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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/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 2879 2782 0.966 1 1
    2 A1 1821 1746 0.959 1 2
    3 A1 1535 1500 0.977 1 3
    4 B1 1203 1167 0.970 1 4
    5 B2 2934 2843 0.969 1 5
    6 B2 1269 1249 0.984 1 6
CH3OH Methyl alcohol 1 A' 3834 3681 0.960 2 7
    2 A' 3102 3000 0.967 2 8
    3 A' 2988 2844 0.952 2 9
    4 A' 1511 1477 0.978 2 10
    5 A' 1483 1455 0.981 2 11
    6 A' 1372 1345 0.980 2 12
    7 A' 1082 1060 0.980 2 13
    8 A' 1046 1033 0.988 2 14
    9 A" 3031 2960 0.977 2 15
    10 A" 1497 1477 0.987 2 16
    11 A" 1174 1165 0.992 2 17
    12 A" 296 200 0.675 2 18
CH4 Methane 1 A1 3027 2917 0.964 3 19
    2 E 1559 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 3026 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 0.953 4 26
    5 A2u 3027 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 3095 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 1690 1623 0.960 5 36
    3 Ag 1381 1342 0.972 5 37
    4 Au 1065 1023 0.960 5 38
    5 B1u 3125 2989 0.956 5 39
    6 B1u 1480 1444 0.976 5 40
    7 B2g 987 940 0.952 5 41
    8 B2u 3222 3105 0.964 5 42
    9 B2u 836 826 0.988 5 43
    10 B3g 3194 3086 0.966 5 44
    11 B3g 1246 1217 0.977 5 45
    12 B3u 979 949 0.969 5 46
C2H2 Acetylene 1 Σg 3509 3374 0.962 6 47
    2 Σg 2068 1974 0.954 6 48
    3 Σu 3410 3289 0.964 6 49
    4 Πg 657 612 0.931 6 50
    5 Πu 767 730 0.951 6 51
CH3Cl Methyl chloride 1 A1 3069 2966 0.967 7 52
    2 A1 1379 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 1027 1015 0.988 7 57
CH3NH2 methyl amine 1 A' 3498 3361 0.961 8 58
    2 A' 3054 2961 0.970 8 59
    3 A' 2964 2820 0.951 8 60
    4 A' 1664 1623 0.976 8 61
    5 A' 1499 1473 0.982 8 62
    6 A' 1461 1430 0.979 8 63
    7 A' 1173 1130 0.964 8 64
    8 A' 1055 1044 0.989 8 65
    9 A' 831 780 0.938 8 66
    10 A" 3571 3427 0.960 8 67
    11 A" 3088 2985 0.967 8 68
    12 A" 1518 1485 0.978 8 69
    13 A" 1347 1335 0.991 8 70
    14 A" 975     8 71
    15 A" 299 268 0.895 8 72
HCN Hydrogen cyanide 1 Σ 3440 3312 0.963 9 73
    2 Σ 2202 2089 0.949 9 74
    3 Π 762 712 0.935 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' 1489 1475 0.990 10 79
    5 A' 1359 1335 0.982 10 80
    6 A' 1098 1074 0.978 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" 1476 1430 0.969 10 85
    11 A" 974 976 1.002 10 86
N2H4 Hydrazine 1 A 3551 3398 0.957 11 87
    2 A 3459 3329 0.963 11 88
    3 A 1687 1642 0.973 11 89
    4 A 1330 1275 0.959 11 90
    5 A 1114 1076 0.966 11 91
    6 A 809 780 0.964 11 92
    7 A 441 377 0.854 11 93
    8 B 3557 3350 0.942 11 94
    9 B 3449 3314 0.961 11 95
    10 B 1676 1628 0.971 11 96
    11 B 1299 1275 0.982 11 97
    12 B 989 966 0.976 11 98
CH3F Methyl fluoride 1 A1 3027 2930 0.968 12 99
    2 A1 1488 1464 0.984 12 100
    3 A1 1049 1049 1.000 12 101
    4 E 3106 3006 0.968 12 102
    5 E 1494 1467 0.982 12 103
    6 E 1195 1182 0.989 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 0.984 13 108
    5 A 1328 1238 0.932 13 109
    6 A 1118 1086 0.972 13 110
    7 A 995 977 0.982 13 111
    8 A 739 740 1.001 13 112
    9 A 669 677 1.011 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 229 207 0.905 13 118
CO Carbon monoxide 1 Σ 2214 2170 0.980 14 119
H2CS Thioformaldehyde 1 A1 3059 2971 0.971 15 120
    2 A1 1495 1456 0.973 15 121
    3 A1 1088 1059 0.974 15 122
    4 B1 1031 990 0.960 15 123
    5 B2 3139 3025 0.963 15 124
    6 B2 1005 991 0.986 15 125
BeO beryllium oxide 1 Σ 1554 1457 0.938 16 126
MgO magnesium oxide 1 Σ 826 785 0.951 17 127
LiOH lithium hydroxide 1 Σ 3998 3688 0.922 18 128
    2 Σ 963 871 0.904 18 129
    3 Π 355 257 0.723 18 130
NaOH sodium hydroxide 1 Σ 3950 3637 0.921 19 131
    2 Σ 565 540 0.956 19 132
    3 Π 133 300 2.255 19 133
H2 Hydrogen diatomic 1 Σg 4416 4401 0.997 20 134
Si2H6 disilane 1 A1g 2220 2152 0.970 21 135
    2 A1g 928 909 0.980 21 136
    3 A1g 422 434 1.028 21 137
    4 A1u 140 131 0.937 21 138
    5 A2u 2211 2154 0.974 21 139
    6 A2u 855 844 0.986 21 140
    7 Eg 2217 2155 0.972 21 141
    8 Eg 946 929 0.982 21 142
    9 Eg 634 625 0.985 21 143
    10 Eu 2227 2179 0.978 21 144
    11 Eu 961 940 0.978 21 145
    12 Eu 376 379 1.008 21 146
CH2NH Methanimine 1 A' 3429 3263 0.952 22 147
    2 A' 3105 3024 0.974 22 148
    3 A' 3010 2914 0.968 22 149
    4 A' 1712 1638 0.957 22 150
    5 A' 1493 1452 0.973 22 151
    6 A' 1370 1344 0.981 22 152
    7 A' 1074 1058 0.985 22 153
    8 A" 1166 1127 0.966 22 154
    9 A" 1104 1061 0.961 22 155
CN Cyano radical 1 Σ 2154 2069 0.960 23 156
CS carbon monosulfide 1 Σ 1305 1285 0.984 24 157
HO2 Hydroperoxy radical 1 A' 3600 3436 0.954 25 158
    2 A' 1436 1392 0.969 25 159
    3 A' 1165 1098 0.942 25 160
CH Methylidyne 1 Σ 3048 3145 1.032 26 161
HCP HCP 1 Σ 3348 3217 0.961 27 162
    2 Σ 1343 1278 0.952 27 163
    3 Π 721 674 0.935 27 164
HNC hydrogen isocyanide 1 Σ 3802 3653 0.961 28 165
    2 Σ 2107 2029 0.963 28 166
    3 Π 473 477 1.009 28 167
LiCl lithium chloride 1 Σ 642 643 1.002 29 168
LiH Lithium Hydride 1 Σ 1407 1405 0.999 30 169
NaH sodium hydride 1 Σ 1158 1172 1.012 31 170
HCl Hydrogen chloride 1 Σ 2934 2991 1.020 32 171
NaCl Sodium Chloride 1 Σ 356 365 1.024 33 172
HF Hydrogen fluoride 1 Σ 4086 4138 1.013 34 173
NH3 Ammonia 1 A1 3464 3337 0.963 35 174
    2 A1 1054 950 0.902 35 175
    3 E 3581 3444 0.962 35 176
    4 E 1671 1627 0.974 35 177
NaF sodium fluoride 1 Σ 525 536 1.021 36 178
MgH2 magnesium dihydride 2 Σu 1638 1572 0.959 37 179
    3 Πu 437 440 1.006 37 180
H2O2 Hydrogen peroxide 1 A 3767 3599 0.955 38 181
    2 A 1439 1402 0.975 38 182
    3 A 950 877 0.923 38 183
    4 A 379 371 0.978 38 184
    5 B 3765 3608 0.958 38 185
    6 B 1327 1266 0.954 38 186
N2 Nitrogen diatomic 1 Σg 2448 2359 0.964 39 187
H2O Water 1 A1 3806 3657 0.961 40 188
    2 A1 1635 1595 0.976 40 189
    3 B2 3907 3756 0.961 40 190
F2 Fluorine diatomic 1 Σg 1045 917 0.877 41 191
Cl2 Chlorine diatomic 1 Σg 539 560 1.039 42 192
H2S Hydrogen sulfide 1 A1 2683 2615 0.975 43 193
    2 A1 1211 1183 0.977 43 194
    3 B2 2696 2626 0.974 43 195
AlH3 aluminum trihydride 1 A1' 1943 1900 0.978 44 196
    2 A2" 712 698 0.980 44 197
    3 E' 1949 1883 0.966 44 198
    4 E' 800 783 0.979 44 199
BeH2 beryllium dihydride 2 Σu 2261 2159 0.955 45 200
    3 Πu 727 698 0.960 45 201
LiF lithium fluoride 1 Σ 911 911 1.000 46 202
ClF Chlorine monofluoride 1 Σ 787 783 0.996 47 203
HOCl hypochlorous acid 1 A' 3771 3609 0.957 48 204
    2 A' 1264 1239 0.980 48 205
    3 A' 738 724 0.982 48 206
NH2OH hydroxylamine 1 A' 3814 3650 0.957 49 207
    2 A' 3439 3294 0.958 49 208
    3 A' 1667 1605 0.963 49 209
    4 A' 1398 1353 0.968 49 210
    5 A' 1148 1115 0.972 49 211
    6 A' 930 895 0.963 49 212
    7 A" 3515 3359 0.956 49 213
    8 A" 1329 1295 0.974 49 214
    9 A" 414 386 0.933 49 215
PH3 Phosphine 1 A1 2387 2323 0.973 50 216
    2 A1 1018 992 0.974 50 217
    3 E 2393 2328 0.973 50 218
    4 E 1139 1118 0.981 50 219
SiH4 Silane 1 A1 2238 2187 0.977 51 220
    2 E 979 975 0.996 51 221
    3 T2 2242 2191 0.977 51 222
    4 T2 923 914 0.991 51 223
SiO Silicon monoxide 1 Σ 1260 1242 0.986 52 224
MgS magnesium sulfide 1 Σ 527 529 1.003 53 225
C2 Carbon diatomic 1 Σg 1875 1855 0.989 54 226
LiO lithium oxide 1 Σ 821 815 0.993 55 227
P2 Phosphorus diatomic 1 Σg 808 781 0.967 56 228
NaO sodium monoxide 1 Σ 481 492 1.023 57 229
SiS silicon monosulfide 1 Σ 744 750 1.007 58 230
BH3 boron trihydride 2 A2" 1161 1148 0.988 59 231
    3 E' 2690 2602 0.967 59 232
    4 E' 1206 1197 0.992 59 233
HCF Fluoromethylene 1 A' 2761 2643 0.957 60 234
    2 A' 1440 1403 0.974 60 235
    3 A' 1200 1189 0.990 60 236
H2S2 Disulfane 1 A 2620 2556 0.976 61 237
    2 A 888 882 0.993 61 238
    3 A 500 515 1.028 61 239
    4 A 430 417 0.972 61 240
    5 B 2622 2559 0.976 61 241
    6 B 889 878 0.987 61 242
SiH3Cl chlorosilane 1 A1 2253 2201 0.977 62 243
    2 A1 954 949 0.995 62 244
    3 A1 532 551 1.036 62 245
    4 E 2263 2195 0.970 62 246
    5 E 960 954 0.994 62 247
    6 E 660 664 1.006 62 248
SiH3F monofluorosilane 1 A1 2253 2206 0.979 63 249
    2 A1 996 990 0.994 63 250
    3 A1 861 872 1.012 63 251
    4 E 2257 2196 0.973 63 252
    5 E 967 956 0.988 63 253
    6 E 727 728 1.001 63 254
AlCl Aluminum monochloride 1 Σ 455 482 1.060 64 255
AlF Aluminum monofluoride 1 Σ 777 802 1.032 65 256
BeH beryllium monohydride 1 Σ 2066 2061 0.998 66 257
BeS beryllium sulfide 1 Σ 1012 998 0.986 67 258
SiH3 Silyl radical 1 A1 2195 2136 0.973 68 259
    2 A1 766 728 0.950 68 260
    3 E 2233 2185 0.978 68 261
    4 E 938 922 0.983 68 262
BH Boron monohydride 1 Σ 2350 2367 1.007 69 263
NH Imidogen 1 Σ 3298 3314 1.005 70 264
SiH Silylidyne 1 Σ 2022 2043 1.010 71 265
HPO HPO 1 A' 2085 2095 1.005 72 266
    2 A' 1223 1188 0.971 72 267
    3 A' 1004 986 0.982 72 268
SiH2 silicon dihydride 1 A1 2043 1996 0.977 73 269
    2 A1 1023 999 0.977 73 270
    3 B2 2043 1993 0.976 73 271
SO Sulfur monoxide 1 Σ 1153 1151 0.998 74 272
    1 Σ 1152 1069 0.928 74 273
SH Mercapto radical 1 Σ 2666 2696 1.011 75 274
PH phosphorus monohydride 1 Σ 2354 2415 1.026 76 275
AlH aluminum monohydride 1 Σ 1645 1682 1.023 77 276
HOF Hypofluorous acid 1 A' 3731 3537 0.948 78 277
    2 A' 1409 1393 0.988 78 278
    3 A' 983 886 0.902 78 279
HNO Nitrosyl hydride 1 A' 2846 2684 0.943 79 280
    2 A' 1667 1565 0.939 79 281
    3 A' 1566 1501 0.958 79 282
Li2 Lithium diatomic 1 Σg 346 351 1.017 80 283
HBS hydrogen boron sulfide 1 Σ 2838 2736 0.964 81 284
    2 Σ 1188 1172 0.987 81 285
SCl sulfur monochloride 1 Σ 560 577 1.031 82 286
SF Monosulfur monofluoride 1 Σ 824 838 1.017 83 287
PN Phosphorus mononitride 1 Σ 1404 1337 0.952 84 288
B2H6 Diborane 1 Ag 2619 2524 0.964 85 289
    2 Ag 2176 2104 0.967 85 290
    3 Ag 1206 1180 0.978 85 291
    4 Ag 801 794 0.992 85 292
    5 Au 851 833 0.979 85 293
    6 B1g 2692 2591 0.962 85 294
    7 B1g 942 915 0.972 85 295
    8 B1u 1992 1915 0.961 85 296
    9 B1u 992 973 0.981 85 297
    10 B2g 1859 1768 0.951 85 298
    11 B2g 894 850 0.951 85 299
    12 B2u 2707 2612 0.965 85 300
    13 B2u 956 950 0.994 85 301
    14 B2u 364 368 1.010 85 302
    15 B3g 1022 1012 0.991 85 303
    16 B3u 2606 2525 0.969 85 304
    17 B3u 1716 1602 0.933 85 305
    18 B3u 1199 1177 0.982 85 306
BCl boron monochloride 1 Σ 818 840 1.027 86 307
HBO Boron hydride oxide 1 Σ 2893 2850 0.985 87 308
    2 Σ 1869 1826 0.977 87 309
    3 Π 776 756 0.975 87 310
S2 Sulfur diatomic 1 Σg 713 726 1.017 88 311
Na2 Sodium diatomic 1 Σg 161 159 0.991 89 312

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