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