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 | ||
0.964 ± 0.012 | 24 | 114 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4420 | 4161 | 0.941 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1412 | 1360 | 0.963 | 2 | 2 |
Na2 | Sodium diatomic | 1 | Σg | 161 | 158 | 0.982 | 3 | 3 |
N2 | Nitrogen diatomic | 1 | Σg | 2446 | 2330 | 0.952 | 4 | 4 |
OH | Hydroxyl radical | 1 | Σ | 3721 | 3570 | 0.959 | 5 | 5 |
CO | Carbon monoxide | 1 | Σ | 2217 | 2143 | 0.967 | 6 | 6 |
HF | Hydrogen fluoride | 1 | Σ | 4092 | 3961 | 0.968 | 7 | 7 |
F2 | Fluorine diatomic | 1 | Σg | 1039 | 894 | 0.861 | 8 | 8 |
HCl | Hydrogen chloride | 1 | Σ | 2947 | 2886 | 0.979 | 9 | 9 |
Cl2 | Chlorine diatomic | 1 | Σg | 541 | 554 | 1.026 | 10 | 10 |
H2O | Water | 1 | A1 | 3827 | 3657 | 0.956 | 11 | 11 |
2 | A1 | 1626 | 1595 | 0.981 | 11 | 12 | ||
3 | B2 | 3928 | 3756 | 0.956 | 11 | 13 | ||
CO2 | Carbon dioxide | 1 | Σg | 1374 | 1333 | 0.970 | 12 | 14 |
2 | Σu | 2414 | 2349 | 0.973 | 12 | 15 | ||
3 | Πu | 679 | 667 | 0.982 | 12 | 16 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1178 | 1151 | 0.977 | 13 | 17 |
2 | A1 | 519 | 518 | 0.998 | 13 | 18 | ||
3 | B2 | 1377 | 1362 | 0.989 | 13 | 19 | ||
C2H2 | Acetylene | 1 | Σg | 3508 | 3374 | 0.962 | 14 | 20 |
2 | Σg | 2066 | 1974 | 0.955 | 14 | 21 | ||
3 | Σu | 3409 | 3289 | 0.965 | 14 | 22 | ||
4 | Πg | 660 | 612 | 0.928 | 14 | 23 | ||
5 | Πu | 765 | 730 | 0.954 | 14 | 24 | ||
NH3 | Ammonia | 1 | A1 | 3475 | 3337 | 0.960 | 15 | 25 |
2 | A1 | 1024 | 950 | 0.928 | 15 | 26 | ||
3 | E | 3595 | 3444 | 0.958 | 15 | 27 | ||
4 | E | 1663 | 1627 | 0.978 | 15 | 28 | ||
H2CO | Formaldehyde | 1 | A1 | 2884 | 2782 | 0.965 | 16 | 29 |
2 | A1 | 1822 | 1746 | 0.959 | 16 | 30 | ||
3 | A1 | 1532 | 1500 | 0.979 | 16 | 31 | ||
4 | B1 | 1201 | 1167 | 0.972 | 16 | 32 | ||
5 | B2 | 2941 | 2843 | 0.967 | 16 | 33 | ||
6 | B2 | 1266 | 1249 | 0.987 | 16 | 34 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 886 | 888 | 1.002 | 17 | 35 |
2 | A2" | 685 | 691 | 1.009 | 17 | 36 | ||
3 | E' | 1445 | 1449 | 1.003 | 17 | 37 | ||
4 | E' | 475 | 480 | 1.010 | 17 | 38 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 680 | 690 | 1.015 | 18 | 39 |
2 | A2" | 290 | 297 | 1.026 | 18 | 40 | ||
3 | E' | 941 | 935 | 0.994 | 18 | 41 | ||
4 | E' | 236 | 263 | 1.114 | 18 | 42 | ||
CH4 | Methane | 1 | A1 | 3027 | 2917 | 0.964 | 19 | 43 |
2 | E | 1560 | 1534 | 0.983 | 19 | 44 | ||
3 | T2 | 3130 | 3019 | 0.964 | 19 | 45 | ||
4 | T2 | 1342 | 1306 | 0.973 | 19 | 46 | ||
HCOOH | Formic acid | 1 | A' | 3741 | 3570 | 0.954 | 20 | 47 |
2 | A' | 3049 | 2943 | 0.965 | 20 | 48 | ||
3 | A' | 1818 | 1770 | 0.973 | 20 | 49 | ||
4 | A' | 1404 | 1387 | 0.988 | 20 | 50 | ||
5 | A' | 1300 | 1229 | 0.945 | 20 | 51 | ||
6 | A' | 1126 | 1105 | 0.981 | 20 | 52 | ||
7 | A' | 630 | 625 | 0.992 | 20 | 53 | ||
8 | A" | 1054 | 1033 | 0.980 | 20 | 54 | ||
9 | A" | 678 | 638 | 0.941 | 20 | 55 | ||
C2H4 | Ethylene | 1 | Ag | 3140 | 3026 | 0.964 | 21 | 56 |
2 | Ag | 1689 | 1623 | 0.961 | 21 | 57 | ||
3 | Ag | 1381 | 1342 | 0.972 | 21 | 58 | ||
4 | Au | 1063 | 1023 | 0.962 | 21 | 59 | ||
5 | B1u | 3126 | 2989 | 0.956 | 21 | 60 | ||
6 | B1u | 1479 | 1444 | 0.976 | 21 | 61 | ||
7 | B2g | 986 | 940 | 0.953 | 21 | 62 | ||
8 | B2u | 3225 | 3105 | 0.963 | 21 | 63 | ||
9 | B2u | 837 | 826 | 0.987 | 21 | 64 | ||
10 | B3g | 3197 | 3086 | 0.965 | 21 | 65 | ||
11 | B3g | 1246 | 1217 | 0.976 | 21 | 66 | ||
12 | B3u | 979 | 949 | 0.970 | 21 | 67 | ||
C2H6 | Ethane | 1 | A1g | 3026 | 2954 | 0.976 | 22 | 68 |
2 | A1g | 1422 | 1388 | 0.976 | 22 | 69 | ||
3 | A1g | 996 | 995 | 0.999 | 22 | 70 | ||
4 | A1u | 305 | 289 | 0.947 | 22 | 71 | ||
5 | A2u | 3026 | 2896 | 0.957 | 22 | 72 | ||
6 | A2u | 1413 | 1379 | 0.976 | 22 | 73 | ||
7 | Eg | 3071 | 2969 | 0.967 | 22 | 74 | ||
8 | Eg | 1504 | 1468 | 0.976 | 22 | 75 | ||
9 | Eg | 1222 | 1190 | 0.974 | 22 | 76 | ||
10 | Eu | 3096 | 2985 | 0.964 | 22 | 77 | ||
11 | Eu | 1507 | 1469 | 0.975 | 22 | 78 | ||
12 | Eu | 826 | 822 | 0.995 | 22 | 79 | ||
C3H6 | Cyclopropane | 1 | A1' | 3133 | 3038 | 0.970 | 23 | 80 |
2 | A1' | 1521 | 1479 | 0.972 | 23 | 81 | ||
3 | A1' | 1211 | 1188 | 0.981 | 23 | 82 | ||
4 | A1" | 1154 | 1126 | 0.976 | 23 | 83 | ||
5 | A2' | 1096 | 1070 | 0.976 | 23 | 84 | ||
6 | A2" | 3221 | 3103 | 0.963 | 23 | 85 | ||
7 | A2" | 862 | 854 | 0.990 | 23 | 86 | ||
8 | E' | 3126 | 3025 | 0.968 | 23 | 87 | ||
9 | E' | 1479 | 1438 | 0.973 | 23 | 88 | ||
10 | E' | 1054 | 1029 | 0.976 | 23 | 89 | ||
11 | E' | 879 | 866 | 0.985 | 23 | 90 | ||
12 | E" | 3200 | 3082 | 0.963 | 23 | 91 | ||
13 | E" | 1214 | 1188 | 0.979 | 23 | 92 | ||
14 | E" | 743 | 739 | 0.994 | 23 | 93 | ||
CH2CHCH3 | Propene | 1 | A' | 3210 | 3090 | 0.963 | 24 | 94 |
2 | A' | 3130 | 3013 | 0.963 | 24 | 95 | ||
3 | A' | 3123 | 2991 | 0.958 | 24 | 96 | ||
4 | A' | 3093 | 2954 | 0.955 | 24 | 97 | ||
5 | A' | 3015 | 2871 | 0.952 | 24 | 98 | ||
6 | A' | 1709 | 1650 | 0.966 | 24 | 99 | ||
7 | A' | 1496 | 1470 | 0.983 | 24 | 100 | ||
8 | A' | 1454 | 1420 | 0.977 | 24 | 101 | ||
9 | A' | 1410 | 1378 | 0.978 | 24 | 102 | ||
10 | A' | 1332 | 1297 | 0.973 | 24 | 103 | ||
11 | A' | 1193 | 1171 | 0.982 | 24 | 104 | ||
12 | A' | 952 | 963 | 1.012 | 24 | 105 | ||
13 | A' | 923 | 920 | 0.996 | 24 | 106 | ||
14 | A' | 428 | 428 | 1.000 | 24 | 107 | ||
15 | A" | 3059 | 2954 | 0.966 | 24 | 108 | ||
16 | A" | 1481 | 1443 | 0.974 | 24 | 109 | ||
17 | A" | 1075 | 1045 | 0.972 | 24 | 110 | ||
18 | A" | 1030 | 991 | 0.962 | 24 | 111 | ||
19 | A" | 951 | 912 | 0.959 | 24 | 112 | ||
20 | A" | 593 | 578 | 0.974 | 24 | 113 | ||
21 | A" | 208 | 174 | 0.836 | 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 |