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

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