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 | ||
0.890 ± 0.031 | 47 | 82 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
BeH | beryllium monohydride | 1 | Σ | 2168 | 1987 | 0.916 | 1 | 1 |
MgH | magnesium monohydride | 1 | Σ | 1577 | 1432 | 0.908 | 2 | 2 |
CH | Methylidyne | 1 | Σ | 3069 | 2733 | 0.891 | 3 | 3 |
SiH | Silylidyne | 1 | Σ | 2184 | 1971 | 0.903 | 4 | 4 |
NH | Imidogen | 1 | Σ | 3568 | 3126 | 0.876 | 5 | 5 |
CN | Cyano radical | 1 | Σ | 2474 | 2042 | 0.825 | 6 | 6 |
SiN | Silicon nitride | 1 | Σ | 1319 | 1138 | 0.863 | 7 | 7 |
PH | phosphorus monohydride | 1 | Σ | 2551 | 2276 | 0.892 | 8 | 8 |
CP | Carbon monophosphide | 1 | Σ | 1453 | 1226 | 0.844 | 9 | 9 |
OH | Hydroxyl radical | 1 | Σ | 4013 | 3570 | 0.890 | 10 | 10 |
LiO | lithium oxide | 1 | Σ | 888 | 799 | 0.900 | 11 | 11 |
BO | boron monoxide | 1 | Σ | 2112 | 1862 | 0.881 | 12 | 12 |
NaO | sodium monoxide | 1 | Σ | 525 | 13 | 13 | ||
HS | Mercapto radical | 1 | Σ | 2899 | 2599 | 0.896 | 14 | 14 |
BS | boron sulfide | 1 | Σ | 1269 | 1167 | 0.920 | 15 | 15 |
SO | Sulfur monoxide | 1 | Σ | 1318 | 1138 | 0.864 | 16 | 16 |
1 | Σ | 1328 | 1054 | 0.794 | 16 | 17 | ||
AlS | Aluminum sulfide | 1 | Σ | 681 | 610 | 0.896 | 17 | 18 |
S2 | Sulfur diatomic | 1 | Σg | 819 | 720 | 0.880 | 18 | 19 |
BeF | Beryllium monofluoride | 1 | Σ | 1318 | 19 | 20 | ||
CF | Fluoromethylidyne | 1 | Σ | 1410 | 1286 | 0.912 | 20 | 21 |
NF | nitrogen fluoride | 1 | Σ | 1266 | 1123 | 0.888 | 21 | 22 |
MgF | Magnesium monofluoride | 1 | Σ | 779 | 22 | 23 | ||
SiF | silicon monofluoride | 1 | Σ | 919 | 848 | 0.922 | 23 | 24 |
PF | phosphorus monofluoride | 1 | Σ | 912 | 838 | 0.919 | 24 | 25 |
SF | Monosulfur monofluoride | 1 | Σ | 921 | 829 | 0.900 | 25 | 26 |
BeCl | beryllium monochloride | 1 | Σ | 856 | 847 | 0.990 | 26 | 27 |
CCl | carbon monochloride | 1 | Σ | 872 | 866 | 0.993 | 27 | 28 |
ClF | Chlorine monofluoride | 1 | Σ | 914 | 773 | 0.846 | 28 | 29 |
MgCl | magnesium monochloride | 1 | Σ | 459 | 29 | 30 | ||
SiCl | Clorosilylidyne | 1 | Σ | 532 | 531 | 0.999 | 30 | 31 |
PCl | phosphorus chloride | 1 | Σ | 557 | 547 | 0.981 | 31 | 32 |
SCl | sulfur monochloride | 1 | Σ | 595 | 577 | 0.969 | 32 | 33 |
BH2 | boron dihydride | 2 | A1 | 1150 | 954 | 0.829 | 33 | 34 |
AlH2 | aluminum dihydride | 1 | A1 | 1970 | 1770 | 0.899 | 34 | 35 |
2 | A1 | 821 | 760 | 0.926 | 34 | 36 | ||
3 | B2 | 1984 | 1807 | 0.911 | 34 | 37 | ||
SiH2 | silicon dihydride | 1 | A1 | 2217 | 1996 | 0.900 | 35 | 38 |
2 | A1 | 1131 | 999 | 0.884 | 35 | 39 | ||
3 | B2 | 2206 | 1993 | 0.903 | 35 | 40 | ||
PH2 | Phosphino radical | 1 | A1 | 2582 | 2310 | 0.895 | 36 | 41 |
2 | A1 | 1258 | 1102 | 0.876 | 36 | 42 | ||
BeOH | beryllium monohydroxide | 2 | A' | 1303 | 1246 | 0.956 | 37 | 43 |
HCO | Formyl radical | 1 | A' | 3011 | 2434 | 0.809 | 38 | 44 |
2 | A' | 2155 | 1868 | 0.867 | 38 | 45 | ||
3 | A' | 1273 | 1081 | 0.849 | 38 | 46 | ||
HO2 | Hydroperoxy radical | 1 | A' | 4021 | 3436 | 0.854 | 39 | 47 |
2 | A' | 1625 | 1392 | 0.856 | 39 | 48 | ||
3 | A' | 1250 | 1098 | 0.878 | 39 | 49 | ||
NF2 | Difluoroamino radical | 1 | A1 | 1270 | 1075 | 0.846 | 40 | 50 |
2 | A1 | 653 | 573 | 0.877 | 40 | 51 | ||
3 | B2 | 1193 | 942 | 0.790 | 40 | 52 | ||
OClO | Chlorine dioxide | 1 | A1 | 1070 | 946 | 0.883 | 41 | 53 |
2 | A1 | 508 | 448 | 0.882 | 41 | 54 | ||
3 | B2 | 1275 | 1110 | 0.870 | 41 | 55 | ||
ClS2 | Sulfur chloride | 1 | A' | 598 | 662 | 1.106 | 42 | 56 |
2 | A' | 528 | 450 | 0.852 | 42 | 57 | ||
3 | A' | 241 | 196 | 0.812 | 42 | 58 | ||
SiH3 | Silyl radical | 1 | A1 | 2362 | 2136 | 0.904 | 43 | 59 |
2 | A1 | 899 | 728 | 0.810 | 43 | 60 | ||
3 | E | 2381 | 2185 | 0.918 | 43 | 61 | ||
4 | E | 1017 | 922 | 0.907 | 43 | 62 | ||
CF3 | Trifluoromethyl radical | 1 | A1 | 1220 | 1089 | 0.892 | 44 | 63 |
2 | A1 | 759 | 701 | 0.924 | 44 | 64 | ||
3 | E | 1442 | 1260 | 0.874 | 44 | 65 | ||
4 | E | 550 | 509 | 0.924 | 44 | 66 | ||
C3H3 | Propargyl radical | 1 | A1 | 3664 | 3322 | 0.907 | 45 | 67 |
6 | B1 | 755 | 687 | 0.911 | 45 | 68 | ||
7 | B1 | 483 | 490 | 1.014 | 45 | 69 | ||
C3H5 | Allyl radical | 1 | A1 | 3422 | 3114 | 0.910 | 46 | 70 |
2 | A1 | 3337 | 3048 | 0.914 | 46 | 71 | ||
4 | A1 | 1648 | 1488 | 0.903 | 46 | 72 | ||
5 | A1 | 1342 | 1245 | 0.928 | 46 | 73 | ||
6 | A1 | 1075 | 1066 | 0.991 | 46 | 74 | ||
7 | A1 | 451 | 427 | 0.946 | 46 | 75 | ||
9 | A2 | 572 | 549 | 0.959 | 46 | 76 | ||
10 | B1 | 1035 | 968 | 0.935 | 46 | 77 | ||
11 | B1 | 800 | 802 | 1.002 | 46 | 78 | ||
12 | B1 | 547 | 518 | 0.946 | 46 | 79 | ||
13 | B2 | 3418 | 3105 | 0.908 | 46 | 80 | ||
14 | B2 | 3324 | 3016 | 0.907 | 46 | 81 | ||
15 | B2 | 1638 | 1463 | 0.893 | 46 | 82 | ||
16 | B2 | 1538 | 1389 | 0.903 | 46 | 83 | ||
17 | B2 | 1252 | 1182 | 0.944 | 46 | 84 |
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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 |