2 1121 1081 0.964 106 349
    24 B2 953 935 0.981 106 350
C3H8 Propane 1 A1 3164 2977 0.941 107 351
    2 A1 3079 2962 0.962 107 352
    3 A1 3069 2887 0.941 107 353
    4 A1 1527 1476 0.967 107 354
    5 A1 1504 1462 0.972 107 355
    6 A1 1424 1392 0.978 107 356
    7 A1 1189 1158 0.974 107 357
    8 A1 900 869 0.966 107 358
    9 A1 367 369 1.004 107 359
    10 A2 3153 2967 0.941 107 360
    11 A2 1506 1451 0.964 107 361
    12 A2 1326 1278 0.964 107 362
    13 A2 913 940 1.029 107 363
    14 A2 224 216 0.964 107 364
    15 B1 3162 2973 0.940 107 365
    16 B1 3119 2968 0.951 107 366
    17 B1 1524 1472 0.966 107 367
    18 B1 1221 1192 0.976 107 368
    19 B1 755 748 0.991 107 369
    20 B1 281 268 0.954 107 370
    21 B2 3163 2968 0.938 107 371
    22 B2 3069 2887 0.941 107 372
    23 B2 1512 1464 0.968 107 373
    24 B2 1409 1378 0.978 107 374
    25 B2 1369 1338 0.977 107 375
    26 B2 1089 1054 0.968 107 376
    27 B2 935 922 0.986 107 377

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