National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 MP2/cc-pCVTZ

Scale factor How many Source
Molecules Vibrations
0.953 ± 0.035 66 214 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2969 2782 0.937 1 1
    2 A1 1773 1746 0.985 1 2
    3 A1 1553 1500 0.966 1 3
    4 B1 1208 1167 0.966 1 4
    5 B2 3041 2843 0.935 1 5
    6 B2 1280 1249 0.976 1 6
CH4 Methane 1 A1 3077 2917 0.948 2 7
    2 E 1586 1534 0.967 2 8
    3 T2 3213 3019 0.940 2 9
    4 T2 1350 1306 0.967 2 10
C2H6 Ethane 1 A1g 3081 2896 0.940 3 11
    2 A1g 1430 1388 0.970 3 12
    3 A1g 1028 995 0.967 3 13
    4 A1u 315 289 0.916 3 14
    5 A2u 3083 2915 0.946 3 15
    6 A2u 1411 1370 0.971 3 16
    7 Eg 3156 2969 0.941 3 17
    8 Eg 1523 1468 0.964 3 18
    9 Eg 1230 1190 0.968 3 19
    10 Eu 3178 2974 0.936 3 20
    11 Eu 1523 1460 0.959 3 21
    12 Eu 827 822 0.994 3 22
C2H4 Ethylene 1 Ag 3196 3026 0.947 4 23
    2 Ag 1685 1623 0.963 4 24
    3 Ag 1385 1342 0.969 4 25
    4 Au 1077 1023 0.950 4 26
    5 B1u 3180 2989 0.940 4 27
    6 B1u 1485 1444 0.972 4 28
    7 B2g 960 940 0.979 4 29
    8 B2u 3295 3105 0.942 4 30
    9 B2u 828 826 0.997 4 31
    10 B3g 3269 3086 0.944 4 32
    11 B3g 1247 1217 0.976 4 33
    12 B3u 983 949 0.966 4 34
C2H2 Acetylene 1 Σg 3531 3374 0.956 5 35
    2 Σg 1978 1974 0.998 5 36
    3 Σu 3446 3289 0.955 5 37
    4 Πg 590 612 1.036 5 38
    5 Πu 753 730 0.970 5 39
CH3Cl Methyl chloride 1 A1 3114 2966 0.952 6 40
    2 A1 1397 1355 0.970 6 41
    3 A1 772 732 0.949 6 42
    4 E 3225 3042 0.943 6 43
    5 E 1506 1455 0.966 6 44
    6 E 1044 1015 0.972 6 45
HCN Hydrogen cyanide 1 Σ 3466 3312 0.956 7 46
    2 Σ 2031 2089 1.028 7 47
    3 Π 724 712 0.983 7 48
CS2 Carbon disulfide 1 Σg 679 658 0.970 8 49
    2 Σu 1627 1535 0.944 8 50
    3 Πu 405 397 0.981 8 51
C2H4O Ethylene oxide 1 A1 3157 3006 0.952 9 52
    2 A1 1556 1467 0.943 9 53
    3 A1 1313 1267 0.965 9 54
    4 A1 1156 1146 0.991 9 55
    5 A1 909 857 0.943 9 56
    6 A2 3247 3063 0.943 9 57
    7 A2 1184 1050 0.887 9 58
    8 A2 1058 1020 0.964 9 59
    9 B1 3261 3065 0.940 9 60
    10 B1 1179 1146 0.972 9 61
    11 B1 825 797 0.966 9 62
    12 B2 3150 3006 0.954 9 63
    13 B2 1522 1459 0.959 9 64
    14 B2 1160 1159 0.999 9 65
    15 B2 858 824 0.960 9 66
CO2 Carbon dioxide 1 Σg 1332 1333 1.000 10 67
    2 Σu 2421 2349 0.970 10 68
    3 Πu 660 667 1.010 10 69
CH2CCH2 allene 1 A1 3178 3015 0.949 11 70
    2 A1 1489 1443 0.969 11 71
    3 A1 1097 1073 0.978 11 72
    4 B1 896 865 0.965 11 73
    5 B2 3178 3007 0.946 11 74
    6 B2 2039 1957 0.960 11 75
    7 B2 1437 1398 0.973 11 76
    8 E 3270 3086 0.944 11 77
    9 E 1018 999 0.982 11 78
    10 E 862 841 0.976 11 79
    11 E 362 355 0.980 11 80
CO Carbon monoxide 1 Σ 2124 2170 1.022 12 81
H2CS Thioformaldehyde 1 A1 3110 2971 0.955 13 82
    2 A1 1507 1456 0.966 13 83
    3 A1 1103 1059 0.960 13 84
    4 B1 1026 990 0.965 13 85
    5 B2 3205 3025 0.944 13 86
    6 B2 1015 991 0.977 13 87
MgO magnesium oxide 1 Σ 1031 785 0.762 14 88
CN Cyano radical 1 Σ 2897 2069 0.714 15 89
CF2 Difluoromethylene 1 A1 1271 1225 0.964 16 90
    2 A1 681 667 0.979 16 91
    3 B2 1165 1114 0.957 16 92
HO2 Hydroperoxy radical 1 A' 3689 3436 0.931 17 93
    2 A' 1458 1392 0.955 17 94
    3 A' 1233 1098 0.890 17 95
OH Hydroxyl radical 1 Σ 3813 3738 0.980 18 96
CF Fluoromethylidyne 1 Σ 1343 1308 0.974 19 97
SO2 Sulfur dioxide 1 A1 1134 1151 1.016 20 98
    2 A1 506 518 1.022 20 99
    3 B2 1363 1362 0.999 20 100
LiCl lithium chloride 1 Σ 640 643 1.005 21 101
LiH Lithium Hydride 1 Σ 1424 1405 0.987 22 102
BF3 Borane, trifluoro- 1 A1' 896 888 0.991 23 103
    2 A2" 696 691 0.992 23 104
    3 E' 1483 1449 0.977 23 105
    4 E' 482 480 0.996 23 106
NaH sodium hydride 1 Σ 1176 1172 0.996 24 107
HCl Hydrogen chloride 1 Σ 3061 2991 0.977 25 108
NaCl Sodium Chloride 1 Σ 355 365 1.026 26 109
HF Hydrogen fluoride 1 Σ 4173 4138 0.992 27 110
H2SO4 Sulfuric acid 1 A 3799 3563 0.938 28 111
    2 A 1260 1216 0.965 28 112
    3 A 1163 1136 0.977 28 113
    4 A 847 831 0.981 28 114
    5 A 551 548 0.994 28 115
    6 A 448 422 0.942 28 116
    7 A 384 379 0.987 28 117
    8 A 252 224 0.889 28 118
    9 B 3794 3567 0.940 28 119
    10 B 1518 1452 0.957 28 120
    11 B 1180 1157 0.980 28 121
    12 B 902 882 0.978 28 122
    13 B 562 558 0.993 28 123
    14 B 503 506 1.005 28 124
    15 B 338 288 0.851 28 125
NaF sodium fluoride 1 Σ 554 536 0.968 29 126
MgH2 magnesium dihydride 2 Σu 1664 1572 0.945 30 127
    3 Πu 443 440 0.992 30 128
H2O2 Hydrogen peroxide 1 A 3814 3599 0.944 31 129
    2 A 1438 1402 0.975 31 130
    3 A 945 877 0.928 31 131
    4 A 373 371 0.996 31 132
    5 B 3813 3608 0.946 31 133
    6 B 1328 1266 0.953 31 134
N2 Nitrogen diatomic 1 Σg 2197 2359 1.074 32 135
H2O Water 1 A1 3851 3657 0.950 33 136
    2 A1 1651 1595 0.966 33 137
    3 B2 3970 3756 0.946 33 138
F2 Fluorine diatomic 1 Σg 1020 917 0.899 34 139
Cl2 Chlorine diatomic 1 Σg 581 560 0.963 35 140
H2S Hydrogen sulfide 1 A1 2786 2615 0.939 36 141
    2 A1 1216 1183 0.973 36 142
    3 B2 2805 2626 0.936 36 143
AlF3 Aluminum trifluoride 1 A1' 689 690 1.001 37 144
    2 A2" 300 297 0.990 37 145
    3 E' 956 935 0.978 37 146
    4 E' 243 263 1.080 37 147
AlH3 aluminum trihydride 1 A1' 1984 1900 0.958 38 148
    2 A2" 730 698 0.956 38 149
    3 E' 1984 1883 0.949 38 150
    4 E' 810 783 0.968 38 151
BeH2 beryllium dihydride 2 Σu 2277 2159 0.948 39 152
    3 Πu 725 698 0.963 39 153
LiF lithium fluoride 1 Σ 899 911 1.013 40 154
FNO Nitrosyl fluoride 1 A' 1868 1844 0.987 41 155
    2 A' 771 766 0.994 41 156
    3 A' 506 520 1.027 41 157
ClF Chlorine monofluoride 1 Σ 807 783 0.970 42 158
ClF3 Chlorine trifluoride 1 A1 790 752 0.952 43 159
    2 A1 550 529 0.962 43 160
    3 A1 337 328 0.973 43 161
    4 B1 341 328 0.962 43 162
    5 B2 758 702 0.926 43 163
    6 B2 446 442 0.991 43 164
HOCl hypochlorous acid 1 A' 3802 3609 0.949 44 165
    2 A' 1280 1239 0.967 44 166
    3 A' 771 724 0.939 44 167
PH3 Phosphine 1 A1 2481 2323 0.936 45 168
    2 A1 1025 992 0.968 45 169
    3 E 2493 2328 0.934 45 170
    4 E 1166 1118 0.959 45 171
SiH4 Silane 1 A1 2299 2187 0.951 46 172
    2 E 1006 975 0.969 46 173
    3 T2 2305 2191 0.950 46 174
    4 T2 953 914 0.959 46 175
N2O Nitrous oxide 1 Σ 2240 2282 1.019 47 176
    2 Σ 1296 1298 1.002 47 177
    3 Π 596 596 1.001 47 178
SiO Silicon monoxide 1 Σ 1200 1242 1.034 48 179
C2 Carbon diatomic 1 Σg 1882 1855 0.986 49 180
LiO lithium oxide 1 Σ 815 815 1.000 50 181
P2 Phosphorus diatomic 1 Σg 732 781 1.066 51 182
NaO sodium monoxide 1 Σ 494 492 0.996 52 183
BH3 boron trihydride 2 A2" 1175 1148 0.976 53 184
    3 E' 2745 2602 0.948 53 185
    4 E' 1241 1197 0.964 53 186
H2S2 Disulfane 1 A 2736 2556 0.934 54 187
    2 A 912 882 0.967 54 188
    3 A 540 515 0.953 54 189
    4 A 452 417 0.923 54 190
    5 B 2739 2559 0.934 54 191
    6 B 910 878 0.964 54 192
AlF Aluminum monofluoride 1 Σ 790 802 1.015 55 193
BeH beryllium monohydride 1 Σ 2108 2061 0.978 56 194
B2Cl4 Diboron tetrachloride 1 A1 1164 1122 0.964 57 195
    2 A1 412 401 0.973 57 196
    3 A1 174 176 1.013 57 197
    5 B2 749 728 0.973 57 198
    6 B2 295 289 0.981 57 199
    7 E 950 917 0.965 57 200
    8 E 503 512 1.017 57 201
    9 E 95 104 1.098 57 202
SiH3 Silyl radical 1 A1 2271 2136 0.941 58 203
    2 A1 804 728 0.905 58 204
    3 E 2304 2185 0.949 58 205
    4 E 965 922 0.956 58 206
SiH Silylidyne 1 Σ 2095 2043 0.975 59 207
SO Sulfur monoxide 1 Σ 1148 1151 1.002 60 208
SH Mercapto radical 1 Σ 2770 2696 0.974 61 209
NF nitrogen fluoride 1 Σ 1185 1141 0.963 62 210
Li2 Lithium diatomic 1 Σg 343 351 1.026 63 211
SF Monosulfur monofluoride 1 Σ 857 838 0.978 64 212
S2 Sulfur diatomic 1 Σg 719 726 1.009 65 213
Na2 Sodium diatomic 1 Σg 156 159 1.017 66 214

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.

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