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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 | ||
0.856 ± 0.155 | 39 | 62 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
MgH | magnesium monohydride | 1 | Σ | 1575 | 1432 | 0.909 | 1 | 1 |
CH | Methylidyne | 1 | Σ | 3100 | 2733 | 0.882 | 2 | 2 |
SiH | Silylidyne | 1 | Σ | 2187 | 1971 | 0.901 | 3 | 3 |
NH | Imidogen | 1 | Σ | 3565 | 3126 | 0.877 | 4 | 4 |
SiN | Silicon nitride | 1 | Σ | 1306 | 1138 | 0.871 | 5 | 5 |
PH | phosphorus monohydride | 1 | Σ | 2551 | 2276 | 0.892 | 6 | 6 |
CP | Carbon monophosphide | 1 | Σ | 1447 | 1226 | 0.847 | 7 | 7 |
OH | Hydroxyl radical | 1 | Σ | 4072 | 3570 | 0.877 | 8 | 8 |
LiO | lithium oxide | 1 | Σ | 844 | 799 | 0.947 | 9 | 9 |
NaO | sodium monoxide | 1 | Σ | 499 | 10 | 10 | ||
HS | Mercapto radical | 1 | Σ | 2878 | 2599 | 0.903 | 11 | 11 |
BS | boron sulfide | 1 | Σ | 1266 | 1167 | 0.922 | 12 | 12 |
SO | Sulfur monoxide | 1 | Σ | 1340 | 1138 | 0.849 | 13 | 13 |
1 | Σ | 1327 | 1054 | 0.794 | 13 | 14 | ||
AlS | Aluminum sulfide | 1 | Σ | 679 | 610 | 0.898 | 14 | 15 |
S2 | Sulfur diatomic | 1 | Σg | 816 | 720 | 0.883 | 15 | 16 |
BeF | Beryllium monofluoride | 1 | Σ | 1270 | 16 | 17 | ||
CF | Fluoromethylidyne | 1 | Σ | 1380 | 1286 | 0.932 | 17 | 18 |
NF | nitrogen fluoride | 1 | Σ | 1237 | 1123 | 0.908 | 18 | 19 |
MgF | Magnesium monofluoride | 1 | Σ | 728 | 19 | 20 | ||
SiF | silicon monofluoride | 1 | Σ | 873 | 848 | 0.971 | 20 | 21 |
PF | phosphorus monofluoride | 1 | Σ | 875 | 838 | 0.958 | 21 | 22 |
BeCl | beryllium monochloride | 1 | Σ | 856 | 847 | 0.990 | 22 | 23 |
CCl | carbon monochloride | 1 | Σ | 876 | 866 | 0.988 | 23 | 24 |
ClO | Monochlorine monoxide | 1 | Σ | 863 | 843 | 0.977 | 24 | 25 |
MgCl | magnesium monochloride | 1 | Σ | 455 | 25 | 26 | ||
SiCl | Clorosilylidyne | 1 | Σ | 526 | 531 | 1.011 | 26 | 27 |
BH2 | boron dihydride | 2 | A1 | 1127 | 954 | 0.846 | 27 | 28 |
AlH2 | aluminum dihydride | 1 | A1 | 1962 | 1770 | 0.902 | 28 | 29 |
2 | A1 | 825 | 760 | 0.921 | 28 | 30 | ||
3 | B2 | 1975 | 1807 | 0.915 | 28 | 31 | ||
PH2 | Phosphino radical | 1 | A1 | 2553 | 2310 | 0.905 | 29 | 32 |
2 | A1 | 1241 | 1102 | 0.888 | 29 | 33 | ||
HCO | Formyl radical | 1 | A' | 3036 | 2434 | 0.802 | 30 | 34 |
2 | A' | 2139 | 1868 | 0.873 | 30 | 35 | ||
3 | A' | 1262 | 1081 | 0.857 | 30 | 36 | ||
HO2 | Hydroperoxy radical | 1 | A' | 4087 | 3436 | 0.841 | 31 | 37 |
2 | A' | 1601 | 1392 | 0.869 | 31 | 38 | ||
3 | A' | 1251 | 1098 | 0.877 | 31 | 39 | ||
NF2 | Difluoroamino radical | 1 | A1 | 1252 | 1075 | 0.859 | 32 | 40 |
2 | A1 | 653 | 573 | 0.878 | 32 | 41 | ||
3 | B2 | 1168 | 942 | 0.807 | 32 | 42 | ||
OClO | Chlorine dioxide | 1 | A1 | 1060 | 946 | 0.892 | 33 | 43 |
2 | A1 | 509 | 448 | 0.880 | 33 | 44 | ||
3 | B2 | 1257 | 1110 | 0.883 | 33 | 45 | ||
ClS2 | Sulfur chloride | 1 | A' | 593 | 662 | 1.116 | 34 | 46 |
2 | A' | 525 | 450 | 0.857 | 34 | 47 | ||
3 | A' | 239 | 196 | 0.819 | 34 | 48 | ||
SiH3 | Silyl radical | 1 | A1 | 2364 | 2136 | 0.904 | 35 | 49 |
2 | A1 | 901 | 728 | 0.808 | 35 | 50 | ||
3 | E | 2383 | 2185 | 0.917 | 35 | 51 | ||
4 | E | 1018 | 922 | 0.906 | 35 | 52 | ||
CF3 | Trifluoromethyl radical | 1 | A1 | 1206 | 1089 | 0.903 | 36 | 53 |
2 | A1 | 756 | 701 | 0.927 | 36 | 54 | ||
3 | E | 1416 | 1260 | 0.890 | 36 | 55 | ||
4 | E | 550 | 509 | 0.925 | 36 | 56 | ||
C3H3 | Propargyl radical | 1 | A1 | 3638 | 3322 | 0.913 | 37 | 57 |
6 | B1 | 765 | 687 | 0.898 | 37 | 58 | ||
7 | B1 | 519 | 490 | 0.945 | 37 | 59 |
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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 |