National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at ROHF/cc-pVDZ

Scale factor How many Source
Molecules Vibrations
0.861 ± 0.160 30 53 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CF3 Trifluoromethyl radical 1 A1 1206 1089 0.903 1 1
    2 A1 760 701 0.922 1 2
    3 E 1424 1260 0.885 1 3
    4 E 556 509 0.915 1 4
HCO Formyl radical 1 A' 2952 2434 0.825 2 5
    2 A' 2145 1868 0.871 2 6
    3 A' 1240 1081 0.872 2 7
C3H3 Propargyl radical 1 A1 3635 3322 0.914 3 8
    6 B1 751 687 0.915 3 9
    7 B1 481 490 1.020 3 10
HO2 Hydroperoxy radical 1 A' 4051 3436 0.848 4 11
    2 A' 1601 1392 0.870 4 12
    3 A' 1230 1098 0.892 4 13
CH Methylidyne 1 Σ 3047 2861 0.939 5 14
OH Hydroxyl radical 1 Σ 4025 3738 0.929 6 15
NF2 Difluoroamino radical 1 A1 1247 1075 0.862 7 16
    2 A1 664 573 0.864 7 17
    3 B2 1152 942 0.818 7 18
CF Fluoromethylidyne 1 Σ 1383 1308 0.946 8 19
CCl carbon monochloride 1 Σ 867 877 1.011 9 20
OClO Chlorine dioxide 1 A1 1027 946 0.921 10 21
    2 A1 497 448 0.900 10 22
    3 B2 1222 1110 0.909 10 23
SiF silicon monofluoride 1 Σ 866 857 0.990 11 24
BS boron sulfide 1 Σ 1268 1180 0.931 12 25
AlS Aluminum sulfide 1 Σ 668 617 0.923 13 26
CP Carbon monophosphide 1 Σ 1444 1240 0.859 14 27
PH2 Phosphino radical 1 A1 2509 2310 0.921 15 28
    2 A1 1216 1102 0.906 15 29
SiH3 Silyl radical 1 A1 2290 2136 0.933 16 30
    2 A1 888 728 0.820 16 31
    3 E 2308 2185 0.947 16 32
    4 E 1004 922 0.918 16 33
NH2 Amino radical 1 A1 3600 3219 0.894 17 34
    2 A1 1664 1497 0.900 17 35
    3 B2 3686 3301 0.895 17 36
NH Imidogen 1 Σ 3516 3283 0.934 18 37
SiH Silylidyne 1 Σ 2114 2043 0.966 19 38
SO Sulfur monoxide 1 Σ 1317 1151 0.874 20 39
SH Mercapto radical 1 Σ 2837 2696 0.950 21 40
SiCl Clorosilylidyne 1 Σ 517 536 1.036 22 41
NF nitrogen fluoride 1 Σ 1239 1141 0.921 23 42
PH phosphorus monohydride 1 Σ 2481 2364 0.953 24 43
BH2 boron dihydride 2 B2 2830 954 0.337 25 44
AlH2 aluminum dihydride 1 A1 1918 1770 0.923 26 45
    2 A1 822 760 0.925 26 46
    3 B2 1930 1807 0.936 26 47
ClO Monochlorine monoxide 1 Σ 837 854 1.020 27 48
PF phosphorus monofluoride 1 Σ 873 847 0.970 28 49
S2 Sulfur diatomic 1 Σg 811 726 0.895 29 50
ClS2 Sulfur chloride 1 A' 578 662 1.146 30 51
    2 A' 517 450 0.870 30 52
    3 A' 235 196 0.834 30 53

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.

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