National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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 2954 0.976 4 23
    2 A1g 1423 1388 0.976 4 24
    3 A1g 996 995 0.999 4 25
    4 A1u 303 289 0.954 4 26
    5 A2u 3027 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 3095 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 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' 3051 2931 0.961 10 77
    3 A' 2672 2597 0.972 10 78
    4 A' 1489 1475 0.991 10 79
    5 A' 1359 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" 3134 3000 0.957 10 84
    10 A" 1476 1430 0.969 10 85
    11 A" 974 976 1.002 10 86
N2H4 Hydrazine 1 A 3552 3398 0.957 11 87
    2 A 3460 3329 0.962 11 88
    3 A 1687 1642 0.973 11 89
    4 A 1329 1275 0.959 11 90
    5 A 1113 1076 0.967 11 91
    6 A 808 780 0.966 11 92
    7 A 440 377 0.856 11 93
    8 B 3558 3350 0.941 11 94
    9 B 3451 3314 0.960 11 95
    10 B 1676 1628 0.972 11 96
    11 B 1299 1275 0.982 11 97
    12 B 988 966 0.978 11 98
CH3F Methyl fluoride 1 A1 3029 2930 0.967 12 99
    2 A1 1488 1464 0.984 12 100
    3 A1 1050 1049 0.999 12 101
    4 E 3107 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 3061 2971 0.971 15 120
    2 A1 1494 1456 0.974 15 121
    3 A1 1087 1059 0.974 15 122
    4 B1 1030 990 0.961 15 123
    5 B2 3142 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
CF Fluoromethylidyne 1 Σ 1297 1308 1.009 27 162
HCP HCP 1 Σ 3348 3217 0.961 28 163
    2 Σ 1343 1278 0.952 28 164
    3 Π 721 674 0.935 28 165
HNC hydrogen isocyanide 1 Σ 3802 3653 0.961 29 166
    2 Σ 2107 2029 0.963 29 167
    3 Π 473 477 1.009 29 168
LiCl lithium chloride 1 Σ 642 643 1.002 30 169
LiH Lithium Hydride 1 Σ 1407 1405 0.999 31 170
NaH sodium hydride 1 Σ 1158 1172 1.012 32 171
HCl Hydrogen chloride 1 Σ 2934 2991 1.020 33 172
NaCl Sodium Chloride 1 Σ 356 365 1.024 34 173
HF Hydrogen fluoride 1 Σ 4086 4138 1.013 35 174
NH3 Ammonia 1 A1 3464 3337 0.963 36 175
    2 A1 1054 950 0.902 36 176
    3 E 3581 3444 0.962 36 177
    4 E 1671 1627 0.974 36 178
NaF sodium fluoride 1 Σ 525 536 1.021 37 179
MgH2 magnesium dihydride 2 Σu 1639 1572 0.959 38 180
    3 Πu 437 440 1.007 38 181
H2O2 Hydrogen peroxide 1 A 3767 3599 0.955 39 182
    2 A 1439 1402 0.975 39 183
    3 A 950 877 0.923 39 184
    4 A 379 371 0.978 39 185
    5 B 3765 3608 0.958 39 186
    6 B 1327 1266 0.954 39 187
N2 Nitrogen diatomic 1 Σg 2448 2359 0.964 40 188
H2O Water 1 A1 3806 3657 0.961 41 189
    2 A1 1635 1595 0.976 41 190
    3 B2 3907 3756 0.961 41 191
F2 Fluorine diatomic 1 Σg 1045 917 0.877 42 192
Cl2 Chlorine diatomic 1 Σg 539 560 1.039 43 193
H2S Hydrogen sulfide 1 A1 2683 2615 0.975 44 194
    2 A1 1211 1183 0.977 44 195
    3 B2 2696 2626 0.974 44 196
AlH3 aluminum trihydride 1 A1' 1943 1900 0.978 45 197
    2 A2" 712 698 0.980 45 198
    3 E' 1949 1883 0.966 45 199
    4 E' 800 783 0.979 45 200
BeH2 beryllium dihydride 2 Σu 2261 2159 0.955 46 201
    3 Πu 727 698 0.960 46 202
LiF lithium fluoride 1 Σ 911 911 1.000 47 203
ClF Chlorine monofluoride 1 Σ 787 783 0.996 48 204
HOCl hypochlorous acid 1 A' 3771 3609 0.957 49 205
    2 A' 1264 1239 0.980 49 206
    3 A' 738 724 0.982 49 207
NH2OH hydroxylamine 1 A' 3814 3650 0.957 50 208
    1 A' 3816 3650 0.956 50 209
    2 A' 3439 3294 0.958 50 210
    2 A' 3440 3294 0.958 50 211
    3 A' 1667 1605 0.963 50 212
    3 A' 1666 1605 0.963 50 213
    4 A' 1398 1353 0.968 50 214
    4 A' 1398 1353 0.968 50 215
    5 A' 1148 1115 0.972 50 216
    5 A' 1147 1115 0.972 50 217
    6 A' 930 895 0.963 50 218
    6 A' 929 895 0.963 50 219
    7 A" 3515 3359 0.956 50 220
    7 A" 3516 3359 0.955 50 221
    8 A" 1329 1295 0.974 50 222
    8 A" 1328 1295 0.974 50 223
    9 A" 414 386 0.933 50 224
    9 A" 411 386 0.939 50 225
PH3 Phosphine 1 A1 2385 2323 0.974 51 226
    2 A1 1019 992 0.974 51 227
    3 E 2391 2328 0.974 51 228
    4 E 1139 1118 0.981 51 229
SiH4 Silane 1 A1 2239 2187 0.977 52 230
    2 E 979 975 0.996 52 231
    3 T2 2242 2191 0.977 52 232
    4 T2 923 914 0.991 52 233
SiO Silicon monoxide 1 Σ 1260 1242 0.986 53 234
SiF silicon monofluoride 1 Σ 829 857 1.034 54 235
MgS magnesium sulfide 1 Σ 527 529 1.003 55 236
C2 Carbon diatomic 1 Σg 1875 1855 0.989 56 237
LiO lithium oxide 1 Σ 821 815 0.993 57 238
P2 Phosphorus diatomic 1 Σg 808 781 0.967 58 239
NaO sodium monoxide 1 Σ 481 492 1.023 59 240
SiS silicon monosulfide 1 Σ 744 750 1.007 60 241
BO boron monoxide 1 Σ 1921 1885 0.981 61 242
BH3 boron trihydride 2 A2" 1161 1148 0.988 62 243
    3 E' 2690 2602 0.967 62 244
    4 E' 1206 1197 0.992 62 245
HCF Fluoromethylene 1 A' 2761 2643 0.957 63 246
    2 A' 1440 1403 0.974 63 247
    3 A' 1200 1189 0.990 63 248
H2S2 Disulfane 1 A 2619 2556 0.976 64 249
    2 A 889 882 0.992 64 250
    3 A 501 515 1.027 64 251
    4 A 431 417 0.969 64 252
    5 B 2621 2559 0.976 64 253
    6 B 890 878 0.986 64 254
SiH3Cl chlorosilane 1 A1 2253 2201 0.977 65 255
    2 A1 954 949 0.995 65 256
    3 A1 532 551 1.036 65 257
    4 E 2263 2195 0.970 65 258
    5 E 960 954 0.994 65 259
    6 E 660 664 1.006 65 260
SiH3F monofluorosilane 1 A1 2253 2206 0.979 66 261
    2 A1 996 990 0.994 66 262
    3 A1 861 872 1.012 66 263
    4 E 2257 2196 0.973 66 264
    5 E 967 956 0.988 66 265
    6 E 727 728 1.001 66 266
AlCl Aluminum monochloride 1 Σ 455 482 1.060 67 267
AlF Aluminum monofluoride 1 Σ 777 802 1.032 68 268
BeH beryllium monohydride 1 Σ 2066 2061 0.998 69 269
BeS beryllium sulfide 1 Σ 1012 998 0.986 70 270
SiH3 Silyl radical 1 A1 2195 2136 0.973 71 271
    2 A1 766 728 0.950 71 272
    3 E 2233 2185 0.978 71 273
    4 E 938 922 0.983 71 274
BH Boron monohydride 1 Σ 2350 2367 1.007 72 275
NH Imidogen 1 Σ 3298 3314 1.005 73 276
SiH Silylidyne 1 Σ 2022 2043 1.010 74 277
HPO HPO 1 A' 2085 2095 1.005 75 278
    2 A' 1223 1188 0.971 75 279
    3 A' 1004 986 0.982 75 280
SiH2 silicon dihydride 1 A1 2043 1996 0.977 76 281
    2 A1 1023 999 0.977 76 282
    3 B2 2043 1993 0.976 76 283
SO Sulfur monoxide 1 Σ 1153 1151 0.998 77 284
    1 Σ 1152 1069 0.928 77 285
HS Mercapto radical 1 Σ 2666 2696 1.011 78 286
PH phosphorus monohydride 1 Σ 2354 2415 1.026 79 287
AlH aluminum monohydride 1 Σ 1645 1682 1.023 80 288
HOF Hypofluorous acid 1 A' 3731 3537 0.948 81 289
    2 A' 1409 1393 0.988 81 290
    3 A' 983 886 0.902 81 291
HNO Nitrosyl hydride 1 A' 2846 2684 0.943 82 292
    2 A' 1667 1565 0.939 82 293
    3 A' 1566 1501 0.958 82 294
Li2 Lithium diatomic 1 Σg 346 351 1.017 83 295
HBS hydrogen boron sulfide 1 Σ 2838 2736 0.964 84 296
    2 Σ 1188 1172 0.987 84 297
SCl sulfur monochloride 1 Σ 560 577 1.031 85 298
SF Monosulfur monofluoride 1 Σ 824 838 1.017 86 299
PN Phosphorus mononitride 1 Σ 1404 1337 0.952 87 300
B2H6 Diborane 1 Ag 2619 2530 0.966 88 301
    2 Ag 2176 2088 0.959 88 302
    3 Ag 1206 1183 0.981 88 303
    4 Ag 801 790 0.987 88 304
    5 Au 851 833 0.979 88 305
    6 B1g 2692 2596 0.964 88 306
    7 B1g 942 915 0.972 88 307
    8 B1u 1992 1930 0.969 88 308
    9 B1u 992 973 0.981 88 309
    10 B2g 1859 1760 0.947 88 310
    11 B2g 894 860 0.962 88 311
    12 B2u 2707 2609 0.964 88 312
    13 B2u 956 949 0.992 88 313
    14 B2u 364 369 1.011 88 314
    15 B3g 1022 1020 0.998 88 315
    16 B3u 2606 2520 0.967 88 316
    17 B3u 1716 1603 0.934 88 317
    18 B3u 1199 1172 0.978 88 318
BCl boron monochloride 1 Σ 818 840 1.027 89 319
HBO Boron hydride oxide 1 Σ 2893 2850 0.985 90 320
    2 Σ 1869 1826 0.977 90 321
    3 Π 776 756 0.975 90 322
S2 Sulfur diatomic 1 Σg 713 726 1.017 91 323
Na2 Sodium diatomic 1 Σg 161 159 0.991 92 324

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