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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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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
CO Carbon monoxide 1 Σ 2010 2170 1.080 5 28
H2 Hydrogen diatomic 1 Σg 5245 4401 0.839 6 29
CH Methylidyne 1 Σ 3577 3145 0.879 7 30
SO2 Sulfur dioxide 1 A1 1050 1151 1.097 8 31
    2 A1 443 518 1.169 8 32
    3 B2 2047 1362 0.665 8 33
HCl Hydrogen chloride 1 Σ 3213 2991 0.931 9 34
NH3 Ammonia 1 A1 3539 3337 0.943 10 35
    2 A1 1460 950 0.651 10 36
    3 E 3814 3444 0.903 10 37
    4 E 1991 1627 0.817 10 38
N2 Nitrogen diatomic 1 Σg 1669 2359 1.413 11 39
H2O Water 1 A1 3798 3657 0.963 12 40
    2 A1 2076 1595 0.768 12 41
    3 B2 4057 3756 0.926 12 42
F2 Fluorine diatomic 1 Σg 1464 917 0.626 13 43
CO2 Carbon dioxide 3 Πu 478 667 1.395 14 44
    2 Σu 2598 2349 0.904 14 45
    1 Σg 1276 1333 1.045 14 46
C3H6 Cyclopropane 14 E" 826 739 0.895 15 47
    13 E" 1340 1188 0.886 15 48
    12 E" 3613 3082 0.853 15 49
    11 E' 1030 866 0.841 15 50
    10 E' 1269 1029 0.811 15 51
    9 E' 1644 1438 0.875 15 52
    8 E' 3457 3025 0.875 15 53
    7 A2" 902 854 0.946 15 54
    6 A2" 3619 3103 0.857 15 55
    5 A2' 1244 1070 0.860 15 56
    4 A1" 1302 1126 0.865 15 57
    3 A1' 1335 1188 0.890 15 58
    2 A1' 1695 1479 0.872 15 59
    1 A1' 3473 3038 0.875 15 60
HF Hydrogen fluoride 1 Σ 4144 4138 0.999 16 61
C3H2N2 Malononitrile 15 B2 353 366 1.036 17 62
    14 B2 997 982 0.985 17 63
    13 B2 1460 1318 0.903 17 64
    12 B2 2110 2275 1.078 17 65
    11 B1 324 337 1.040 17 66
    10 B1 1038 933 0.899 17 67
    9 B1 3497 2968 0.849 17 68
    8 A2 343 367 1.069 17 69
    7 A2 1347 1220 0.906 17 70
    6 A1 141 167 1.182 17 71
    5 A1 577 582 1.009 17 72
    4 A1 918 890 0.969 17 73
    3 A1 1648 1395 0.847 17 74
    2 A1 2103 2275 1.082 17 75
    1 A1 3393 2935 0.865 17 76
LiH Lithium Hydride 1 Σ 1781 1405 0.789 18 77
C6H6 Fulvene 30 B2 350 350 1.000 19 78
    29 B2 852 795 0.933 19 79
    28 B2 1035 952 0.920 19 80
    27 B2 1183 1077 0.910 19 81
    26 B2 1347 1232 0.914 19 82
    25 B2 1456 1314 0.902 19 83
    24 B2 1714 1550 0.905 19 84
    23 B2 3525 3075 0.872 19 85
    22 B2 3552 3104 0.874 19 86
    21 B2 3600     19 87
    20 B1 201     19 88
    19 B1 641 613 0.956 19 89
    18 B1 836 769 0.920 19 90
    17 B1 974 907 0.931 19 91
    16 B1 1014 926 0.913 19 92
    15 A2 524 494 0.943 19 93
    14 A2 769 666 0.866 19 94
    13 A2 858     19 95
    12 A2 999     19 96
    11 A1 701 641 0.914 19 97
    10 A1 948 894 0.943 19 98
    9 A1 1062 986 0.929 19 99
    8 A1 1182 1082 0.916 19 100
    7 A1 1486 1342 0.903 19 101
    6 A1 1586 1449 0.913 19 102
    5 A1 1653 1486 0.899 19 103
    4 A1 1792 1632 0.911 19 104
    3 A1 3444 3008 0.873 19 105
    2 A1 3531 3051 0.864 19 106
    1 A1 3560 3088 0.868 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