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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 | ||
0.906 ± 0.024 | 24 | 114 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4586 | 4161 | 0.907 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1429 | 1360 | 0.952 | 2 | 2 |
Na2 | Sodium diatomic | 1 | Σg | 156 | 158 | 1.012 | 3 | 3 |
N2 | Nitrogen diatomic | 1 | Σg | 2727 | 2330 | 0.855 | 4 | 4 |
OH | Hydroxyl radical | 1 | Σ | 4059 | 3570 | 0.879 | 5 | 5 |
CO | Carbon monoxide | 1 | Σ | 2430 | 2143 | 0.882 | 6 | 6 |
HF | Hydrogen fluoride | 1 | Σ | 4491 | 3961 | 0.882 | 7 | 7 |
F2 | Fluorine diatomic | 1 | Σg | 1266 | 894 | 0.706 | 8 | 8 |
HCl | Hydrogen chloride | 1 | Σ | 3143 | 2886 | 0.918 | 9 | 9 |
Cl2 | Chlorine diatomic | 1 | Σg | 616 | 554 | 0.899 | 10 | 10 |
H2O | Water | 1 | A1 | 4147 | 3657 | 0.882 | 11 | 11 |
2 | A1 | 1745 | 1595 | 0.914 | 11 | 12 | ||
3 | B2 | 4247 | 3756 | 0.884 | 11 | 13 | ||
CO2 | Carbon dioxide | 1 | Σg | 1514 | 1333 | 0.881 | 12 | 14 |
2 | Σu | 2560 | 2349 | 0.917 | 12 | 15 | ||
3 | Πu | 780 | 667 | 0.855 | 12 | 16 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1387 | 1151 | 0.830 | 13 | 17 |
2 | A1 | 610 | 518 | 0.848 | 13 | 18 | ||
3 | B2 | 1593 | 1362 | 0.855 | 13 | 19 | ||
C2H2 | Acetylene | 1 | Σg | 3662 | 3374 | 0.921 | 14 | 20 |
2 | Σg | 2208 | 1974 | 0.894 | 14 | 21 | ||
3 | Σu | 3551 | 3289 | 0.926 | 14 | 22 | ||
4 | Πg | 807 | 612 | 0.758 | 14 | 23 | ||
5 | Πu | 865 | 730 | 0.844 | 14 | 24 | ||
NH3 | Ammonia | 1 | A1 | 3695 | 3337 | 0.903 | 15 | 25 |
2 | A1 | 1096 | 950 | 0.866 | 15 | 26 | ||
3 | E | 3820 | 3444 | 0.902 | 15 | 27 | ||
4 | E | 1786 | 1627 | 0.911 | 15 | 28 | ||
H2CO | Formaldehyde | 1 | A1 | 3085 | 2782 | 0.902 | 16 | 29 |
2 | A1 | 1998 | 1746 | 0.874 | 16 | 30 | ||
3 | A1 | 1649 | 1500 | 0.910 | 16 | 31 | ||
4 | B1 | 1337 | 1167 | 0.873 | 16 | 32 | ||
5 | B2 | 3155 | 2843 | 0.901 | 16 | 33 | ||
6 | B2 | 1369 | 1249 | 0.913 | 16 | 34 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 951 | 888 | 0.934 | 17 | 35 |
2 | A2" | 743 | 691 | 0.930 | 17 | 36 | ||
3 | E' | 1558 | 1449 | 0.930 | 17 | 37 | ||
4 | E' | 514 | 480 | 0.934 | 17 | 38 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 730 | 690 | 0.945 | 18 | 39 |
2 | A2" | 312 | 297 | 0.953 | 18 | 40 | ||
3 | E' | 1003 | 935 | 0.933 | 18 | 41 | ||
4 | E' | 253 | 263 | 1.041 | 18 | 42 | ||
CH4 | Methane | 1 | A1 | 3147 | 2917 | 0.927 | 19 | 43 |
2 | E | 1667 | 1534 | 0.920 | 19 | 44 | ||
3 | T2 | 3245 | 3019 | 0.930 | 19 | 45 | ||
4 | T2 | 1455 | 1306 | 0.898 | 19 | 46 | ||
HCOOH | Formic acid | 1 | A' | 4106 | 3570 | 0.869 | 20 | 47 |
2 | A' | 3239 | 2943 | 0.908 | 20 | 48 | ||
3 | A' | 1995 | 1770 | 0.887 | 20 | 49 | ||
4 | A' | 1533 | 1387 | 0.905 | 20 | 50 | ||
5 | A' | 1419 | 1229 | 0.866 | 20 | 51 | ||
6 | A' | 1258 | 1105 | 0.879 | 20 | 52 | ||
7 | A' | 696 | 625 | 0.898 | 20 | 53 | ||
8 | A" | 1192 | 1033 | 0.866 | 20 | 54 | ||
9 | A" | 691 | 638 | 0.923 | 20 | 55 | ||
C2H4 | Ethylene | 1 | Ag | 3289 | 3026 | 0.920 | 21 | 56 |
2 | Ag | 1815 | 1623 | 0.894 | 21 | 57 | ||
3 | Ag | 1474 | 1342 | 0.911 | 21 | 58 | ||
4 | Au | 1139 | 1023 | 0.898 | 21 | 59 | ||
5 | B1u | 3268 | 2989 | 0.914 | 21 | 60 | ||
6 | B1u | 1590 | 1444 | 0.908 | 21 | 61 | ||
7 | B2g | 1105 | 940 | 0.850 | 21 | 62 | ||
8 | B2u | 3370 | 3105 | 0.921 | 21 | 63 | ||
9 | B2u | 891 | 826 | 0.927 | 21 | 64 | ||
10 | B3g | 3342 | 3086 | 0.923 | 21 | 65 | ||
11 | B3g | 1343 | 1217 | 0.906 | 21 | 66 | ||
12 | B3u | 1085 | 949 | 0.875 | 21 | 67 | ||
C2H6 | Ethane | 1 | A1g | 3156 | 2954 | 0.936 | 22 | 68 |
2 | A1g | 1549 | 1388 | 0.896 | 22 | 69 | ||
3 | A1g | 1049 | 995 | 0.948 | 22 | 70 | ||
4 | A1u | 328 | 289 | 0.881 | 22 | 71 | ||
5 | A2u | 3149 | 2896 | 0.920 | 22 | 72 | ||
6 | A2u | 1522 | 1379 | 0.906 | 22 | 73 | ||
7 | Eg | 3193 | 2969 | 0.930 | 22 | 74 | ||
8 | Eg | 1615 | 1468 | 0.909 | 22 | 75 | ||
9 | Eg | 1323 | 1190 | 0.899 | 22 | 76 | ||
10 | Eu | 3221 | 2985 | 0.927 | 22 | 77 | ||
11 | Eu | 1619 | 1469 | 0.907 | 22 | 78 | ||
12 | Eu | 881 | 822 | 0.933 | 22 | 79 | ||
C3H6 | Cyclopropane | 1 | A1' | 3274 | 3038 | 0.928 | 23 | 80 |
2 | A1' | 1652 | 1479 | 0.895 | 23 | 81 | ||
3 | A1' | 1282 | 1188 | 0.927 | 23 | 82 | ||
4 | A1" | 1254 | 1126 | 0.898 | 23 | 83 | ||
5 | A2' | 1212 | 1070 | 0.883 | 23 | 84 | ||
6 | A2" | 3358 | 3103 | 0.924 | 23 | 85 | ||
7 | A2" | 914 | 854 | 0.934 | 23 | 86 | ||
8 | E' | 3260 | 3025 | 0.928 | 23 | 87 | ||
9 | E' | 1594 | 1438 | 0.902 | 23 | 88 | ||
10 | E' | 1169 | 1029 | 0.880 | 23 | 89 | ||
11 | E' | 941 | 866 | 0.920 | 23 | 90 | ||
12 | E" | 3334 | 3082 | 0.924 | 23 | 91 | ||
13 | E" | 1314 | 1188 | 0.904 | 23 | 92 | ||
14 | E" | 795 | 739 | 0.930 | 23 | 93 | ||
CH2CHCH3 | Propene | 1 | A' | 3353 | 3090 | 0.921 | 24 | 94 |
2 | A' | 3280 | 3013 | 0.918 | 24 | 95 | ||
3 | A' | 3269 | 2991 | 0.915 | 24 | 96 | ||
4 | A' | 3226 | 2954 | 0.916 | 24 | 97 | ||
5 | A' | 3151 | 2871 | 0.911 | 24 | 98 | ||
6 | A' | 1840 | 1650 | 0.897 | 24 | 99 | ||
7 | A' | 1611 | 1470 | 0.912 | 24 | 100 | ||
8 | A' | 1571 | 1420 | 0.904 | 24 | 101 | ||
9 | A' | 1529 | 1378 | 0.901 | 24 | 102 | ||
10 | A' | 1429 | 1297 | 0.908 | 24 | 103 | ||
11 | A' | 1285 | 1171 | 0.911 | 24 | 104 | ||
12 | A' | 1021 | 963 | 0.944 | 24 | 105 | ||
13 | A' | 974 | 920 | 0.945 | 24 | 106 | ||
14 | A' | 454 | 428 | 0.942 | 24 | 107 | ||
15 | A" | 3194 | 2954 | 0.925 | 24 | 108 | ||
16 | A" | 1598 | 1443 | 0.903 | 24 | 109 | ||
17 | A" | 1178 | 1045 | 0.887 | 24 | 110 | ||
18 | A" | 1115 | 991 | 0.889 | 24 | 111 | ||
19 | A" | 1064 | 912 | 0.858 | 24 | 112 | ||
20 | A" | 641 | 578 | 0.901 | 24 | 113 | ||
21 | A" | 219 | 174 | 0.793 | 24 | 114 |
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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 |