National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XVEntropy data
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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 QCISD/aug-cc-pVTZ

Scale factor How many Source
Molecules Vibrations
0.962 ± 0.017 27 127 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CO2 Carbon dioxide 1 Σg 1368 1333 0.974 1 1
    2 Σu 2393 2349 0.981 1 2
    3 Πu 682 667 0.978 1 3
CO Carbon monoxide 1 Σ 2180 2170 0.996 2 4
H2 Hydrogen diatomic 1 Σg 4403 4401 1.000 3 5
C3H5 Allyl radical 1 A1 3267 3114 0.953 4 6
    2 A1 3175 3048 0.960 4 7
    4 A1 1535 1488 0.969 4 8
    5 A1 1282 1245 0.971 4 9
    6 A1 1042 1066 1.023 4 10
    7 A1 423 427 1.010 4 11
    9 A2 547 549 1.003 4 12
    10 B1 999 968 0.969 4 13
    11 B1 802 802 1.000 4 14
    12 B1 526 518 0.984 4 15
    13 B2 3264 3105 0.951 4 16
    14 B2 3162 3016 0.954 4 17
    15 B2 1523 1463 0.961 4 18
    16 B2 1428 1389 0.973 4 19
    17 B2 1186 1182 0.997 4 20
OH Hydroxyl radical 1 Σ 3750 3738 0.997 5 21
SO2 Sulfur dioxide 1 A1 1185 1151 0.972 6 22
    2 A1 523 518 0.989 6 23
    3 B2 1374 1362 0.991 6 24
LiH Lithium Hydride 1 Σ 1386 1405 1.014 7 25
HCl Hydrogen chloride 1 Σ 3009 2991 0.994 8 26
HF Hydrogen fluoride 1 Σ 4159 4138 0.995 9 27
NH3 Ammonia 1 A1 3494 3337 0.955 10 28
    2 A1 1068 950 0.890 10 29
    3 E 3620 3444 0.951 10 30
    4 E 1686 1627 0.965 10 31
N2 Nitrogen diatomic 1 Σg 2385 2359 0.989 11 32
F2 Fluorine diatomic 1 Σg 1007 917 0.911 12 33
BeH2 beryllium dihydride 2 Σu 2234 2159 0.966 13 34
    3 Πu 710 698 0.983 13 35
AlCl Aluminum monochloride 1 Σ 473 482 1.018 14 36
Li2 Lithium diatomic 1 Σg 345 351 1.019 15 37
Na2 Sodium diatomic 1 Σg 151 159 1.050 16 38
C3H6 Cyclopropane 14 E" 743 739 0.995 17 39
    13 E" 1223 1188 0.971 17 40
    12 E" 3239 3082 0.952 17 41
    11 E' 902 866 0.960 17 42
    10 E' 1067 1029 0.964 17 43
    9 E' 1490 1438 0.965 17 44
    8 E' 3158 3025 0.958 17 45
    7 A2" 857 854 0.997 17 46
    6 A2" 3259 3103 0.952 17 47
    5 A2' 1099 1070 0.974 17 48
    4 A1" 1166 1126 0.966 17 49
    3 A1' 1226 1188 0.969 17 50
    2 A1' 1545 1479 0.958 17 51
    1 A1' 3170 3038 0.958 17 52
AlF3 Aluminum trifluoride 4 E' 245 263 1.074 18 53
    3 E' 958 935 0.976 18 54
    2 A2" 300 297 0.991 18 55
    1 A1' 694 690 0.994 18 56
NF3 Nitrogen trifluoride 4 E 515 492 0.955 19 57
    3 E 982 907 0.924 19 58
    2 A1 676 647 0.956 19 59
    1 A1 1078 1032 0.958 19 60
BF3 Borane, trifluoro- 4 E' 481 480 0.999 20 61
    3 E' 1485 1449 0.976 20 62
    2 A2" 698 691 0.991 20 63
    1 A1' 899 888 0.988 20 64
CH2CHCH3 Propene 21 A" 204 174 0.854 21 65
    20 A" 591 578 0.978 21 66
    19 A" 944 912 0.966 21 67
    18 A" 1027 991 0.965 21 68
    17 A" 1084 1045 0.964 21 69
    16 A" 1505 1443 0.959 21 70
    15 A" 3101 2954 0.953 21 71
    14 A' 422 428 1.014 21 72
    13 A' 938 920 0.980 21 73
    12 A' 952 963 1.011 21 74
    11 A' 1205 1171 0.972 21 75
    10 A' 1334 1297 0.972 21 76
    9 A' 1428 1378 0.965 21 77
    8 A' 1469 1420 0.967 21 78
    7 A' 1518 1470 0.968 21 79
    6 A' 1722 1650 0.958 21 80
    5 A' 3043 2871 0.944 21 81
    4 A' 3124 2954 0.945 21 82
    3 A' 3152 2991 0.949 21 83
    2 A' 3165 3013 0.952 21 84
    1 A' 3242 3090 0.953 21 85
C2H2 Acetylene 5 Πu 769 730 0.949 22 86
    4 Πg 632 612 0.969 22 87
    3 Σu 3413 3289 0.964 22 88
    2 Σg 2035 1974 0.970 22 89
    1 Σg 3525 3374 0.957 22 90
C2H4 Ethylene 12 B3u 979 949 0.970 23 91
    11 B3g 1253 1217 0.971 23 92
    10 B3g 3231 3086 0.955 23 93
    9 B2u 829 826 0.997 23 94
    8 B2u 3258 3105 0.953 23 95
    7 B2g 956 940 0.982 23 96
    6 B1u 1487 1444 0.971 23 97
    5 B1u 3152 2989 0.948 23 98
    4 Au 1037 1023 0.987 23 99
    3 Ag 1382 1342 0.971 23 100
    2 Ag 1694 1623 0.958 23 101
    1 Ag 3172 3026 0.954 23 102
C2H6 Ethane 12 Eu 831 822 0.990 24 103
    11 Eu 1528 1469 0.961 24 104
    10 Eu 3128 2985 0.954 24 105
    9 Eg 1239 1190 0.960 24 106
    8 Eg 1527 1468 0.962 24 107
    7 Eg 3105 2969 0.956 24 108
    6 A2u 1427 1379 0.966 24 109
    5 A2u 3048 2896 0.950 24 110
    4 A1u 310 289 0.931 24 111
    3 A1g 1021 995 0.975 24 112
    2 A1g 1445 1388 0.960 24 113
    1 A1g 3049 2954 0.969 24 114
CH4 Methane 4 T2 1363 1306 0.958 25 115
    3 T2 3158 3019 0.956 25 116
    2 E 1584 1534 0.969 25 117
    1 A1 3042 2917 0.959 25 118
H2CO Formaldehyde 6 B2 1275 1249 0.980 26 119
    5 B2 3021 2843 0.941 26 120
    4 B1 1204 1167 0.969 26 121
    3 A1 1545 1500 0.971 26 122
    2 A1 1803 1746 0.969 26 123
    1 A1 2954 2782 0.942 26 124
H2O Water 3 B2 3954 3756 0.950 27 125
    2 A1 1659 1595 0.962 27 126
    1 A1 3848 3657 0.950 27 127

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.

90
80
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