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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-pVQZ

Scale factor How many Source
Molecules Vibrations
0.966 ± 0.023 40 108 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2CO Formaldehyde 1 A1 2945 2782 0.945 1 1
    2 A1 1791 1746 0.975 1 2
    3 A1 1544 1500 0.971 1 3
    4 B1 1195 1167 0.976 1 4
    5 B2 3015 2843 0.943 1 5
    6 B2 1278 1249 0.977 1 6
CH3OH Methyl alcohol 1 A' 3881 3681 0.948 2 7
    2 A' 3146 3000 0.954 2 8
    3 A' 3027 2844 0.940 2 9
    4 A' 1528 1477 0.967 2 10
    5 A' 1492 1455 0.975 2 11
    6 A' 1390 1345 0.968 2 12
    7 A' 1098 1060 0.965 2 13
    8 A' 1069 1033 0.967 2 14
    9 A" 3085 2960 0.960 2 15
    10 A" 1516 1477 0.974 2 16
    11 A" 1187 1165 0.981 2 17
    12 A" 299 200 0.669 2 18
CH4 Methane 1 A1 3049 2917 0.957 3 19
    2 E 1575 1534 0.974 3 20
    3 T2 3170 3019 0.952 3 21
    4 T2 1348 1306 0.969 3 22
C2H6 Ethane 1 A1g 3053 2896 0.949 4 23
    2 A1g 1433 1388 0.969 4 24
    3 A1g 1021 995 0.975 4 25
    4 A1u 306 289 0.943 4 26
    5 A2u 3052 2915 0.955 4 27
    6 A2u 1413 1370 0.970 4 28
    7 Eg 3113 2969 0.954 4 29
    8 Eg 1516 1468 0.968 4 30
    9 Eg 1230 1190 0.968 4 31
    10 Eu 3135 2974 0.949 4 32
    11 Eu 1517 1460 0.962 4 33
    12 Eu 825 822 0.996 4 34
C2H4 Ethylene 1 Ag 3169 3026 0.955 5 35
    2 Ag 1680 1623 0.966 5 36
    3 Ag 1373 1342 0.977 5 37
    4 Au 1052 1023 0.973 5 38
    5 B1u 3153 2989 0.948 5 39
    6 B1u 1479 1444 0.976 5 40
    7 B2g 958 940 0.981 5 41
    8 B2u 3260 3105 0.952 5 42
    9 B2u 824 826 1.003 5 43
    10 B3g 3234 3086 0.954 5 44
    11 B3g 1242 1217 0.980 5 45
    12 B3u 973 949 0.976 5 46
C2H2 Acetylene 1 Σg 3511 3374 0.961 6 47
    2 Σg 2013 1974 0.981 6 48
    3 Σu 3417 3289 0.962 6 49
    4 Πg 597 612 1.026 6 50
    5 Πu 756 730 0.966 6 51
HCN Hydrogen cyanide 1 Σ 3447 3312 0.961 7 52
    2 Σ 2134 2089 0.979 7 53
    3 Π 722 712 0.986 7 54
CO2 Carbon dioxide 1 Σg 1360 1333 0.980 8 55
    2 Σu 2411 2349 0.974 8 56
    3 Πu 673 667 0.991 8 57
CO Carbon monoxide 1 Σ 2177 2170 0.997 9 58
BeO beryllium oxide 1 Σ 1490 1457 0.978 10 59
H2 Hydrogen diatomic 1 Σg 4404 4401 0.999 11 60
OH Hydroxyl radical 1 Σ 3752 3738 0.996 12 61
LiH Lithium Hydride 1 Σ 1412 1405 0.995 13 62
BF3 Borane, trifluoro- 1 A1' 903 888 0.983 14 63
    2 A2" 702 691 0.984 14 64
    3 E' 1492 1449 0.971 14 65
    4 E' 486 480 0.988 14 66
NaH sodium hydride 1 Σ 1421 1172 0.825 15 67
HCl Hydrogen chloride 1 Σ 2998 2991 0.998 16 68
NaCl Sodium Chloride 1 Σ 329 365 1.108 17 69
HF Hydrogen fluoride 1 Σ 4167 4138 0.993 18 70
NH3 Ammonia 1 A1 3495 3337 0.955 19 71
    2 A1 1082 950 0.878 19 72
    3 E 3622 3444 0.951 19 73
    4 E 1685 1627 0.965 19 74
N2 Nitrogen diatomic 1 Σg 2369 2359 0.996 20 75
H2O Water 1 A1 3854 3657 0.949 21 76
    2 A1 1662 1595 0.959 21 77
    3 B2 3961 3756 0.948 21 78
F2 Fluorine diatomic 1 Σg 925 917 0.991 22 79
Cl2 Chlorine diatomic 1 Σg 556 560 1.006 23 80
AlF3 Aluminum trifluoride 1 A1' 731 690 0.945 24 81
    2 A2" 315 297 0.942 24 82
    3 E' 1012 935 0.924 24 83
    4 E' 262 263 1.003 24 84
BeH2 beryllium dihydride 2 Σu 2238 2159 0.965 25 85
    3 Πu 699 698 0.999 25 86
N2O Nitrous oxide 1 Σ 2306 2282 0.990 26 87
    2 Σ 1313 1298 0.989 26 88
    3 Π 611 596 0.975 26 89
C2 Carbon diatomic 1 Σg 1869 1855 0.993 27 90
P2 Phosphorus diatomic 1 Σg 784 781 0.996 28 91
BH3 boron trihydride 2 A2" 1167 1148 0.983 29 92
    3 E' 2719 2602 0.957 29 93
    4 E' 1232 1197 0.971 29 94
AlCl Aluminum monochloride 1 Σ 507 482 0.950 30 95
BeH beryllium monohydride 1 Σ 2053 2061 1.004 31 96
NH Imidogen 1 Σ 3343 3314 0.991 32 97
SiH2 silicon dihydride 1 A1 2124 1996 0.940 33 98
    2 A1 1035 999 0.965 33 99
    3 B2 2120 1993 0.940 33 100
SO Sulfur monoxide 1 Σ 1156 1151 0.996 34 101
    1 Σ 1100 1069 0.971 34 102
SH Mercapto radical 1 Σ 2693 2696 1.001 35 103
PH phosphorus monohydride 1 Σ 2379 2415 1.015 36 104
Li2 Lithium diatomic 1 Σg 372 351 0.946 37 105
SCl sulfur monochloride 1 Σ 578 577 0.998 38 106
SF Monosulfur monofluoride 1 Σ 845 838 0.992 39 107
Na2 Sodium diatomic 1 Σg 249 159 0.640 40 108

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.

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