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)/6-311+G(3df,2p)

Scale factor How many Source
Molecules Vibrations
0.987 ± 0.024 65 85 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CO Carbon monoxide 1 Σ 2163 2170 1.003 1 1
BeO beryllium oxide 1 Σ 1463 1457 0.996 2 2
MgO magnesium oxide 1 Σ 780 785 1.007 3 3
H2 Hydrogen diatomic 1 Σg 4411 4401 0.998 4 4
CN Cyano radical 1 Σ 2116 2069 0.978 5 5
CS carbon monosulfide 1 Σ 1282 1285 1.003 6 6
OH Hydroxyl radical 1 Σ 3753 3738 0.996 7 7
CCl carbon monochloride 1 Σ 882 877 0.994 8 8
LiCl lithium chloride 1 Σ 629 643 1.023 9 9
LiH Lithium Hydride 1 Σ 1384 1405 1.015 10 10
NaH sodium hydride 1 Σ 1137 1172 1.031 11 11
HCl Hydrogen chloride 1 Σ 2989 2991 1.001 12 12
NaCl Sodium Chloride 1 Σ 352 365 1.037 13 13
HF Hydrogen fluoride 1 Σ 4167 4138 0.993 14 14
NH3 Ammonia 1 A1 3493 3337 0.955 15 15
    2 A1 1060 950 0.897 15 16
    3 E 3620 3444 0.951 15 17
    4 E 1676 1627 0.971 15 18
NaF sodium fluoride 1 Σ 536 536 1.000 16 19
N2 Nitrogen diatomic 1 Σg 2343 2359 1.007 17 20
F2 Fluorine diatomic 1 Σg 894 917 1.026 18 21
Cl2 Chlorine diatomic 1 Σg 545 560 1.026 19 22
LiF lithium fluoride 1 Σ 892 911 1.020 20 23
ClF Chlorine monofluoride 1 Σ 766 783 1.023 21 24
SiO Silicon monoxide 1 Σ 1222 1242 1.016 22 25
SiF silicon monofluoride 1 Σ 827 857 1.037 23 26
MgS magnesium sulfide 1 Σ 519 529 1.018 24 27
C2 Carbon diatomic 1 Σg 1846 1855 1.005 25 28
LiO lithium oxide 1 Σ 793 815 1.027 26 29
P2 Phosphorus diatomic 1 Σg 778 781 1.004 27 30
BS boron sulfide 1 Σ 1177 1180 1.003 28 31
AlS Aluminum sulfide 1 Σ 616 617 1.002 29 32
NaO sodium monoxide 1 Σ 504 492 0.976 30 33
SiS silicon monosulfide 1 Σ 744 750 1.008 31 34
BO boron monoxide 1 Σ 1887 1885 0.999 32 35
AlF Aluminum monofluoride 1 Σ 773 802 1.038 33 36
BeF Beryllium monofluoride 1 Σ 1246 1247 1.001 34 37
BeH beryllium monohydride 1 Σ 2031 2061 1.015 35 38
BeS beryllium sulfide 1 Σ 978 998 1.021 36 39
BH Boron monohydride 1 Σ 2347 2367 1.009 37 40
NH Imidogen 1 Σ 3289 3283 0.998 38 41
SiH Silylidyne 1 Σ 2029 2043 1.007 39 42
BeCl beryllium chloride 1 Σ 839 847 1.009 40 43
SO Sulfur monoxide 1 Σ 1151 1151 1.000 41 44
SH Mercapto radical 1 Σ 2687 2696 1.004 42 45
NF nitrogen fluoride 1 Σ 1154 1141 0.989 43 46
Li2 Lithium diatomic 1 Σg 342 351 1.027 44 47
ClO Monochlorine monoxide 1 Σ 851 854 1.004 45 48
SCl sulfur monochloride 1 Σ 569 577 1.014 46 49
SF Monosulfur monofluoride 1 Σ 819 838 1.023 47 50
PN Phosphorus mononitride 1 Σ 1335 1337 1.001 48 51
B2H6 Diborane 1 Ag 2619 2524 0.964 49 52
    2 Ag 2186 2104 0.962 49 53
    3 Ag 1208 1180 0.977 49 54
    4 Ag 817 794 0.971 49 55
    5 Au 854 833 0.975 49 56
    6 B1g 2697 2591 0.961 49 57
    7 B1g 941 915 0.973 49 58
    8 B1u 2011 1915 0.952 49 59
    9 B1u 994 973 0.979 49 60
    10 B2g 1893 1768 0.934 49 61
    11 B2g 894 850 0.950 49 62
    12 B2u 2711 2612 0.964 49 63
    13 B2u 975 950 0.974 49 64
    14 B2u 370 368 0.995 49 65
    15 B3g 1059 1012 0.956 49 66
    16 B3u 2604 2525 0.970 49 67
    17 B3u 1749 1602 0.916 49 68
    18 B3u 1197 1177 0.984 49 69
BCl boron monochloride 1 Σ 843 840 0.997 50 70
S2 Sulfur diatomic 1 Σg 720 726 1.008 51 71
Na2 Sodium diatomic 1 Σg 152 159 1.049 52 72

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.

50
40
30
20
10
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