National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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=FULL/cc-pCVTZ

Scale factor How many Source
Molecules Vibrations
0.951 ± 0.035 66 214 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2974 2782 0.936 1 1
    2 A1 1778 1746 0.982 1 2
    3 A1 1555 1500 0.964 1 3
    4 B1 1211 1167 0.964 1 4
    5 B2 3047 2843 0.933 1 5
    6 B2 1283 1249 0.974 1 6
CH4 Methane 1 A1 3082 2917 0.946 2 7
    2 E 1588 1534 0.966 2 8
    3 T2 3220 3019 0.938 2 9
    4 T2 1351 1306 0.967 2 10
C2H6 Ethane 1 A1g 3087 2954 0.957 3 11
    2 A1g 1433 1388 0.969 3 12
    3 A1g 1033 995 0.964 3 13
    4 A1u 316 289 0.913 3 14
    5 A2u 3089 2896 0.938 3 15
    6 A2u 1414 1379 0.976 3 16
    7 Eg 3162 2969 0.939 3 17
    8 Eg 1525 1468 0.963 3 18
    9 Eg 1232 1190 0.966 3 19
    10 Eu 3184 2985 0.938 3 20
    11 Eu 1525 1469 0.963 3 21
    12 Eu 830 822 0.991 3 22
C2H4 Ethylene 1 Ag 3202 3026 0.945 4 23
    2 Ag 1689 1623 0.961 4 24
    3 Ag 1387 1342 0.967 4 25
    4 Au 1079 1023 0.948 4 26
    5 B1u 3185 2989 0.938 4 27
    6 B1u 1487 1444 0.971 4 28
    7 B2g 964 940 0.974 4 29
    8 B2u 3301 3105 0.941 4 30
    9 B2u 831 826 0.994 4 31
    10 B3g 3275 3086 0.942 4 32
    11 B3g 1249 1217 0.974 4 33
    12 B3u 985 949 0.964 4 34
C2H2 Acetylene 1 Σg 3537 3374 0.954 5 35
    2 Σg 1985 1974 0.995 5 36
    3 Σu 3450 3289 0.953 5 37
    4 Πg 596 612 1.026 5 38
    5 Πu 754 730 0.969 5 39
CH3Cl Methyl chloride 1 A1 3120 2966 0.951 6 40
    2 A1 1399 1355 0.968 6 41
    3 A1 775 732 0.945 6 42
    4 E 3231 3042 0.941 6 43
    5 E 1507 1455 0.965 6 44
    6 E 1046 1015 0.970 6 45
HCN Hydrogen cyanide 1 Σ 3471 3312 0.954 7 46
    2 Σ 2041 2089 1.024 7 47
    3 Π 726 712 0.981 7 48
CS2 Carbon disulfide 1 Σg 681 658 0.966 8 49
    2 Σu 1633 1535 0.940 8 50
    3 Πu 407 397 0.975 8 51
C2H4O Ethylene oxide 1 A1 3163 3006 0.950 9 52
    2 A1 1559 1467 0.941 9 53
    3 A1 1317 1267 0.962 9 54
    4 A1 1158 1146 0.989 9 55
    5 A1 912 857 0.940 9 56
    6 A2 3253 3063 0.942 9 57
    7 A2 1187 1050 0.885 9 58
    8 A2 1061 1020 0.961 9 59
    9 B1 3267 3065 0.938 9 60
    10 B1 1182 1146 0.969 9 61
    11 B1 828 797 0.962 9 62
    12 B2 3156 3006 0.953 9 63
    13 B2 1524 1459 0.957 9 64
    14 B2 1162 1159 0.997 9 65
    15 B2 863 824 0.955 9 66
CO2 Carbon dioxide 1 Σg 1337 1333 0.997 10 67
    2 Σu 2428 2349 0.968 10 68
    3 Πu 662 667 1.008 10 69
CH2CCH2 allene 1 A1 3184 3015 0.947 11 70
    2 A1 1492 1443 0.967 11 71
    3 A1 1101 1073 0.975 11 72
    4 B1 898 865 0.963 11 73
    5 B2 3184 3007 0.945 11 74
    6 B2 2046 1957 0.956 11 75
    7 B2 1439 1398 0.972 11 76
    8 E 3276 3086 0.942 11 77
    9 E 1019 999 0.980 11 78
    10 E 865 841 0.973 11 79
    11 E 364 355 0.974 11 80
CO Carbon monoxide 1 Σ 2132 2170 1.018 12 81
H2CS Thioformaldehyde 1 A1 3115 2971 0.954 13 82
    2 A1 1509 1456 0.965 13 83
    3 A1 1107 1059 0.957 13 84
    4 B1 1029 990 0.962 13 85
    5 B2 3210 3025 0.942 13 86
    6 B2 1017 991 0.975 13 87
MgO magnesium oxide 1 Σ 1017 785 0.772 14 88
CN Cyano radical 1 Σ 2900 2069 0.713 15 89
CF2 Difluoromethylene 1 A1 1275 1225 0.961 16 90
    2 A1 684 667 0.975 16 91
    3 B2 1169 1114 0.953 16 92
HO2 Hydroperoxy radical 1 A' 3694 3436 0.930 17 93
    2 A' 1460 1392 0.954 17 94
    3 A' 1236 1098 0.888 17 95
OH Hydroxyl radical 1 Σ 3818 3738 0.979 18 96
SO2 Sulfur dioxide 1 A1 1137 1151 1.013 19 97
    2 A1 507 518 1.020 19 98
    3 B2 1367 1362 0.996 19 99
LiCl lithium chloride 1 Σ 646 643 0.996 20 100
LiH Lithium Hydride 1 Σ 1430 1405 0.983 21 101
BF3 Borane, trifluoro- 1 A1' 899 888 0.988 22 102
    2 A2" 699 691 0.989 22 103
    3 E' 1487 1449 0.974 22 104
    4 E' 484 480 0.993 22 105
NaH sodium hydride 1 Σ 1195 1172 0.981 23 106
HCl Hydrogen chloride 1 Σ 3066 2991 0.975 24 107
NaCl Sodium Chloride 1 Σ 361 365 1.010 25 108
HF Hydrogen fluoride 1 Σ 4177 4138 0.991 26 109
H2SO4 Sulfuric acid 1 A 3815 3563 0.934 27 110
    2 A 1262 1216 0.964 27 111
    3 A 1164 1136 0.976 27 112
    4 A 851 831 0.977 27 113
    5 A 553 548 0.990 27 114
    6 A 449 422 0.940 27 115
    7 A 385 379 0.984 27 116
    8 A 249 224 0.898 27 117
    9 B 3811 3567 0.936 27 118
    10 B 1521 1452 0.955 27 119
    11 B 1182 1157 0.978 27 120
    12 B 906 882 0.973 27 121
    13 B 564 558 0.990 27 122
    14 B 505 506 1.002 27 123
    15 B 340 288 0.845 27 124
NaF sodium fluoride 1 Σ 543 536 0.986 28 125
MgH2 magnesium dihydride 2 Σu 1686 1572 0.932 29 126
    3 Πu 466 440 0.944 29 127
H2O2 Hydrogen peroxide 1 A 3820 3599 0.942 30 128
    2 A 1440 1402 0.973 30 129
    3 A 947 877 0.926 30 130
    4 A 373 371 0.995 30 131
    5 B 3819 3608 0.945 30 132
    6 B 1330 1266 0.952 30 133
N2 Nitrogen diatomic 1 Σg 2207 2359 1.068 31 134
H2O Water 1 A1 3857 3657 0.948 32 135
    2 A1 1650 1595 0.966 32 136
    3 B2 3976 3756 0.945 32 137
F2 Fluorine diatomic 1 Σg 1021 917 0.898 33 138
Cl2 Chlorine diatomic 1 Σg 583 560 0.960 34 139
H2S Hydrogen sulfide 1 A1 2792 2615 0.937 35 140
    2 A1 1216 1183 0.973 35 141
    3 B2 2812 2626 0.934 35 142
AlF3 Aluminum trifluoride 1 A1' 693 690 0.995 36 143
    2 A2" 301 297 0.985 36 144
    3 E' 961 935 0.973 36 145
    4 E' 245 263 1.073 36 146
AlH3 aluminum trihydride 1 A1' 1990 1900 0.955 37 147
    2 A2" 733 698 0.952 37 148
    3 E' 1991 1883 0.946 37 149
    4 E' 813 783 0.964 37 150
BeH2 beryllium dihydride 2 Σu 2283 2159 0.946 38 151
    3 Πu 726 698 0.961 38 152
LiF lithium fluoride 1 Σ 903 911 1.009 39 153
FNO Nitrosyl fluoride 1 A' 1874 1844 0.984 40 154
    2 A' 772 766 0.992 40 155
    3 A' 507 520 1.025 40 156
ClF Chlorine monofluoride 1 Σ 809 783 0.969 41 157
ClF3 Chlorine trifluoride 1 A1 791 752 0.950 42 158
    2 A1 550 529 0.961 42 159
    3 A1 337 328 0.972 42 160
    4 B1 341 328 0.961 42 161
    5 B2 758 702 0.926 42 162
    6 B2 446 442 0.990 42 163
HOCl hypochlorous acid 1 A' 3818 3609 0.945 43 164
    2 A' 1283 1239 0.965 43 165
    3 A' 773 724 0.937 43 166
PH3 Phosphine 1 A1 2486 2323 0.934 44 167
    2 A1 1025 992 0.968 44 168
    3 E 2500 2328 0.931 44 169
    4 E 1167 1118 0.958 44 170
SiH4 Silane 1 A1 2306 2187 0.949 45 171
    2 E 1010 975 0.966 45 172
    3 T2 2314 2191 0.947 45 173
    4 T2 954 914 0.958 45 174
N2O Nitrous oxide 1 Σ 2249 2282 1.015 46 175
    2 Σ 1302 1298 0.997 46 176
    3 Π 599 596 0.996 46 177
SiO Silicon monoxide 1 Σ 1204 1242 1.031 47 178
C2 Carbon diatomic 1 Σg 1889 1855 0.982 48 179
LiO lithium oxide 1 Σ 820 815 0.994 49 180
P2 Phosphorus diatomic 1 Σg 737 781 1.059 50 181
NaO sodium monoxide 1 Σ 499 492 0.987 51 182
BH3 boron trihydride 2 A2" 1177 1148 0.975 52 183
    3 E' 2752 2602 0.945 52 184
    4 E' 1243 1197 0.963 52 185
H2S2 Disulfane 1 A 2742 2556 0.932 53 186
    2 A 914 882 0.965 53 187
    3 A 542 515 0.950 53 188
    4 A 452 417 0.924 53 189
    5 B 2745 2559 0.932 53 190
    6 B 911 878 0.964 53 191
AlF Aluminum monofluoride 1 Σ 789 802 1.017 54 192
BeH beryllium monohydride 1 Σ 2114 2061 0.975 55 193
B2Cl4 Diboron tetrachloride 1 A1 1182 1122 0.950 56 194
    2 A1 416 401 0.964 56 195
    3 A1 175 176 1.003 56 196
    5 B2 755 728 0.964 56 197
    6 B2 297 289 0.973 56 198
    7 E 957 917 0.958 56 199
    8 E 507 512 1.010 56 200
    9 E 95 104 1.097 56 201
SiH3 Silyl radical 1 A1 2279 2136 0.937 57 202
    2 A1 802 728 0.908 57 203
    3 E 2313 2185 0.945 57 204
    4 E 967 922 0.953 57 205
SiH Silylidyne 1 Σ 2094 2043 0.975 58 206
SO Sulfur monoxide 1 Σ 1151 1151 1.000 59 207
HS Mercapto radical 1 Σ 2775 2696 0.972 60 208
NF nitrogen fluoride 1 Σ 1189 1141 0.960 61 209
Li2 Lithium diatomic 1 Σg 347 351 1.013 62 210
SF Monosulfur monofluoride 1 Σ 857 838 0.977 63 211
S2 Sulfur diatomic 1 Σg 722 726 1.005 64 212
Na2 Sodium diatomic 1 Σg 165 159 0.962 65 213

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