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 | ||
0.956 ± 0.025 | 25 | 87 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4514 | 4161 | 0.922 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1447 | 1360 | 0.940 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 355 | 346 | 0.976 | 3 | 3 |
CH | Methylidyne | 1 | Σ | 2969 | 2733 | 0.921 | 4 | 4 |
1 | Σ | 3219 | 4 | 5 | ||||
N2 | Nitrogen diatomic | 1 | Σg | 2217 | 2330 | 1.051 | 5 | 6 |
1 | Σg | 1755 | 1733 | 0.988 | 5 | 7 | ||
PH | phosphorus monohydride | 1 | Σ | 2429 | 2276 | 0.937 | 6 | 8 |
1 | Σ | 2448 | 2319 | 0.947 | 6 | 9 | ||
OH | Hydroxyl radical | 1 | Σ | 3822 | 3570 | 0.934 | 7 | 10 |
BeO | beryllium oxide | 1 | Σ | 1427 | 1435 | 1.005 | 8 | 11 |
CO | Carbon monoxide | 1 | Σ | 2137 | 2143 | 1.003 | 9 | 12 |
HF | Hydrogen fluoride | 1 | Σ | 4148 | 3961 | 0.955 | 10 | 13 |
F2 | Fluorine diatomic | 1 | Σg | 1009 | 894 | 0.886 | 11 | 14 |
HCl | Hydrogen chloride | 1 | Σ | 3040 | 2886 | 0.949 | 12 | 15 |
AlCl | Aluminum monochloride | 1 | Σ | 509 | 478 | 0.938 | 13 | 16 |
BeH2 | beryllium dihydride | 2 | Σu | 2266 | 2159 | 0.953 | 14 | 17 |
3 | Πu | 716 | 698 | 0.975 | 14 | 18 | ||
H2O | Water | 1 | A1 | 3850 | 3657 | 0.950 | 15 | 19 |
2 | A1 | 1636 | 1595 | 0.975 | 15 | 20 | ||
3 | B2 | 3975 | 3756 | 0.945 | 15 | 21 | ||
CO2 | Carbon dioxide | 1 | Σg | 1342 | 1333 | 0.993 | 16 | 22 |
2 | Σu | 2426 | 2349 | 0.968 | 16 | 23 | ||
3 | Πu | 668 | 667 | 0.999 | 16 | 24 | ||
C2H2 | Acetylene | 1 | Σg | 3557 | 3374 | 0.949 | 17 | 25 |
2 | Σg | 1993 | 1974 | 0.991 | 17 | 26 | ||
3 | Σu | 3468 | 3289 | 0.948 | 17 | 27 | ||
4 | Πg | 661 | 612 | 0.926 | 17 | 28 | ||
5 | Πu | 768 | 730 | 0.951 | 17 | 29 | ||
NH3 | Ammonia | 1 | A1 | 3527 | 3337 | 0.946 | 18 | 30 |
2 | A1 | 1029 | 950 | 0.923 | 18 | 31 | ||
3 | E | 3677 | 3444 | 0.937 | 18 | 32 | ||
4 | E | 1673 | 1627 | 0.972 | 18 | 33 | ||
H2CO | Formaldehyde | 1 | A1 | 2986 | 2782 | 0.932 | 19 | 34 |
2 | A1 | 1771 | 1746 | 0.986 | 19 | 35 | ||
3 | A1 | 1549 | 1500 | 0.968 | 19 | 36 | ||
4 | B1 | 1204 | 1167 | 0.969 | 19 | 37 | ||
5 | B2 | 3063 | 2843 | 0.928 | 19 | 38 | ||
6 | B2 | 1276 | 1249 | 0.979 | 19 | 39 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 896 | 888 | 0.991 | 20 | 40 |
2 | A2" | 699 | 691 | 0.988 | 20 | 41 | ||
3 | E' | 1474 | 1449 | 0.983 | 20 | 42 | ||
4 | E' | 481 | 480 | 0.999 | 20 | 43 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 716 | 690 | 0.964 | 21 | 44 |
2 | A2" | 323 | 297 | 0.918 | 21 | 45 | ||
3 | E' | 982 | 935 | 0.952 | 21 | 46 | ||
4 | E' | 254 | 263 | 1.034 | 21 | 47 | ||
CH4 | Methane | 1 | A1 | 3081 | 2917 | 0.947 | 22 | 48 |
2 | E | 1589 | 1534 | 0.965 | 22 | 49 | ||
3 | T2 | 3220 | 3019 | 0.937 | 22 | 50 | ||
4 | T2 | 1354 | 1306 | 0.964 | 22 | 51 | ||
C2H4 | Ethylene | 1 | Ag | 3206 | 3026 | 0.944 | 23 | 52 |
2 | Ag | 1689 | 1623 | 0.961 | 23 | 53 | ||
3 | Ag | 1387 | 1342 | 0.968 | 23 | 54 | ||
4 | Au | 1080 | 1023 | 0.947 | 23 | 55 | ||
5 | B1u | 3189 | 2989 | 0.937 | 23 | 56 | ||
6 | B1u | 1486 | 1444 | 0.971 | 23 | 57 | ||
7 | B2g | 986 | 940 | 0.953 | 23 | 58 | ||
8 | B2u | 3306 | 3105 | 0.939 | 23 | 59 | ||
9 | B2u | 830 | 826 | 0.995 | 23 | 60 | ||
10 | B3g | 3280 | 3086 | 0.941 | 23 | 61 | ||
11 | B3g | 1247 | 1217 | 0.976 | 23 | 62 | ||
12 | B3u | 989 | 949 | 0.960 | 23 | 63 | ||
C2H6 | Ethane | 1 | A1g | 3089 | 2954 | 0.956 | 24 | 64 |
2 | A1g | 1435 | 1388 | 0.968 | 24 | 65 | ||
3 | A1g | 1034 | 995 | 0.962 | 24 | 66 | ||
4 | A1u | 316 | 289 | 0.914 | 24 | 67 | ||
5 | A2u | 3091 | 2896 | 0.937 | 24 | 68 | ||
6 | A2u | 1415 | 1379 | 0.975 | 24 | 69 | ||
7 | Eg | 3165 | 2969 | 0.938 | 24 | 70 | ||
8 | Eg | 1526 | 1468 | 0.962 | 24 | 71 | ||
9 | Eg | 1231 | 1190 | 0.966 | 24 | 72 | ||
10 | Eu | 3187 | 2985 | 0.937 | 24 | 73 | ||
11 | Eu | 1526 | 1469 | 0.962 | 24 | 74 | ||
12 | Eu | 826 | 822 | 0.995 | 24 | 75 | ||
C3H5 | Allyl radical | 1 | A1 | 3330 | 3114 | 0.935 | 25 | 76 |
2 | A1 | 3222 | 3048 | 0.946 | 25 | 77 | ||
4 | A1 | 1557 | 1488 | 0.956 | 25 | 78 | ||
5 | A1 | 1320 | 1245 | 0.943 | 25 | 79 | ||
6 | A1 | 1075 | 1066 | 0.991 | 25 | 80 | ||
7 | A1 | 438 | 427 | 0.974 | 25 | 81 | ||
9 | A2 | 606 | 549 | 0.906 | 25 | 82 | ||
10 | B1 | 1092 | 968 | 0.887 | 25 | 83 | ||
11 | B1 | 894 | 802 | 0.897 | 25 | 84 | ||
12 | B1 | 572 | 518 | 0.906 | 25 | 85 | ||
13 | B2 | 3329 | 3105 | 0.933 | 25 | 86 | ||
14 | B2 | 3214 | 3016 | 0.939 | 25 | 87 | ||
15 | B2 | 1519 | 1463 | 0.963 | 25 | 88 | ||
16 | B2 | 1433 | 1389 | 0.969 | 25 | 89 | ||
17 | B2 | 1144 | 1182 | 1.034 | 25 | 90 |
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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 |