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 CCSD(T)/3-21G

Scale factor How many Source
Molecules Vibrations
0.991 ± 0.114 48 163 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2912 2782 0.955 1 1
    2 A1 1693 1746 1.031 1 2
    3 A1 1524 1500 0.984 1 3
    4 B1 1178 1167 0.990 1 4
    5 B2 2968 2843 0.958 1 5
    6 B2 1282 1249 0.974 1 6
CH4 Methane 1 A1 3012 2917 0.968 2 7
    2 E 1634 1534 0.939 2 8
    3 T2 3111 3019 0.970 2 9
    4 T2 1429 1306 0.914 2 10
C2H6 Ethane 1 A1g 3016 2896 0.960 3 11
    2 A1g 1471 1388 0.944 3 12
    3 A1g 948 995 1.050 3 13
    4 A1u 311 289 0.930 3 14
    5 A2u 3015 2915 0.967 3 15
    6 A2u 1476 1370 0.928 3 16
    7 Eg 3066 2969 0.968 3 17
    8 Eg 1577 1468 0.931 3 18
    9 Eg 1270 1190 0.937 3 19
    10 Eu 3089 2974 0.963 3 20
    11 Eu 1580 1460 0.924 3 21
    12 Eu 857 822 0.959 3 22
C2H4 Ethylene 1 Ag 3118 3026 0.971 4 23
    2 Ag 1665 1623 0.975 4 24
    3 Ag 1398 1342 0.960 4 25
    4 Au 1042 1023 0.982 4 26
    5 B1u 3098 2989 0.965 4 27
    6 B1u 1542 1444 0.936 4 28
    7 B2g 942 940 0.998 4 29
    8 B2u 3196 3105 0.971 4 30
    9 B2u 876 826 0.943 4 31
    10 B3g 3167 3086 0.974 4 32
    11 B3g 1280 1217 0.951 4 33
    12 B3u 967 949 0.982 4 34
C2H2 Acetylene 1 Σg 3464 3374 0.974 5 35
    2 Σu 3362 1974 0.587 5 36
    3 Σg 1987 3289 1.655 5 37
    4 Πu 718 612 0.852 5 38
    5 Πg 483 730 1.510 5 39
CH3Cl Methyl chloride 1 A1 3086 2966 0.961 6 40
    2 A1 1386 1355 0.978 6 41
    3 A1 611 732 1.198 6 42
    4 E 3198 3042 0.951 6 43
    5 E 1541 1455 0.944 6 44
    6 E 1002 1015 1.013 6 45
HCN Hydrogen cyanide 1 Σ 3435 3312 0.964 7 46
    2 Σ 2059 2089 1.014 7 47
    3 Π 818 712 0.870 7 48
CS2 Carbon disulfide 1 Σu 1425 658 0.462 8 49
    2 Σg 587 1535 2.615 8 50
    3 Πu 370 397 1.074 8 51
C3H6 Cyclopropane 1 A1' 3144 3038 0.966 9 52
    2 A1' 1552 1479 0.953 9 53
    3 A1' 1115 1188 1.065 9 54
    4 A1" 1186 1126 0.949 9 55
    5 A2' 1145 1070 0.934 9 56
    6 A2" 3235 3103 0.959 9 57
    7 A2" 862 854 0.990 9 58
    8 E' 3133 3025 0.966 9 59
    9 E' 1530 1438 0.940 9 60
    10 E' 1122 1029 0.917 9 61
    11 E' 826 866 1.048 9 62
    12 E" 3213 3082 0.959 9 63
    13 E" 1233 1188 0.963 9 64
    14 E" 775 739 0.953 9 65
CH2CHCH3 Propene 1 A' 3179 3090 0.972 10 66
    2 A' 3108 3013 0.969 10 67
    3 A' 3097 2991 0.966 10 68
    4 A' 3072 2954 0.962 10 69
    5 A' 3003 2871 0.956 10 70
    6 A' 1673 1650 0.986 10 71
    7 A' 1570 1470 0.936 10 72
    8 A' 1501 1420 0.946 10 73
    9 A' 1468 1378 0.939 10 74
    10 A' 1357 1297 0.955 10 75
    11 A' 1212 1171 0.966 10 76
    12 A' 992 963 0.971 10 77
    13 A' 887 920 1.038 10 78
    14 A' 435 428 0.984 10 79
    15 A" 3056 2954 0.967 10 80
    16 A" 1558 1443 0.926 10 81
    17 A" 1110 1045 0.942 10 82
    18 A" 1012 991 0.980 10 83
    19 A" 928 912 0.983 10 84
    20 A" 579 578 0.999 10 85
    21 A" 181 174 0.959 10 86
CO2 Carbon dioxide 1 Σg 1239 1333 1.076 11 87
    2 Σu 2262 2349 1.038 11 88
    3 Πu 547 667 1.218 11 89
OCS Carbonyl sulfide 1 Σ 1984 2062 1.039 12 90
    2 Σ 762 859 1.127 12 91
    3 Π 501 520 1.038 12 92
ClCN chlorocyanogen 1 Σ 2193 2216 1.010 13 93
    2 Σ 615 744 1.211 13 94
    3 Π 424 378 0.892 13 95
CO Carbon monoxide 1 Σ 1995 2170 1.088 14 96
MgO magnesium oxide 1 Σ 670 785 1.171 15 97
H2 Hydrogen diatomic 1 Σg 4383 4401 1.004 16 98
CS carbon monosulfide 1 Σ 1077 1285 1.194 17 99
SO2 Sulfur dioxide 1 A1 816 1151 1.411 18 100
    2 A1 399 518 1.298 18 101
    3 B2 933 1362 1.460 18 102
LiH Lithium Hydride 1 Σ 1305 1405 1.077 19 103
BF3 Borane, trifluoro- 1 A1' 903 888 0.983 20 104
    2 A2" 659 691 1.048 20 105
    3 E' 1577 1449 0.919 20 106
    4 E' 481 480 0.998 20 107
NaH sodium hydride 1 Σ 1039 1172 1.128 21 108
HCl Hydrogen chloride 1 Σ 2573 2991 1.162 22 109
HF Hydrogen fluoride 1 Σ 3661 4138 1.130 23 110
NaF sodium fluoride 1 Σ 579 536 0.926 24 111
N2 Nitrogen diatomic 1 Σg 2138 2359 1.103 25 112
H2O Water 1 A1 3411 3657 1.072 26 113
    2 A1 1720 1595 0.927 26 114
    3 B2 3559 3756 1.055 26 115
F2 Fluorine diatomic 1 Σg 911 917 1.006 27 116
Cl2 Chlorine diatomic 1 Σg 398 560 1.406 28 117
H2S Hydrogen sulfide 1 A1 2371 2615 1.103 29 118
    2 A1 1199 1183 0.987 29 119
    3 B2 2397 2626 1.096 29 120
AlF3 Aluminum trifluoride 1 A1' 720 690 0.958 30 121
    2 A2" 276 297 1.077 30 122
    3 E' 1034 935 0.904 30 123
    4 E' 276 263 0.951 30 124
LiF lithium fluoride 1 Σ 1052 911 0.866 31 125
ClF Chlorine monofluoride 1 Σ 623 783 1.257 32 126
HOCl hypochlorous acid 1 A' 3309 3609 1.091 33 127
    2 A' 1221 1239 1.015 33 128
    3 A' 595 724 1.217 33 129
SiO Silicon monoxide 1 Σ 1115 1242 1.114 34 130
MgS magnesium sulfide 1 Σ 475 529 1.114 35 131
C2 Carbon diatomic 1 Σg 1863 1855 0.996 36 132
P2 Phosphorus diatomic 1 Σg 612 781 1.276 37 133
SiS silicon monosulfide 1 Σ 613 750 1.224 38 134
AlF Aluminum monofluoride 1 Σ 843 802 0.951 39 135
BeS beryllium sulfide 1 Σ 933 998 1.070 40 136
BH Boron monohydride 1 Σ 2218 2367 1.067 41 137
AlH aluminum monohydride 1 Σ 1549 1682 1.086 42 138
HOF Hypofluorous acid 1 A' 3310 3537 1.069 43 139
    2 A' 1273 1393 1.094 43 140
    3 A' 898 886 0.987 43 141
Li2 Lithium diatomic 1 Σg 340 351 1.033 44 142
PN Phosphorus mononitride 1 Σ 1153 1337 1.160 45 143
B2H6 Diborane 1 Ag 2624 2524 0.962 46 144
    2 Ag 2164 2104 0.972 46 145
    3 Ag 1208 1180 0.977 46 146
    4 Ag 802 794 0.990 46 147
    5 Au 867 833 0.961 46 148
    6 B1g 2715 2591 0.954 46 149
    7 B1g 913 915 1.003 46 150
    8 B1u 1928 1915 0.993 46 151
    9 B1u 971 973 1.002 46 152
    10 B2g 1867 1768 0.947 46 153
    11 B2g 794 850 1.070 46 154
    12 B2u 2724 2612 0.959 46 155
    13 B2u 1013 950 0.938 46 156
    14 B2u 405 368 0.908 46 157
    15 B3g 1085 1012 0.932 46 158
    16 B3u 2613 2525 0.966 46 159
    17 B3u 1760 1602 0.910 46 160
    18 B3u 1208 1177 0.974 46 161
BCl boron monochloride 1 Σ 627 840 1.340 47 162
Na2 Sodium diatomic 1 Σg 145 159 1.096 48 163

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.

70
60
50
40
30
20
10
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