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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 | ||
0.970 ± 0.033 | 17 | 62 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4456 | 4161 | 0.934 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1425 | 1360 | 0.954 | 2 | 2 |
CH | Methylidyne | 1 | Σ | 3156 | 3 | 3 | ||
N2 | Nitrogen diatomic | 1 | Σg | 2184 | 2330 | 1.067 | 4 | 4 |
CO | Carbon monoxide | 1 | Σ | 2010 | 2143 | 1.066 | 5 | 5 |
1 | Σ | 2373 | 5 | 6 | ||||
HF | Hydrogen fluoride | 1 | Σ | 4238 | 3961 | 0.935 | 6 | 7 |
F2 | Fluorine diatomic | 1 | Σg | 791 | 894 | 1.129 | 7 | 8 |
HCl | Hydrogen chloride | 1 | Σ | 3047 | 2886 | 0.947 | 8 | 9 |
H2O | Water | 1 | A1 | 3880 | 3657 | 0.943 | 9 | 10 |
2 | A1 | 1680 | 1595 | 0.950 | 9 | 11 | ||
3 | B2 | 3978 | 3756 | 0.944 | 9 | 12 | ||
CO2 | Carbon dioxide | 1 | Σg | 1271 | 1333 | 1.049 | 10 | 13 |
2 | Σu | 2368 | 2349 | 0.992 | 10 | 14 | ||
3 | Πu | 635 | 667 | 1.050 | 10 | 15 | ||
SO2 | Sulfur dioxide | 1 | A1 | 974 | 1151 | 1.182 | 11 | 16 |
2 | A1 | 472 | 518 | 1.097 | 11 | 17 | ||
3 | B2 | 1198 | 1362 | 1.136 | 11 | 18 | ||
C2H2 | Acetylene | 1 | Σg | 3522 | 3374 | 0.958 | 12 | 19 |
2 | Σg | 1954 | 1974 | 1.010 | 12 | 20 | ||
3 | Σu | 3431 | 3289 | 0.959 | 12 | 21 | ||
4 | Πg | 514 | 612 | 1.190 | 12 | 22 | ||
5 | Πu | 754 | 730 | 0.968 | 12 | 23 | ||
NH3 | Ammonia | 1 | A1 | 3481 | 3337 | 0.959 | 13 | 24 |
2 | A1 | 1147 | 950 | 0.828 | 13 | 25 | ||
3 | E | 3614 | 3444 | 0.953 | 13 | 26 | ||
4 | E | 1672 | 1627 | 0.973 | 13 | 27 | ||
H2CO | Formaldehyde | 1 | A1 | 2914 | 2782 | 0.955 | 14 | 28 |
2 | A1 | 1750 | 1746 | 0.998 | 14 | 29 | ||
3 | A1 | 1545 | 1500 | 0.971 | 14 | 30 | ||
4 | B1 | 1188 | 1167 | 0.983 | 14 | 31 | ||
5 | B2 | 2969 | 2843 | 0.957 | 14 | 32 | ||
6 | B2 | 1273 | 1249 | 0.981 | 14 | 33 | ||
CH4 | Methane | 1 | A1 | 3042 | 2917 | 0.959 | 15 | 34 |
2 | E | 1566 | 1534 | 0.980 | 15 | 35 | ||
3 | T2 | 3168 | 3019 | 0.953 | 15 | 36 | ||
4 | T2 | 1359 | 1306 | 0.961 | 15 | 37 | ||
C2H4 | Ethylene | 1 | Ag | 3160 | 3026 | 0.958 | 16 | 38 |
2 | Ag | 1662 | 1623 | 0.976 | 16 | 39 | ||
3 | Ag | 1367 | 1342 | 0.982 | 16 | 40 | ||
4 | Au | 1048 | 1023 | 0.976 | 16 | 41 | ||
5 | B1u | 3142 | 2989 | 0.951 | 16 | 42 | ||
6 | B1u | 1474 | 1444 | 0.979 | 16 | 43 | ||
7 | B2g | 892 | 940 | 1.053 | 16 | 44 | ||
8 | B2u | 3253 | 3105 | 0.955 | 16 | 45 | ||
9 | B2u | 820 | 826 | 1.007 | 16 | 46 | ||
10 | B3g | 3226 | 3086 | 0.957 | 16 | 47 | ||
11 | B3g | 1229 | 1217 | 0.990 | 16 | 48 | ||
12 | B3u | 954 | 949 | 0.996 | 16 | 49 | ||
C3H6 | Cyclopropane | 1 | A1' | 3156 | 3038 | 0.962 | 17 | 50 |
2 | A1' | 1536 | 1479 | 0.963 | 17 | 51 | ||
3 | A1' | 1220 | 1188 | 0.974 | 17 | 52 | ||
4 | A1" | 1173 | 1126 | 0.960 | 17 | 53 | ||
5 | A2' | 1093 | 1070 | 0.979 | 17 | 54 | ||
6 | A2" | 3253 | 3103 | 0.954 | 17 | 55 | ||
7 | A2" | 865 | 854 | 0.987 | 17 | 56 | ||
8 | E' | 3146 | 3025 | 0.961 | 17 | 57 | ||
9 | E' | 1484 | 1438 | 0.969 | 17 | 58 | ||
10 | E' | 1085 | 1029 | 0.948 | 17 | 59 | ||
11 | E' | 896 | 866 | 0.966 | 17 | 60 | ||
12 | E" | 3233 | 3082 | 0.953 | 17 | 61 | ||
13 | E" | 1227 | 1188 | 0.968 | 17 | 62 | ||
14 | E" | 754 | 739 | 0.980 | 17 | 63 |
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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 |