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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 CCSD(T)=FULL/cc-pCVTZ

Scale factor How many Source
Molecules Vibrations
0.966 ± 0.019 47 122 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2932 2782 0.949 1 1
    2 A1 1786 1746 0.977 1 2
    3 A1 1545 1500 0.971 1 3
    4 B1 1194 1167 0.977 1 4
    5 B2 2999 2843 0.948 1 5
    6 B2 1277 1249 0.978 1 6
CH4 Methane 1 A1 3040 2917 0.959 2 7
    2 E 1572 1534 0.976 2 8
    3 T2 3161 3019 0.955 2 9
    4 T2 1345 1306 0.971 2 10
C2H4 Ethylene 1 Ag 3161 3026 0.957 3 11
    2 Ag 1676 1623 0.968 3 12
    3 Ag 1372 1342 0.979 3 13
    4 Au 1050 1023 0.974 3 14
    5 B1u 3145 2989 0.950 3 15
    6 B1u 1480 1444 0.975 3 16
    7 B2g 947 940 0.992 3 17
    8 B2u 3253 3105 0.955 3 18
    9 B2u 823 826 1.003 3 19
    10 B3g 3227 3086 0.956 3 20
    11 B3g 1244 1217 0.979 3 21
    12 B3u 969 949 0.979 3 22
C2H2 Acetylene 1 Σg 3506 3374 0.962 4 23
    2 Σg 2009 1974 0.983 4 24
    3 Σu 3415 3289 0.963 4 25
    4 Πg 587 612 1.042 4 26
    5 Πu 748 730 0.976 4 27
HCN Hydrogen cyanide 1 Σ 3440 3312 0.963 5 28
    2 Σ 2123 2089 0.984 5 29
    3 Π 723 712 0.984 5 30
CS2 Carbon disulfide 1 Σg 671 658 0.981 6 31
    2 Σu 1564 1535 0.981 6 32
    3 Πu 403 397 0.984 6 33
CO2 Carbon dioxide 1 Σg 1352 1333 0.986 7 34
    2 Σu 2400 2349 0.979 7 35
    3 Πu 667 667 1.000 7 36
ClCN chlorocyanogen 1 Σ 2251 2216 0.984 8 37
    2 Σ 745 744 0.999 8 38
    3 Π 387 378 0.976 8 39
CO Carbon monoxide 1 Σ 2163 2170 1.003 9 40
H2CS Thioformaldehyde 1 A1 3090 2971 0.961 10 41
    2 A1 1503 1456 0.969 10 42
    3 A1 1073 1059 0.987 10 43
    4 B1 1010 990 0.980 10 44
    5 B2 3181 3025 0.951 10 45
    6 B2 1005 991 0.986 10 46
MgO magnesium oxide 1 Σ 809 785 0.970 11 47
CN Cyano radical 1 Σ 2126 2069 0.973 12 48
CCH2 vinylidene 1 A1 3134 3025 0.965 13 49
    2 A1 1670 1635 0.979 13 50
    3 A1 1227 1165 0.949 13 51
OH Hydroxyl radical 1 Σ 3738 3738 1.000 14 52
SO2 Sulfur dioxide 1 A1 1172 1151 0.982 15 53
    2 A1 520 518 0.996 15 54
    3 B2 1391 1362 0.979 15 55
LiH Lithium Hydride 1 Σ 1400 1405 1.004 16 56
HCl Hydrogen chloride 1 Σ 3012 2991 0.993 17 57
HF Hydrogen fluoride 1 Σ 4182 4138 0.990 18 58
NH3 Ammonia 1 A1 3479 3337 0.959 19 59
    2 A1 1106 950 0.859 19 60
    3 E 3604 3444 0.956 19 61
    4 E 1689 1627 0.963 19 62
H2O2 Hydrogen peroxide 1 A 3809 3599 0.945 20 63
    2 A 1439 1402 0.974 20 64
    3 A 916 877 0.958 20 65
    4 A 364 371 1.019 20 66
    5 B 3808 3608 0.948 20 67
    6 B 1326 1266 0.954 20 68
N2 Nitrogen diatomic 1 Σg 2354 2359 1.002 21 69
H2O Water 1 A1 3842 3657 0.952 22 70
    2 A1 1667 1595 0.957 22 71
    3 B2 3945 3756 0.952 22 72
F2 Fluorine diatomic 1 Σg 925 917 0.991 23 73
O2 Oxygen diatomic 1 Σg 1590 1580 0.994 24 74
Cl2 Chlorine diatomic 1 Σg 552 560 1.014 25 75
H2S Hydrogen sulfide 1 A1 2732 2615 0.957 26 76
    2 A1 1211 1183 0.977 26 77
    3 B2 2749 2626 0.955 26 78
AlH3 aluminum trihydride 1 A1' 1945 1900 0.977 27 79
    2 A2" 717 698 0.973 27 80
    3 E' 1951 1883 0.965 27 81
    4 E' 796 783 0.984 27 82
FNO Nitrosyl fluoride 1 A' 1856 1844 0.994 28 83
    2 A' 805 766 0.951 28 84
    3 A' 551 520 0.944 28 85
ClF Chlorine monofluoride 1 Σ 778 783 1.007 29 86
PH3 Phosphine 1 A1 2423 2323 0.959 30 87
    2 A1 1024 992 0.969 30 88
    3 E 2433 2328 0.957 30 89
    4 E 1148 1118 0.974 30 90
SiH4 Silane 1 A1 2261 2187 0.967 31 91
    2 E 993 975 0.982 31 92
    3 T2 2269 2191 0.966 31 93
    4 T2 937 914 0.975 31 94
N2O Nitrous oxide 1 Σ 2291 2282 0.996 32 95
    2 Σ 1305 1298 0.995 32 96
    3 Π 606 596 0.984 32 97
O3 Ozone 1 A1 1158 1110 0.959 33 98
    2 A1 720 705 0.980 33 99
    3 B2 1062 1042 0.982 33 100
SiO Silicon monoxide 1 Σ 1235 1242 1.005 34 101
NO Nitric oxide 1 Σ 2104 1904 0.905 35 102
BCl3 Borane, trichloro- 1 A1' 479 471 0.984 36 103
    2 A2" 465 460 0.990 36 104
    3 E' 975 956 0.980 36 105
    4 E' 258 243 0.942 36 106
C2 Carbon diatomic 1 Σg 1856 1855 0.999 37 107
P2 Phosphorus diatomic 1 Σg 777 781 1.004 38 108
AlF Aluminum monofluoride 1 Σ 795 802 1.009 39 109
BF Boron monofluoride 1 Σ 1411 1402 0.993 40 110
SiH Silylidyne 1 Σ 2036 2043 1.003 41 111
SO Sulfur monoxide 1 Σ 1156 1151 0.995 42 112
NF nitrogen fluoride 1 Σ 1156 1141 0.987 43 113
ClO Monochlorine monoxide 1 Σ 843 854 1.012 44 114
N2H2 trans-diazine 1 Ag 3268 3128 0.957 45 115
    2 Ag 1623 1583 0.976 45 116
    3 Ag 1564 1529 0.978 45 117
    4 Au 1331 1289 0.968 45 118
    5 Bu 3301 3120 0.945 45 119
    6 Bu 1352 1316 0.974 45 120
S2 Sulfur diatomic 1 Σg 721 726 1.007 46 121

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.

70
60
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