National Institute of Standards and Technology
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 CCSD(T)=FULL/6-31G*

Scale factor How many Source
Molecules Vibrations
0.971 ± 0.031 30 95 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2956 2782 0.941 1 1
    2 A1 1795 1746 0.973 1 2
    3 A1 1566 1500 0.958 1 3
    4 B1 1185 1167 0.985 1 4
    5 B2 3021 2843 0.941 1 5
    6 B2 1285 1249 0.972 1 6
HCOOH Formic acid 1 A' 3661 3570 0.975 2 7
    2 A' 3113 2943 0.945 2 8
    3 A' 1846 1770 0.959 2 9
    4 A' 1432 1387 0.968 2 10
    5 A' 1344 1229 0.915 2 11
    6 A' 1153 1105 0.958 2 12
    7 A' 626 625 0.998 2 13
    8 A" 1054 1033 0.980 2 14
    9 A" 701 638 0.911 2 15
CH4 Methane 1 A1 3246 2917 0.899 3 16
    2 E 1756 1534 0.874 3 17
    3 T2 3480 3019 0.868 3 18
    4 T2 1537 1306 0.850 3 19
C2H6 Ethane 1 A1g 3055 2896 0.948 4 20
    2 A1g 1476 1388 0.940 4 21
    3 A1g 1034 995 0.962 4 22
    4 A1u 322 289 0.898 4 23
    5 A2u 3054 2915 0.955 4 24
    6 A2u 1449 1370 0.946 4 25
    7 Eg 3116 2969 0.953 4 26
    8 Eg 1546 1468 0.950 4 27
    9 Eg 1256 1190 0.948 4 28
    10 Eu 3138 2974 0.948 4 29
    11 Eu 1551 1460 0.941 4 30
    12 Eu 839 822 0.980 4 31
C2H2 Acetylene 1 Σg 3520 3374 0.959 5 32
    2 Σg 2024 1974 0.976 5 33
    3 Σu 3425 3289 0.960 5 34
    4 Πg 358 612 1.708 5 35
    5 Πu 735 730 0.993 5 36
HCN Hydrogen cyanide 1 Σ 3466 3312 0.955 6 37
    2 Σ 2130 2089 0.981 6 38
    3 Π 714 712 0.998 6 39
CS2 Carbon disulfide 1 Σg 673 658 0.977 7 40
    2 Σu 1571 1535 0.977 7 41
    3 Πu 397 397 1.000 7 42
CO2 Carbon dioxide 1 Σg 1349 1333 0.989 8 43
    2 Σu 2417 2349 0.972 8 44
    3 Πu 645 667 1.035 8 45
ClCN chlorocyanogen 1 Σ 2264 2216 0.979 9 46
    2 Σ 741 744 1.004 9 47
    3 Π 355 378 1.065 9 48
CO Carbon monoxide 1 Σ 2159 2170 1.005 10 49
H2CS Thioformaldehyde 1 A1 3111 2971 0.955 11 50
    2 A1 1544 1456 0.943 11 51
    3 A1 1071 1059 0.989 11 52
    4 B1 1009 990 0.981 11 53
    5 B2 3200 3025 0.945 11 54
    6 B2 1036 991 0.957 11 55
MgO magnesium oxide 1 Σ 747 785 1.051 12 56
CN Cyano radical 1 Σ 2120 2069 0.976 13 57
CH Methylidyne 1 Σ 3174 3145 0.991 14 58
OH Hydroxyl radical 1 Σ 3630 3738 1.030 15 59
SO2 Sulfur dioxide 1 A1 1111 1151 1.036 16 60
    2 A1 499 518 1.038 16 61
    3 B2 1324 1362 1.028 16 62
LiH Lithium Hydride 1 Σ 1332 1405 1.055 17 63
BF3 Borane, trifluoro- 1 A1' 892 888 0.995 18 64
    2 A2" 701 691 0.985 18 65
    3 E' 1505 1449 0.963 18 66
    4 E' 483 480 0.994 18 67
HCl Hydrogen chloride 1 Σ 2962 2991 1.010 19 68
HF Hydrogen fluoride 1 Σ 4006 4138 1.033 20 69
NH3 Ammonia 1 A1 3435 3337 0.972 21 70
    2 A1 1180 950 0.805 21 71
    3 E 3576 3444 0.963 21 72
    4 E 1747 1627 0.932 21 73
MgH2 magnesium dihydride 2 Σu 1583 1572 0.993 22 74
    3 Πu 442 440 0.996 22 75
H2O2 Hydrogen peroxide 1 A 3698 3599 0.973 23 76
    2 A 1455 1402 0.964 23 77
    3 A 879 877 0.998 23 78
    4 A 326 371 1.137 23 79
    5 B 3701 3608 0.975 23 80
    6 B 1311 1266 0.965 23 81
N2 Nitrogen diatomic 1 Σg 2345 2359 1.006 24 82
H2O Water 1 A1 3726 3657 0.981 25 83
    2 A1 1742 1595 0.916 25 84
    3 B2 3856 3756 0.974 25 85
F2 Fluorine diatomic 1 Σg 890 917 1.031 26 86
Cl2 Chlorine diatomic 1 Σg 503 560 1.112 27 87
H2S Hydrogen sulfide 1 A1 2702 2615 0.968 28 88
    2 A1 1257 1183 0.941 28 89
    3 B2 2726 2626 0.963 28 90
AlH3 aluminum trihydride 1 A1' 1924 1900 0.988 29 91
    2 A2" 702 698 0.994 29 92
    3 E' 1942 1883 0.970 29 93
    4 E' 786 783 0.997 29 94

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.

40
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