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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 | ||
0.894 ± 0.059 | 22 | 104 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 5110 | 4161 | 0.814 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1733 | 1360 | 0.784 | 2 | 2 |
N2 | Nitrogen diatomic | 1 | Σg | 2373 | 2330 | 0.982 | 3 | 3 |
OH | Hydroxyl radical | 1 | Σ | 3671 | 3570 | 0.972 | 4 | 4 |
CO | Carbon monoxide | 1 | Σ | 2307 | 2143 | 0.929 | 5 | 5 |
HF | Hydrogen fluoride | 1 | Σ | 3954 | 3961 | 1.002 | 6 | 6 |
F2 | Fluorine diatomic | 1 | Σg | 1303 | 894 | 0.686 | 7 | 7 |
HCl | Hydrogen chloride | 1 | Σ | 3126 | 2886 | 0.923 | 8 | 8 |
Cl2 | Chlorine diatomic | 1 | Σg | 594 | 554 | 0.933 | 9 | 9 |
H2O | Water | 1 | A1 | 3671 | 3657 | 0.996 | 10 | 10 |
2 | A1 | 2056 | 1595 | 0.776 | 10 | 11 | ||
3 | B2 | 3917 | 3756 | 0.959 | 10 | 12 | ||
CO2 | Carbon dioxide | 1 | Σg | 1369 | 1333 | 0.974 | 11 | 13 |
2 | Σu | 2525 | 2349 | 0.930 | 11 | 14 | ||
3 | Πu | 463 | 667 | 1.440 | 11 | 15 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1069 | 1151 | 1.077 | 12 | 16 |
2 | A1 | 438 | 518 | 1.183 | 12 | 17 | ||
3 | B2 | 1755 | 1362 | 0.776 | 12 | 18 | ||
C2H2 | Acetylene | 1 | Σg | 3778 | 3374 | 0.893 | 13 | 19 |
2 | Σg | 2255 | 1974 | 0.875 | 13 | 20 | ||
3 | Σu | 3648 | 3289 | 0.902 | 13 | 21 | ||
4 | Πg | 768 | 612 | 0.796 | 13 | 22 | ||
5 | Πu | 857 | 730 | 0.852 | 13 | 23 | ||
NH3 | Ammonia | 1 | A1 | 3454 | 3337 | 0.966 | 14 | 24 |
2 | A1 | 1480 | 950 | 0.642 | 14 | 25 | ||
3 | E | 3713 | 3444 | 0.927 | 14 | 26 | ||
4 | E | 1965 | 1627 | 0.828 | 14 | 27 | ||
H2CO | Formaldehyde | 1 | A1 | 3258 | 2782 | 0.854 | 15 | 28 |
2 | A1 | 1786 | 1746 | 0.978 | 15 | 29 | ||
3 | A1 | 1610 | 1500 | 0.932 | 15 | 30 | ||
4 | B1 | 1090 | 1167 | 1.071 | 15 | 31 | ||
5 | B2 | 3390 | 2843 | 0.839 | 15 | 32 | ||
6 | B2 | 1285 | 1249 | 0.972 | 15 | 33 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 940 | 888 | 0.944 | 16 | 34 |
2 | A2" | 661 | 691 | 1.045 | 16 | 35 | ||
3 | E' | 1615 | 1449 | 0.897 | 16 | 36 | ||
4 | E' | 497 | 480 | 0.966 | 16 | 37 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 731 | 690 | 0.944 | 17 | 38 |
2 | A2" | 269 | 297 | 1.106 | 17 | 39 | ||
3 | E' | 1082 | 935 | 0.864 | 17 | 40 | ||
4 | E' | 246 | 263 | 1.068 | 17 | 41 | ||
CH4 | Methane | 1 | A1 | 3293 | 2917 | 0.886 | 18 | 42 |
2 | E | 1779 | 1534 | 0.862 | 18 | 43 | ||
3 | T2 | 3534 | 3019 | 0.854 | 18 | 44 | ||
4 | T2 | 1555 | 1306 | 0.840 | 18 | 45 | ||
C2H4 | Ethylene | 1 | Ag | 3432 | 3026 | 0.882 | 19 | 46 |
2 | Ag | 1810 | 1623 | 0.897 | 19 | 47 | ||
3 | Ag | 1469 | 1342 | 0.914 | 19 | 48 | ||
4 | Au | 1156 | 1023 | 0.885 | 19 | 49 | ||
5 | B1u | 3409 | 2989 | 0.877 | 19 | 50 | ||
6 | B1u | 1620 | 1444 | 0.891 | 19 | 51 | ||
7 | B2g | 984 | 940 | 0.955 | 19 | 52 | ||
8 | B2u | 3570 | 3105 | 0.870 | 19 | 53 | ||
9 | B2u | 874 | 826 | 0.945 | 19 | 54 | ||
10 | B3g | 3558 | 3086 | 0.867 | 19 | 55 | ||
11 | B3g | 1348 | 1217 | 0.903 | 19 | 56 | ||
12 | B3u | 1017 | 949 | 0.934 | 19 | 57 | ||
C2H6 | Ethane | 1 | A1g | 3325 | 2954 | 0.888 | 20 | 58 |
2 | A1g | 1624 | 1388 | 0.855 | 20 | 59 | ||
3 | A1g | 1111 | 995 | 0.896 | 20 | 60 | ||
4 | A1u | 298 | 289 | 0.970 | 20 | 61 | ||
5 | A2u | 3327 | 2896 | 0.871 | 20 | 62 | ||
6 | A2u | 1588 | 1379 | 0.868 | 20 | 63 | ||
7 | Eg | 3486 | 2969 | 0.852 | 20 | 64 | ||
8 | Eg | 1705 | 1468 | 0.861 | 20 | 65 | ||
9 | Eg | 1354 | 1190 | 0.879 | 20 | 66 | ||
10 | Eu | 3497 | 2985 | 0.853 | 20 | 67 | ||
11 | Eu | 1721 | 1469 | 0.853 | 20 | 68 | ||
12 | Eu | 909 | 822 | 0.905 | 20 | 69 | ||
C3H6 | Cyclopropane | 1 | A1' | 3419 | 3038 | 0.888 | 21 | 70 |
2 | A1' | 1676 | 1479 | 0.883 | 21 | 71 | ||
3 | A1' | 1313 | 1188 | 0.905 | 21 | 72 | ||
4 | A1" | 1278 | 1126 | 0.881 | 21 | 73 | ||
5 | A2' | 1232 | 1070 | 0.869 | 21 | 74 | ||
6 | A2" | 3559 | 3103 | 0.872 | 21 | 75 | ||
7 | A2" | 888 | 854 | 0.962 | 21 | 76 | ||
8 | E' | 3406 | 3025 | 0.888 | 21 | 77 | ||
9 | E' | 1622 | 1438 | 0.886 | 21 | 78 | ||
10 | E' | 1258 | 1029 | 0.818 | 21 | 79 | ||
11 | E' | 1013 | 866 | 0.855 | 21 | 80 | ||
12 | E" | 3553 | 3082 | 0.867 | 21 | 81 | ||
13 | E" | 1322 | 1188 | 0.898 | 21 | 82 | ||
14 | E" | 815 | 739 | 0.907 | 21 | 83 | ||
CH2CHCH3 | Propene | 1 | A' | 3561 | 3090 | 0.868 | 22 | 84 |
2 | A' | 3491 | 3013 | 0.863 | 22 | 85 | ||
3 | A' | 3460 | 2991 | 0.865 | 22 | 86 | ||
4 | A' | 3415 | 2954 | 0.865 | 22 | 87 | ||
5 | A' | 3315 | 2871 | 0.866 | 22 | 88 | ||
6 | A' | 1836 | 1650 | 0.899 | 22 | 89 | ||
7 | A' | 1702 | 1470 | 0.863 | 22 | 90 | ||
8 | A' | 1613 | 1420 | 0.881 | 22 | 91 | ||
9 | A' | 1577 | 1378 | 0.874 | 22 | 92 | ||
10 | A' | 1420 | 1297 | 0.913 | 22 | 93 | ||
11 | A' | 1290 | 1171 | 0.908 | 22 | 94 | ||
12 | A' | 1028 | 963 | 0.937 | 22 | 95 | ||
13 | A' | 997 | 920 | 0.922 | 22 | 96 | ||
14 | A' | 433 | 428 | 0.988 | 22 | 97 | ||
15 | A" | 3468 | 2954 | 0.852 | 22 | 98 | ||
16 | A" | 1697 | 1443 | 0.851 | 22 | 99 | ||
17 | A" | 1171 | 1045 | 0.893 | 22 | 100 | ||
18 | A" | 1110 | 991 | 0.893 | 22 | 101 | ||
19 | A" | 983 | 912 | 0.928 | 22 | 102 | ||
20 | A" | 606 | 578 | 0.954 | 22 | 103 | ||
21 | A" | 169 | 174 | 1.032 | 22 | 104 |
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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 |