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Release 17bSeptember 2015
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
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
C6H6 Fulvene 1 A1 3560 3088 0.868 7 46
    2 A1 3531 3051 0.864 7 47
    3 A1 3444 3008 0.873 7 48
    4 A1 1792 1632 0.911 7 49
    5 A1 1653 1486 0.899 7 50
CO Carbon monoxide 1 Σ 2010 2170 1.080 8 51
H2 Hydrogen diatomic 1 Σg 5245 4401 0.839 9 52
CH Methylidyne 1 Σ 3577 3145 0.879 10 53
SO2 Sulfur dioxide 1 A1 1050 1151 1.097 11 54
    2 A1 443 518 1.169 11 55
    3 B2 2047 1362 0.665 11 56
LiH Lithium Hydride 1 Σ 1781 1405 0.789 12 57
HCl Hydrogen chloride 1 Σ 3213 2991 0.931 13 58
HF Hydrogen fluoride 1 Σ 4144 4138 0.999 14 59
NH3 Ammonia 1 A1 3539 3337 0.943 15 60
    2 A1 1460 950 0.651 15 61
    3 E 3814 3444 0.903 15 62
    4 E 1991 1627 0.817 15 63
N2 Nitrogen diatomic 1 Σg 1669 2359 1.413 16 64
H2O Water 1 A1 3798 3657 0.963 17 65
    2 A1 2076 1595 0.768 17 66
    3 B2 4057 3756 0.926 17 67
F2 Fluorine diatomic 1 Σg 1464 917 0.626 18 68
C3H6 Cyclopropane 14 E" 826 739 0.895 19 69
    13 E" 1340 1188 0.886 19 70
    12 E" 3613 3082 0.853 19 71
    11 E' 1030 866 0.841 19 72
    10 E' 1269 1029 0.811 19 73
    9 E' 1644 1438 0.875 19 74
    8 E' 3457 3025 0.875 19 75
    7 A2" 902 854 0.946 19 76
    6 A2" 3619 3103 0.857 19 77
    5 A2' 1244 1070 0.860 19 78
    4 A1" 1302 1126 0.865 19 79
    3 A1' 1335 1188 0.890 19 80
    2 A1' 1695 1479 0.872 19 81
    1 A1' 3473 3038 0.875 19 82
C6H6 Fulvene 30 B2 350 350 1.000 20 83
    29 B2 852 795 0.933 20 84
    28 B2 1035 952 0.920 20 85
    27 B2 1183 1077 0.910 20 86
    26 B2 1347 1232 0.914 20 87
    25 B2 1456 1314 0.902 20 88
    24 B2 1714 1550 0.905 20 89
    23 B2 3525 3075 0.872 20 90
    22 B2 3552 3104 0.874 20 91
    21 B2 3600     20 92
    20 B1 201     20 93
    19 B1 641 613 0.956 20 94
    18 B1 836 769 0.920 20 95
    17 B1 974 907 0.931 20 96
    16 B1 1014 926 0.913 20 97
    15 A2 524 494 0.943 20 98
    14 A2 769 666 0.866 20 99
    13 A2 858     20 100
    12 A2 999     20 101
    11 A1 701 641 0.914 20 102
    10 A1 948 894 0.943 20 103
    9 A1 1062 986 0.929 20 104
    8 A1 1182 1082 0.916 20 105
    7 A1 1486 1342 0.903 20 106
    6 A1 1586 1449 0.913 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