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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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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
H2CO Formaldehyde 1 A1 2954 2782 0.942 1 1
    2 A1 1803 1746 0.969 1 2
    3 A1 1545 1500 0.971 1 3
    4 B1 1204 1167 0.969 1 4
    5 B2 3021 2843 0.941 1 5
    6 B2 1275 1249 0.980 1 6
CH4 Methane 1 A1 3042 2917 0.959 2 7
    2 E 1584 1534 0.969 2 8
    3 T2 3158 3019 0.956 2 9
    4 T2 1363 1306 0.958 2 10
C2H6 Ethane 1 A1g 3050 2954 0.969 3 11
    2 A1g 1445 1388 0.960 3 12
    3 A1g 1021 995 0.975 3 13
    4 A1u 311 289 0.929 3 14
    5 A2u 3048 2896 0.950 3 15
    6 A2u 1427 1379 0.966 3 16
    7 Eg 3106 2969 0.956 3 17
    8 Eg 1527 1468 0.962 3 18
    9 Eg 1239 1190 0.960 3 19
    10 Eu 3128 2985 0.954 3 20
    11 Eu 1528 1469 0.961 3 21
    12 Eu 831 822 0.990 3 22
C2H4 Ethylene 1 Ag 3172 3026 0.954 4 23
    2 Ag 1694 1623 0.958 4 24
    3 Ag 1382 1342 0.971 4 25
    4 Au 1037 1023 0.987 4 26
    5 B1u 3152 2989 0.948 4 27
    6 B1u 1487 1444 0.971 4 28
    7 B2g 956 940 0.982 4 29
    8 B2u 3258 3105 0.953 4 30
    9 B2u 829 826 0.997 4 31
    10 B3g 3231 3086 0.955 4 32
    11 B3g 1253 1217 0.971 4 33
    12 B3u 979 949 0.970 4 34
C2H2 Acetylene 1 Σg 3525 3374 0.957 5 35
    2 Σg 2035 1974 0.970 5 36
    3 Σu 3413 3289 0.964 5 37
    4 Πg 632 612 0.969 5 38
    5 Πu 769 730 0.949 5 39
C3H6 Cyclopropane 1 A1' 3170 3038 0.958 6 40
    2 A1' 1545 1479 0.958 6 41
    3 A1' 1226 1188 0.969 6 42
    4 A1" 1166 1126 0.966 6 43
    5 A2' 1099 1070 0.974 6 44
    6 A2" 3259 3103 0.952 6 45
    7 A2" 857 854 0.997 6 46
    8 E' 3158 3025 0.958 6 47
    9 E' 1490 1438 0.965 6 48
    10 E' 1067 1029 0.964 6 49
    11 E' 902 866 0.960 6 50
    12 E" 3239 3082 0.952 6 51
    13 E" 1223 1188 0.971 6 52
    14 E" 743 739 0.995 6 53
CH2CHCH3 Propene 1 A' 3242 3090 0.953 7 54
    2 A' 3165 3013 0.952 7 55
    3 A' 3152 2991 0.949 7 56
    4 A' 3124 2954 0.945 7 57
    5 A' 3043 2871 0.944 7 58
    6 A' 1722 1650 0.958 7 59
    7 A' 1518 1470 0.968 7 60
    8 A' 1469 1420 0.967 7 61
    9 A' 1428 1378 0.965 7 62
    10 A' 1334 1297 0.972 7 63
    11 A' 1205 1171 0.972 7 64
    12 A' 952 963 1.011 7 65
    13 A' 938 920 0.980 7 66
    14 A' 422 428 1.014 7 67
    15 A" 3101 2954 0.953 7 68
    16 A" 1505 1443 0.959 7 69
    17 A" 1084 1045 0.964 7 70
    18 A" 1027 991 0.965 7 71
    19 A" 944 912 0.966 7 72
    20 A" 591 578 0.978 7 73
    21 A" 204 174 0.854 7 74
CO2 Carbon dioxide 1 Σg 1368 1333 0.974 8 75
    2 Σu 2393 2349 0.981 8 76
    3 Πu 682 667 0.978 8 77
CO Carbon monoxide 1 Σ 2180 2170 0.996 9 78
H2 Hydrogen diatomic 1 Σg 4403 4401 1.000 10 79
OH Hydroxyl radical 1 Σ 3750 3738 0.997 11 80
SO2 Sulfur dioxide 1 A1 1185 1151 0.972 12 81
    2 A1 523 518 0.989 12 82
    3 B2 1374 1362 0.991 12 83
LiH Lithium Hydride 1 Σ 1386 1405 1.014 13 84
BF3 Borane, trifluoro- 1 A1' 899 888 0.988 14 85
    2 A2" 698 691 0.991 14 86
    3 E' 1485 1449 0.976 14 87
    4 E' 481 480 0.999 14 88
HCl Hydrogen chloride 1 Σ 3009 2991 0.994 15 89
HF Hydrogen fluoride 1 Σ 4159 4138 0.995 16 90
NH3 Ammonia 1 A1 3494 3337 0.955 17 91
    2 A1 1068 950 0.890 17 92
    3 E 3620 3444 0.951 17 93
    4 E 1686 1627 0.965 17 94
N2 Nitrogen diatomic 1 Σg 2385 2359 0.989 18 95
H2O Water 1 A1 3848 3657 0.950 19 96
    2 A1 1659 1595 0.962 19 97
    3 B2 3954 3756 0.950 19 98
F2 Fluorine diatomic 1 Σg 1007 917 0.911 20 99
NF3 Nitrogen trifluoride 1 A1 1078 1032 0.958 21 100
    2 A1 676 647 0.956 21 101
    3 E 982 907 0.924 21 102
    4 E 515 492 0.955 21 103
AlF3 Aluminum trifluoride 1 A1' 694 690 0.994 22 104
    2 A2" 300 297 0.991 22 105
    3 E' 958 935 0.976 22 106
    4 E' 245 263 1.074 22 107
BeH2 beryllium dihydride 2 Σu 2234 2159 0.966 23 108
    3 Πu 710 698 0.983 23 109
AlCl Aluminum monochloride 1 Σ 473 482 1.018 24 110
Li2 Lithium diatomic 1 Σg 345 351 1.019 25 111
C3H5 Allyl radical 17 B2 1186 1182 0.997 26 112
    16 B2 1428 1389 0.973 26 113
    15 B2 1523 1463 0.961 26 114
    14 B2 3162 3016 0.954 26 115
    13 B2 3264 3105 0.951 26 116
    12 B1 526 518 0.984 26 117
    11 B1 802 802 1.000 26 118
    10 B1 999 968 0.969 26 119
    9 A2 547 549 1.003 26 120
    7 A1 423 427 1.010 26 121
    6 A1 1042 1066 1.023 26 122
    5 A1 1282 1245 0.971 26 123
    4 A1 1535 1488 0.969 26 124
    2 A1 3175 3048 0.960 26 125
    1 A1 3267 3114 0.953 26 126
Na2 Sodium diatomic 1 Σg 151 159 1.050 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