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=FULL/STO-3G

Scale factor How many Source
Molecules Vibrations
0.889 ± 0.073 19 103 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH4 Methane 1 A1 3344 2917 0.872 1 1
    2 E 1810 1534 0.848 1 2
    3 T2 3602 3019 0.838 1 3
    4 T2 1577 1306 0.828 1 4
C2H4 Ethylene 1 Ag 3481 3026 0.869 2 5
    2 Ag 1810 1623 0.897 2 6
    3 Ag 1485 1342 0.904 2 7
    4 Au 1188 1023 0.861 2 8
    5 B1u 3451 2989 0.866 2 9
    6 B1u 1633 1444 0.884 2 10
    7 B2g 1000 940 0.939 2 11
    8 B2u 3625 3105 0.857 2 12
    9 B2u 880 826 0.938 2 13
    10 B3g 3612 3086 0.854 2 14
    11 B3g 1356 1217 0.898 2 15
    12 B3u 1039 949 0.913 2 16
CO2 Carbon dioxide 1 Σg 1276 1333 1.045 3 17
    2 Σu 2598 2349 0.904 3 18
    3 Πu 478 667 1.395 3 19
CO Carbon monoxide 1 Σ 2010 2170 1.080 4 20
H2 Hydrogen diatomic 1 Σg 5245 4401 0.839 5 21
CH Methylidyne 1 Σ 3577 3145 0.879 6 22
SO2 Sulfur dioxide 1 A1 1050 1151 1.097 7 23
    2 A1 443 518 1.169 7 24
    3 B2 2047 1362 0.665 7 25
LiH Lithium Hydride 1 Σ 1781 1405 0.789 8 26
HCl Hydrogen chloride 1 Σ 3213 2991 0.931 9 27
HF Hydrogen fluoride 1 Σ 4144 4138 0.999 10 28
N2 Nitrogen diatomic 1 Σg 1669 2359 1.413 11 29
H2O Water 1 A1 3798 3657 0.963 12 30
    2 A1 2076 1595 0.768 12 31
    3 B2 4057 3756 0.926 12 32
F2 Fluorine diatomic 1 Σg 1464 917 0.626 13 33
C6H6 Fulvene 30 B2 350 350 1.000 14 34
    29 B2 852 795 0.933 14 35
    28 B2 1035 952 0.920 14 36
    27 B2 1183 1077 0.910 14 37
    26 B2 1347 1232 0.914 14 38
    25 B2 1456 1314 0.902 14 39
    24 B2 1714 1550 0.905 14 40
    23 B2 3525 3075 0.872 14 41
    22 B2 3552 3104 0.874 14 42
    21 B2 3600     14 43
    20 B1 201     14 44
    19 B1 641 613 0.956 14 45
    18 B1 836 769 0.920 14 46
    17 B1 974 907 0.931 14 47
    16 B1 1014 926 0.913 14 48
    15 A2 524 494 0.943 14 49
    14 A2 769 666 0.866 14 50
    13 A2 858     14 51
    12 A2 999     14 52
    11 A1 701 641 0.914 14 53
    10 A1 948 894 0.943 14 54
    9 A1 1062 986 0.929 14 55
    8 A1 1182 1082 0.916 14 56
    7 A1 1486 1342 0.903 14 57
    6 A1 1586 1449 0.913 14 58
    5 A1 1653 1486 0.899 14 59
    4 A1 1792 1632 0.911 14 60
    3 A1 3444 3008 0.873 14 61
    2 A1 3531 3051 0.864 14 62
    1 A1 3560 3088 0.868 14 63
C3H6 Cyclopropane 14 E" 826 739 0.895 15 64
    13 E" 1340 1188 0.886 15 65
    12 E" 3613 3082 0.853 15 66
    11 E' 1030 866 0.841 15 67
    10 E' 1269 1029 0.811 15 68
    9 E' 1644 1438 0.875 15 69
    8 E' 3457 3025 0.875 15 70
    7 A2" 902 854 0.946 15 71
    6 A2" 3619 3103 0.857 15 72
    5 A2' 1244 1070 0.860 15 73
    4 A1" 1302 1126 0.865 15 74
    3 A1' 1335 1188 0.890 15 75
    2 A1' 1695 1479 0.872 15 76
    1 A1' 3473 3038 0.875 15 77
C2H2 Acetylene 4 Πg 715 612 0.856 16 78
    3 Σu 3677 3289 0.894 16 79
    2 Σg 2091 1974 0.944 16 80
    1 Σg 3791 3374 0.890 16 81
H2CO Formaldehyde 6 B2 1297 1249 0.963 17 82
    5 B2 3400 2843 0.836 17 83
    4 B1 1130 1167 1.033 17 84
    3 A1 1607 1500 0.933 17 85
    2 A1 1800 1746 0.970 17 86
    1 A1 3267 2782 0.852 17 87
NH3 Ammonia 4 E 1991 1627 0.817 18 88
    3 E 3814 3444 0.903 18 89
    2 A1 1460 950 0.651 18 90
    1 A1 3539 3337 0.943 18 91
C3H2N2 Malononitrile 15 B2 353 366 1.036 19 92
    14 B2 997 982 0.985 19 93
    13 B2 1460 1318 0.903 19 94
    12 B2 2110 2275 1.078 19 95
    11 B1 324 337 1.040 19 96
    10 B1 1038 933 0.899 19 97
    9 B1 3497 2968 0.849 19 98
    8 A2 343 367 1.069 19 99
    7 A2 1347 1220 0.906 19 100
    6 A1 141 167 1.182 19 101
    5 A1 577 582 1.009 19 102
    4 A1 918 890 0.969 19 103
    3 A1 1648 1395 0.847 19 104
    2 A1 2103 2275 1.082 19 105
    1 A1 3393 2935 0.865 19 106
C2H2 Acetylene 5 Πu 837 730 0.872 20 107

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.

35
30
25
20
15
10
5
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