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Release 19April 2018
NIST Standard Reference Database 101
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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/aug-cc-pVQZ

Scale factor How many Source
Molecules Vibrations
0.969 ± 0.021 115 344 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2882 2782 0.965 1 1
    2 A1 1816 1746 0.961 1 2
    3 A1 1532 1500 0.979 1 3
    4 B1 1200 1167 0.972 1 4
    5 B2 2938 2843 0.968 1 5
    6 B2 1267 1249 0.986 1 6
CH3OH Methyl alcohol 1 A' 3834 3681 0.960 2 7
    2 A' 3106 3000 0.966 2 8
    3 A' 2991 2844 0.951 2 9
    4 A' 1511 1477 0.978 2 10
    5 A' 1481 1455 0.982 2 11
    6 A' 1367 1345 0.984 2 12
    7 A' 1079 1060 0.982 2 13
    8 A' 1042 1033 0.991 2 14
    9 A" 3037 2960 0.975 2 15
    10 A" 1499 1477 0.985 2 16
    11 A" 1174 1165 0.992 2 17
    12 A" 292 200 0.685 2 18
CH4 Methane 1 A1 3026 2917 0.964 3 19
    2 E 1560 1534 0.984 3 20
    3 T2 3129 3019 0.965 3 21
    4 T2 1342 1306 0.973 3 22
C2H6 Ethane 1 A1g 3025 2954 0.976 4 23
    2 A1g 1422 1388 0.976 4 24
    3 A1g 995 995 1.000 4 25
    4 A1u 303 289 0.954 4 26
    5 A2u 3026 2896 0.957 4 27
    6 A2u 1412 1379 0.976 4 28
    7 Eg 3070 2969 0.967 4 29
    8 Eg 1503 1468 0.977 4 30
    9 Eg 1222 1190 0.974 4 31
    10 Eu 3094 2985 0.965 4 32
    11 Eu 1506 1469 0.975 4 33
    12 Eu 826 822 0.995 4 34
C2H4 Ethylene 1 Ag 3138 3026 0.964 5 35
    2 Ag 1689 1623 0.961 5 36
    3 Ag 1381 1342 0.972 5 37
    4 Au 1064 1023 0.962 5 38
    5 B1u 3125 2989 0.956 5 39
    6 B1u 1480 1444 0.975 5 40
    7 B2g 987 940 0.952 5 41
    8 B2u 3222 3105 0.964 5 42
    9 B2u 837 826 0.987 5 43
    10 B3g 3194 3086 0.966 5 44
    11 B3g 1248 1217 0.975 5 45
    12 B3u 979 949 0.969 5 46
C2H2 Acetylene 1 Σg 3509 3374 0.962 6 47
    2 Σg 2067 1974 0.955 6 48
    3 Σu 3410 3289 0.965 6 49
    4 Πg 672 612 0.911 6 50
    5 Πu 767 730 0.952 6 51
CH3Cl Methyl chloride 1 A1 3069 2966 0.967 7 52
    2 A1 1380 1355 0.982 7 53
    3 A1 715 732 1.024 7 54
    4 E 3163 3042 0.962 7 55
    5 E 1484 1455 0.980 7 56
    6 E 1028 1015 0.987 7 57
CH3NH2 methyl amine 1 A' 3500 3361 0.960 8 58
    2 A' 3055 2961 0.969 8 59
    3 A' 2966 2820 0.951 8 60
    4 A' 1661 1623 0.977 8 61
    5 A' 1500 1473 0.982 8 62
    6 A' 1462 1430 0.978 8 63
    7 A' 1169 1130 0.967 8 64
    8 A' 1055 1044 0.989 8 65
    9 A' 819 780 0.952 8 66
    10 A" 3575 3427 0.959 8 67
    11 A" 3090 2985 0.966 8 68
    12 A" 1519 1485 0.978 8 69
    13 A" 1345 1335 0.992 8 70
    14 A" 974     8 71
    15 A" 294 268 0.910 8 72
HCN Hydrogen cyanide 1 Σ 3438 3312 0.963 9 73
    2 Σ 2200 2089 0.949 9 74
    3 Π 759 712 0.939 9 75
CH3SH Methanethiol 1 A' 3133 3000 0.958 10 76
    2 A' 3050 2931 0.961 10 77
    3 A' 2672 2597 0.972 10 78
    4 A' 1490 1475 0.990 10 79
    5 A' 1360 1335 0.982 10 80
    6 A' 1097 1074 0.979 10 81
    7 A' 799 803 1.005 10 82
    8 A' 699 708 1.013 10 83
    9 A" 3132 3000 0.958 10 84
    10 A" 1477 1430 0.968 10 85
    11 A" 974 976 1.002 10 86
N2H4 Hydrazine 1 A 3555 3398 0.956 11 87
    2 A 3462 3329 0.962 11 88
    3 A 1686 1642 0.974 11 89
    4 A 1325 1275 0.963 11 90
    5 A 1112 1076 0.968 11 91
    6 A 800 780 0.975 11 92
    7 A 442 377 0.852 11 93
    8 B 3561 3350 0.941 11 94
    9 B 3454 3314 0.959 11 95
    10 B 1674 1628 0.973 11 96
    11 B 1296 1275 0.984 11 97
    12 B 971 966 0.995 11 98
CH3F Methyl fluoride 1 A1 3031 2930 0.967 12 99
    2 A1 1484 1464 0.986 12 100
    3 A1 1043 1049 1.006 12 101
    4 E 3111 3006 0.966 12 102
    5 E 1495 1467 0.981 12 103
    6 E 1194 1182 0.990 12 104
CH3PH2 Methyl phosphine 1 A 3124 3000 0.960 13 105
    2 A 3040 2938 0.966 13 106
    3 A 2373 2297 0.968 13 107
    4 A 1474 1450 0.983 13 108
    5 A 1328 1238 0.932 13 109
    6 A 1117 1086 0.972 13 110
    7 A 994 977 0.983 13 111
    8 A 738 740 1.002 13 112
    9 A 669 677 1.012 13 113
    10 A 3110 2992 0.962 13 114
    11 A 2377 2312 0.973 13 115
    12 A 1480 1450 0.980 13 116
    13 A 1036 1017 0.982 13 117
    15 A 228 207 0.908 13 118
CO Carbon monoxide 1 Σ 2212 2170 0.981 14 119
H2CS Thioformaldehyde 1 A1 3060 2971 0.971 15 120
    2 A1 1495 1456 0.973 15 121
    3 A1 1087 1059 0.974 15 122
    4 B1 1031 990 0.960 15 123
    5 B2 3140 3025 0.963 15 124
    6 B2 1005 991 0.986 15 125
BeO beryllium oxide 1 Σ 1550 1457 0.940 16 126
MgO magnesium oxide 1 Σ 821 785 0.957 17 127
LiOH lithium hydroxide 1 Σ 4000 3688 0.922 18 128
    2 Σ 952 871 0.914 18 129
    3 Π 341 257 0.752 18 130
NaOH sodium hydroxide 1 Σ 3951 3637 0.921 19 131
    2 Σ 558 540 0.968 19 132
    3 Π 172 300 1.747 19 133
H2 Hydrogen diatomic 1 Σg 4420 4401 0.996 20 134
Si2H6 disilane 1 A1g 2220 2152 0.969 21 135
    2 A1g 928 909 0.980 21 136
    3 A1g 423 434 1.027 21 137
    4 A1u 137 131 0.954 21 138
    5 A2u 2212 2154 0.974 21 139
    6 A2u 855 844 0.987 21 140
    7 Eg 2217 2155 0.972 21 141
    8 Eg 946 929 0.982 21 142
    9 Eg 634 625 0.986 21 143
    10 Eu 2226 2179 0.979 21 144
    11 Eu 960 940 0.979 21 145
    12 Eu 375 379 1.011 21 146
CH2NH Methanimine 1 A' 3432 3263 0.951 22 147
    2 A' 3108 3024 0.973 22 148
    3 A' 3013 2914 0.967 22 149
    4 A' 1710 1638 0.958 22 150
    5 A' 1492 1452 0.973 22 151
    6 A' 1368 1344 0.983 22 152
    7 A' 1074 1058 0.986 22 153
    8 A" 1163 1127 0.969 22 154
    9 A" 1103 1061 0.962 22 155
CN Cyano radical 1 Σ 2153 2069 0.961 23 156
HCO Formyl radical 1 A' 2649 2434 0.919 24 157
    2 A' 1934 1868 0.966 24 158
    3 A' 1105 1081 0.978 24 159
CS carbon monosulfide 1 Σ 1306 1285 0.984 25 160
HO2 Hydroperoxy radical 1 A' 3595 3436 0.956 26 161
    2 A' 1435 1392 0.970 26 162
    3 A' 1166 1098 0.942 26 163
CH Methylidyne 1 Σ 3047 3145 1.032 27 164
OH Hydroxyl radical 1 Σ 3703 3738 1.009 28 165
CF Fluoromethylidyne 1 Σ 1293 1308 1.011 29 166
CCl carbon monochloride 1 Σ 853 877 1.028 30 167
HCP HCP 1 Σ 3348 3217 0.961 31 168
    2 Σ 1342 1278 0.952 31 169
    3 Π 721 674 0.936 31 170
HNC hydrogen isocyanide 1 Σ 3800 3653 0.961 32 171
    2 Σ 2104 2029 0.964 32 172
    3 Π 468 477 1.019 32 173
LiCl lithium chloride 1 Σ 640 643 1.004 33 174
LiH Lithium Hydride 1 Σ 1420 1405 0.990 34 175
NaH sodium hydride 1 Σ 1181 1172 0.993 35 176
HCl Hydrogen chloride 1 Σ 2932 2991 1.020 36 177
NaCl Sodium Chloride 1 Σ 358 365 1.020 37 178
HF Hydrogen fluoride 1 Σ 4077 4138 1.015 38 179
NH3 Ammonia 1 A1 3472 3337 0.961 39 180
    2 A1 1018 950 0.933 39 181
    3 E 3593 3444 0.959 39 182
    4 E 1663 1627 0.978 39 183
NaF sodium fluoride 1 Σ 525 536 1.021 40 184
MgH2 magnesium dihydride 2 Σu 1633 1572 0.962 41 185
    3 Πu 444 440 0.991 41 186
H2O2 Hydrogen peroxide 1 A 3764 3599 0.956 42 187
    2 A 1438 1402 0.975 42 188
    3 A 949 877 0.924 42 189
    4 A 374 371 0.993 42 190
    5 B 3763 3608 0.959 42 191
    6 B 1326 1266 0.955 42 192
N2 Nitrogen diatomic 1 Σg 2448 2359 0.964 43 193
H2O Water 1 A1 3804 3657 0.961 44 194
    2 A1 1629 1595 0.979 44 195
    3 B2 3906 3756 0.962 44 196
F2 Fluorine diatomic 1 Σg 1045 917 0.877 45 197
Cl2 Chlorine diatomic 1 Σg 539 560 1.038 46 198
H2S Hydrogen sulfide 1 A1 2686 2615 0.974 47 199
    2 A1 1210 1183 0.978 47 200
    3 B2 2700 2626 0.973 47 201
AlH3 aluminum trihydride 1 A1' 1943 1900 0.978 48 202
    2 A2" 712 698 0.980 48 203
    3 E' 1949 1883 0.966 48 204
    4 E' 799 783 0.981 48 205
BeH2 beryllium dihydride 2 Σu 2260 2159 0.955 49 206
    3 Πu 727 698 0.960 49 207
LiF lithium fluoride 1 Σ 905 911 1.006 50 208
ClF Chlorine monofluoride 1 Σ 786 783 0.996 51 209
HOCl hypochlorous acid 1 A' 3770 3609 0.958 52 210
    2 A' 1260 1239 0.983 52 211
    3 A' 739 724 0.981 52 212
NH2OH hydroxylamine 1 A' 3811 3650 0.958 53 213
    1 A' 3811 3650 0.958 53 214
    2 A' 3441 3294 0.957 53 215
    2 A' 3441 3294 0.957 53 216
    3 A' 1666 1605 0.963 53 217
    3 A' 1666 1605 0.963 53 218
    4 A' 1394 1353 0.971 53 219
    4 A' 1394 1353 0.971 53 220
    5 A' 1142 1115 0.977 53 221
    5 A' 1142 1115 0.977 53 222
    6 A' 929 895 0.963 53 223
    6 A' 929 895 0.963 53 224
    7 A" 3518 3359 0.955 53 225
    7 A" 3518 3359 0.955 53 226
    8 A" 1328 1295 0.975 53 227
    8 A" 1328 1295 0.975 53 228
    9 A" 417 386 0.925 53 229
    9 A" 417 386 0.925 53 230
PH3 Phosphine 1 A1 2387 2323 0.973 54 231
    2 A1 1018 992 0.975 54 232
    3 E 2393 2328 0.973 54 233
    4 E 1139 1118 0.982 54 234
SiH4 Silane 1 A1 2238 2187 0.977 55 235
    2 E 979 975 0.996 55 236
    3 T2 2240 2191 0.978 55 237
    4 T2 923 914 0.991 55 238
SiO Silicon monoxide 1 Σ 1257 1242 0.988 56 239
SiF silicon monofluoride 1 Σ 824 857 1.040 57 240
MgS magnesium sulfide 1 Σ 526 529 1.005 58 241
C2 Carbon diatomic 1 Σg 1874 1855 0.990 59 242
LiO lithium oxide 1 Σ 814 815 1.001 60 243
P2 Phosphorus diatomic 1 Σg 808 781 0.967 61 244
BS boron sulfide 1 Σ 1180 1180 1.000 62 245
AlS Aluminum sulfide 1 Σ 594 617 1.038 63 246
NaO sodium monoxide 1 Σ 481 492 1.024 64 247
SiS silicon monosulfide 1 Σ 744 750 1.008 65 248
BO boron monoxide 1 Σ 1919 1885 0.982 66 249
BH3 boron trihydride 2 A2" 1161 1148 0.989 67 250
    3 E' 2690 2602 0.967 67 251
    4 E' 1206 1197 0.992 67 252
HCF Fluoromethylene 1 A' 2762 2643 0.957 68 253
    2 A' 1438 1403 0.976 68 254
    3 A' 1198 1189 0.993 68 255
H2S2 Disulfane 1 A 2620 2556 0.976 69 256
    2 A 889 882 0.993 69 257
    3 A 500 515 1.029 69 258
    4 A 428 417 0.976 69 259
    5 B 2622 2559 0.976 69 260
    6 B 889 878 0.987 69 261
SiH3Cl chlorosilane 1 A1 2250 2201 0.978 70 262
    2 A1 954 949 0.995 70 263
    3 A1 532 551 1.036 70 264
    4 E 2259 2195 0.972 70 265
    5 E 959 954 0.994 70 266
    6 E 661 664 1.004 70 267
SiH3F monofluorosilane 1 A1 2253 2206 0.979 71 268
    2 A1 992 990 0.998 71 269
    3 A1 857 872 1.017 71 270
    4 E 2256 2196 0.973 71 271
    5 E 967 956 0.989 71 272
    6 E 724 728 1.005 71 273
AlCl Aluminum monochloride 1 Σ 454 482 1.062 72 274
AlF Aluminum monofluoride 1 Σ 770 802 1.041 73 275
BeF Beryllium monofluoride 1 Σ 1255 1247 0.994 74 276
BeH beryllium monohydride 1 Σ 2063 2061 0.999 75 277
BeS beryllium sulfide 1 Σ 1011 998 0.987 76 278
SiH3 Silyl radical 1 A1 2195 2136 0.973 77 279
    2 A1 766 728 0.951 77 280
    3 E 2232 2185 0.979 77 281
    4 E 937 922 0.984 77 282
BH Boron monohydride 1 Σ 2354 2367 1.005 78 283
NH2 Amino radical 1 A1 3355 3219 0.960 79 284
    2 A1 1531 1497 0.978 79 285
    3 B2 3444 3301 0.958 79 286
NH Imidogen 1 Σ 3262 3283 1.006 80 287
    1 Σ 3303 3314 1.003 80 288
SiH Silylidyne 1 Σ 2021 2043 1.011 81 289
BeCl beryllium monochloride 1 Σ 832 847 1.018 82 290
HPO HPO 1 A' 2090 2095 1.003 83 291
    2 A' 1220 1188 0.974 83 292
    3 A' 1002 986 0.984 83 293
SiH2 silicon dihydride 1 A1 2042 1996 0.977 84 294
    2 A1 1022 999 0.977 84 295
    3 B2 2041 1993 0.976 84 296
SO Sulfur monoxide 1 Σ 1152 1151 0.999 85 297
    1 Σ 1152 1069 0.927 85 298
HS Mercapto radical 1 Σ 2666 2696 1.012 86 299
NF nitrogen fluoride 1 Σ 1150 1141 0.993 87 300
PH phosphorus monohydride 1 Σ 2356 2415 1.025 88 301
AlH aluminum monohydride 1 Σ 1644 1682 1.023 89 302
HOF Hypofluorous acid 1 A' 3727 3537 0.949 90 303
    2 A' 1409 1393 0.989 90 304
    3 A' 981 886 0.903 90 305
HNO Nitrosyl hydride 1 A' 2856 2684 0.940 91 306
    2 A' 1668 1565 0.939 91 307
    3 A' 1562 1501 0.961 91 308
Li2 Lithium diatomic 1 Σg 342 351 1.027 92 309
BH2 boron dihydride 2 A1 986 954 0.967 93 310
AlH2 aluminum dihydride 1 A1 1823 1770 0.971 94 311
    2 A1 772 760 0.985 94 312
    3 B2 1864 1807 0.969 94 313
HBS hydrogen boron sulfide 1 Σ 2838 2736 0.964 95 314
    2 Σ 1187 1172 0.988 95 315
ClO Monochlorine monoxide 1 Σ 855 854 0.999 96 316
SCl sulfur monochloride 1 Σ 559 577 1.031 97 317
SF Monosulfur monofluoride 1 Σ 820 838 1.021 98 318
PN Phosphorus mononitride 1 Σ 1403 1337 0.953 99 319
B2H6 Diborane 1 Ag 2619 2530 0.966 100 320
    2 Ag 2176 2088 0.959 100 321
    3 Ag 1207 1183 0.980 100 322
    4 Ag 801 790 0.987 100 323
    5 Au 852 833 0.978 100 324
    6 B1g 2693 2596 0.964 100 325
    7 B1g 942 915 0.972 100 326
    8 B1u 1993 1930 0.968 100 327
    9 B1u 992 973 0.980 100 328
    10 B2g 1859 1760 0.947 100 329
    11 B2g 895 860 0.961 100 330
    12 B2u 2707 2609 0.964 100 331
    13 B2u 956 949 0.993 100 332
    14 B2u 365 369 1.011 100 333
    15 B3g 1024 1020 0.997 100 334
    16 B3u 2606 2520 0.967 100 335
    17 B3u 1716 1603 0.934 100 336
    18 B3u 1200 1172 0.977 100 337
BCl boron monochloride 1 Σ 819 840 1.026 101 338
HBO Boron hydride oxide 1 Σ 2892 2850 0.986 102 339
    2 Σ 1867 1826 0.978 102 340
    3 Π 775 756 0.975 102 341
S2 Sulfur diatomic 1 Σg 713 726 1.017 103 342
Na2 Sodium diatomic 1 Σg 161 159 0.991 104 343

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.

160
140
120
100
80
60
40
20
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