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Release 17bSeptember 2015
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 2896 0.957 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 2915 0.963 4 27
    6 A2u 1412 1370 0.970 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 2974 0.961 4 32
    11 Eu 1506 1460 0.969 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 3030 2930 0.967 12 99
    2 A1 1484 1464 0.986 12 100
    3 A1 1043 1049 1.006 12 101
    4 E 3110 3006 0.967 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
CCl carbon monochloride 1 Σ 853 877 1.028 29 166
HCP HCP 1 Σ 3348 3217 0.961 30 167
    2 Σ 1342 1278 0.952 30 168
    3 Π 721 674 0.936 30 169
HNC hydrogen isocyanide 1 Σ 3800 3653 0.961 31 170
    2 Σ 2104 2029 0.964 31 171
    3 Π 468 477 1.019 31 172
LiCl lithium chloride 1 Σ 640 643 1.004 32 173
LiH Lithium Hydride 1 Σ 1420 1405 0.990 33 174
NaH sodium hydride 1 Σ 1181 1172 0.993 34 175
HCl Hydrogen chloride 1 Σ 2932 2991 1.020 35 176
NaCl Sodium Chloride 1 Σ 358 365 1.020 36 177
HF Hydrogen fluoride 1 Σ 4077 4138 1.015 37 178
NH3 Ammonia 1 A1 3472 3337 0.961 38 179
    2 A1 1018 950 0.933 38 180
    3 E 3593 3444 0.959 38 181
    4 E 1663 1627 0.978 38 182
NaF sodium fluoride 1 Σ 525 536 1.021 39 183
MgH2 magnesium dihydride 2 Σu 1633 1572 0.962 40 184
    3 Πu 444 440 0.991 40 185
H2O2 Hydrogen peroxide 1 A 3764 3599 0.956 41 186
    2 A 1438 1402 0.975 41 187
    3 A 949 877 0.924 41 188
    4 A 374 371 0.993 41 189
    5 B 3763 3608 0.959 41 190
    6 B 1326 1266 0.955 41 191
N2 Nitrogen diatomic 1 Σg 2448 2359 0.964 42 192
H2O Water 1 A1 3804 3657 0.961 43 193
    2 A1 1629 1595 0.979 43 194
    3 B2 3906 3756 0.962 43 195
F2 Fluorine diatomic 1 Σg 1045 917 0.877 44 196
Cl2 Chlorine diatomic 1 Σg 539 560 1.038 45 197
H2S Hydrogen sulfide 1 A1 2686 2615 0.974 46 198
    2 A1 1210 1183 0.978 46 199
    3 B2 2700 2626 0.973 46 200
AlH3 aluminum trihydride 1 A1' 1943 1900 0.978 47 201
    2 A2" 712 698 0.980 47 202
    3 E' 1949 1883 0.966 47 203
    4 E' 799 783 0.981 47 204
BeH2 beryllium dihydride 2 Σu 2260 2159 0.955 48 205
    3 Πu 727 698 0.960 48 206
LiF lithium fluoride 1 Σ 905 911 1.006 49 207
ClF Chlorine monofluoride 1 Σ 786 783 0.996 50 208
HOCl hypochlorous acid 1 A' 3770 3609 0.958 51 209
    2 A' 1260 1239 0.983 51 210
    3 A' 739 724 0.981 51 211
NH2OH hydroxylamine 1 A' 3811 3650 0.958 52 212
    2 A' 3441 3294 0.957 52 213
    3 A' 1666 1605 0.963 52 214
    4 A' 1394 1353 0.971 52 215
    5 A' 1142 1115 0.977 52 216
    6 A' 929 895 0.963 52 217
    7 A" 3518 3359 0.955 52 218
    8 A" 1328 1295 0.975 52 219
    9 A" 417 386 0.925 52 220
PH3 Phosphine 1 A1 2387 2323 0.973 53 221
    2 A1 1018 992 0.975 53 222
    3 E 2393 2328 0.973 53 223
    4 E 1139 1118 0.982 53 224
SiH4 Silane 1 A1 2238 2187 0.977 54 225
    2 E 979 975 0.996 54 226
    3 T2 2240 2191 0.978 54 227
    4 T2 923 914 0.991 54 228
SiO Silicon monoxide 1 Σ 1257 1242 0.988 55 229
SiF silicon monofluoride 1 Σ 824 857 1.040 56 230
MgS magnesium sulfide 1 Σ 526 529 1.005 57 231
C2 Carbon diatomic 1 Σg 1874 1855 0.990 58 232
LiO lithium oxide 1 Σ 814 815 1.001 59 233
P2 Phosphorus diatomic 1 Σg 808 781 0.967 60 234
BS boron sulfide 1 Σ 1180 1180 1.000 61 235
AlS Aluminum sulfide 1 Σ 594 617 1.038 62 236
NaO sodium monoxide 1 Σ 481 492 1.024 63 237
SiS silicon monosulfide 1 Σ 744 750 1.008 64 238
BO boron monoxide 1 Σ 1919 1885 0.982 65 239
BH3 boron trihydride 2 A2" 1161 1148 0.989 66 240
    3 E' 2690 2602 0.967 66 241
    4 E' 1206 1197 0.992 66 242
HCF Fluoromethylene 1 A' 2762 2643 0.957 67 243
    2 A' 1438 1403 0.976 67 244
    3 A' 1198 1189 0.993 67 245
H2S2 Disulfane 1 A 2620 2556 0.976 68 246
    2 A 889 882 0.993 68 247
    3 A 500 515 1.029 68 248
    4 A 428 417 0.976 68 249
    5 B 2622 2559 0.976 68 250
    6 B 889 878 0.987 68 251
SiH3Cl chlorosilane 1 A1 2250 2201 0.978 69 252
    2 A1 954 949 0.995 69 253
    3 A1 532 551 1.036 69 254
    4 E 2259 2195 0.972 69 255
    5 E 959 954 0.994 69 256
    6 E 661 664 1.004 69 257
SiH3F monofluorosilane 1 A1 2253 2206 0.979 70 258
    2 A1 992 990 0.998 70 259
    3 A1 857 872 1.017 70 260
    4 E 2256 2196 0.973 70 261
    5 E 967 956 0.989 70 262
    6 E 724 728 1.005 70 263
AlCl Aluminum monochloride 1 Σ 454 482 1.062 71 264
AlF Aluminum monofluoride 1 Σ 770 802 1.041 72 265
BeF Beryllium monofluoride 1 Σ 1255 1247 0.994 73 266
BeH beryllium monohydride 1 Σ 2063 2061 0.999 74 267
BeS beryllium sulfide 1 Σ 1011 998 0.987 75 268
SiH3 Silyl radical 1 A1 2195 2136 0.973 76 269
    2 A1 766 728 0.951 76 270
    3 E 2232 2185 0.979 76 271
    4 E 937 922 0.984 76 272
BH Boron monohydride 1 Σ 2354 2367 1.005 77 273
NH2 Amino radical 1 A1 3355 3219 0.960 78 274
    2 A1 1531 1497 0.978 78 275
    3 B2 3444 3301 0.958 78 276
NH Imidogen 1 Σ 3262 3283 1.006 79 277
    1 Σ 3303 3314 1.003 79 278
SiH Silylidyne 1 Σ 2021 2043 1.011 80 279
BeCl beryllium chloride 1 Σ 832 847 1.018 81 280
HPO HPO 1 A' 2090 2095 1.003 82 281
    2 A' 1220 1188 0.974 82 282
    3 A' 1002 986 0.984 82 283
SiH2 silicon dihydride 1 A1 2042 1996 0.977 83 284
    2 A1 1022 999 0.977 83 285
    3 B2 2041 1993 0.976 83 286
SO Sulfur monoxide 1 Σ 1152 1151 0.999 84 287
    1 Σ 1152 1069 0.927 84 288
SH Mercapto radical 1 Σ 2666 2696 1.012 85 289
NF nitrogen fluoride 1 Σ 1150 1141 0.993 86 290
PH phosphorus monohydride 1 Σ 2356 2415 1.025 87 291
AlH aluminum monohydride 1 Σ 1644 1682 1.023 88 292
HOF Hypofluorous acid 1 A' 3727 3537 0.949 89 293
    2 A' 1409 1393 0.989 89 294
    3 A' 981 886 0.903 89 295
HNO Nitrosyl hydride 1 A' 2856 2684 0.940 90 296
    2 A' 1668 1565 0.939 90 297
    3 A' 1562 1501 0.961 90 298
Li2 Lithium diatomic 1 Σg 342 351 1.027 91 299
BH2 boron dihydride 2 B2 2750 954 0.347 92 300
AlH2 aluminum dihydride 1 A1 1823 1770 0.971 93 301
    2 A1 772 760 0.985 93 302
    3 B2 1864 1807 0.969 93 303
HBS hydrogen boron sulfide 1 Σ 2838 2736 0.964 94 304
    2 Σ 1187 1172 0.988 94 305
ClO Monochlorine monoxide 1 Σ 855 854 0.999 95 306
SCl sulfur monochloride 1 Σ 559 577 1.031 96 307
SF Monosulfur monofluoride 1 Σ 820 838 1.021 97 308
PN Phosphorus mononitride 1 Σ 1403 1337 0.953 98 309
B2H6 Diborane 1 Ag 2619 2524 0.964 99 310
    2 Ag 2176 2104 0.967 99 311
    3 Ag 1207 1180 0.978 99 312
    4 Ag 801 794 0.992 99 313
    5 Au 852 833 0.978 99 314
    6 B1g 2693 2591 0.962 99 315
    7 B1g 942 915 0.972 99 316
    8 B1u 1993 1915 0.961 99 317
    9 B1u 992 973 0.980 99 318
    10 B2g 1859 1768 0.951 99 319
    11 B2g 895 850 0.950 99 320
    12 B2u 2707 2612 0.965 99 321
    13 B2u 956 950 0.994 99 322
    14 B2u 365 368 1.009 99 323
    15 B3g 1024 1012 0.989 99 324
    16 B3u 2606 2525 0.969 99 325
    17 B3u 1716 1602 0.933 99 326
    18 B3u 1200 1177 0.981 99 327
BCl boron monochloride 1 Σ 819 840 1.026 100 328
HBO Boron hydride oxide 1 Σ 2892 2850 0.986 101 329
    2 Σ 1867 1826 0.978 101 330
    3 Π 775 756 0.975 101 331
S2 Sulfur diatomic 1 Σg 713 726 1.017 102 332
Na2 Sodium diatomic 1 Σg 161 159 0.991 103 333

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