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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty |
Scale factor | How many | Source | |
---|---|---|---|
Molecules | Vibrations | ||
0.957 ± 0.014 | 16 | 42 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4462 | 4161 | 0.933 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1422 | 1360 | 0.957 | 2 | 2 |
Na2 | Sodium diatomic | 1 | Σg | 159 | 158 | 0.989 | 3 | 3 |
N2 | Nitrogen diatomic | 1 | Σg | 2347 | 2330 | 0.993 | 4 | 4 |
OH | Hydroxyl radical | 1 | Σ | 3752 | 3570 | 0.951 | 5 | 5 |
CO | Carbon monoxide | 1 | Σ | 2164 | 2143 | 0.990 | 6 | 6 |
HF | Hydrogen fluoride | 1 | Σ | 4118 | 3961 | 0.962 | 7 | 7 |
F2 | Fluorine diatomic | 1 | Σg | 1013 | 894 | 0.883 | 8 | 8 |
HCl | Hydrogen chloride | 1 | Σ | 2985 | 2886 | 0.967 | 9 | 9 |
Cl2 | Chlorine diatomic | 1 | Σg | 555 | 554 | 0.998 | 10 | 10 |
H2O | Water | 1 | A1 | 3829 | 3657 | 0.955 | 11 | 11 |
2 | A1 | 1645 | 1595 | 0.970 | 11 | 12 | ||
3 | B2 | 3938 | 3756 | 0.954 | 11 | 13 | ||
CO2 | Carbon dioxide | 1 | Σg | 1346 | 1333 | 0.991 | 12 | 14 |
2 | Σu | 2396 | 2349 | 0.980 | 12 | 15 | ||
3 | Πu | 669 | 667 | 0.998 | 12 | 16 | ||
NH3 | Ammonia | 1 | A1 | 3491 | 3337 | 0.956 | 13 | 17 |
2 | A1 | 1065 | 950 | 0.892 | 13 | 18 | ||
3 | E | 3617 | 3444 | 0.952 | 13 | 19 | ||
4 | E | 1681 | 1627 | 0.968 | 13 | 20 | ||
H2CO | Formaldehyde | 1 | A1 | 2926 | 2782 | 0.951 | 14 | 21 |
2 | A1 | 1792 | 1746 | 0.974 | 14 | 22 | ||
3 | A1 | 1543 | 1500 | 0.972 | 14 | 23 | ||
4 | B1 | 1208 | 1167 | 0.966 | 14 | 24 | ||
5 | B2 | 2988 | 2843 | 0.951 | 14 | 25 | ||
6 | B2 | 1275 | 1249 | 0.980 | 14 | 26 | ||
CH4 | Methane | 1 | A1 | 3052 | 2917 | 0.956 | 15 | 27 |
2 | E | 1576 | 1534 | 0.974 | 15 | 28 | ||
3 | T2 | 3165 | 3019 | 0.954 | 15 | 29 | ||
4 | T2 | 1353 | 1306 | 0.965 | 15 | 30 | ||
C2H4 | Ethylene | 1 | Ag | 3168 | 3026 | 0.955 | 16 | 31 |
2 | Ag | 1688 | 1623 | 0.962 | 16 | 32 | ||
3 | Ag | 1385 | 1342 | 0.969 | 16 | 33 | ||
4 | Au | 1072 | 1023 | 0.955 | 16 | 34 | ||
5 | B1u | 3154 | 2989 | 0.948 | 16 | 35 | ||
6 | B1u | 1488 | 1444 | 0.970 | 16 | 36 | ||
7 | B2g | 982 | 940 | 0.957 | 16 | 37 | ||
8 | B2u | 3257 | 3105 | 0.953 | 16 | 38 | ||
9 | B2u | 836 | 826 | 0.988 | 16 | 39 | ||
10 | B3g | 3230 | 3086 | 0.955 | 16 | 40 | ||
11 | B3g | 1253 | 1217 | 0.971 | 16 | 41 | ||
12 | B3u | 984 | 949 | 0.965 | 16 | 42 |
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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 |