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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 | ||
0.966 ± 0.023 | 40 | 108 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4404 | 4161 | 0.945 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1412 | 1360 | 0.963 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 372 | 346 | 0.932 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1421 | 1133 | 0.798 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 249 | 158 | 0.634 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2053 | 1987 | 0.968 | 6 | 6 |
C2 | Carbon diatomic | 1 | Σg | 1869 | 1827 | 0.978 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2369 | 2330 | 0.984 | 8 | 8 |
1 | Σg | 1753 | 1733 | 0.989 | 8 | 9 | ||
PH | phosphorus monohydride | 1 | Σ | 2362 | 2276 | 0.964 | 9 | 10 |
1 | Σ | 2379 | 2319 | 0.975 | 9 | 11 | ||
P2 | Phosphorus diatomic | 1 | Σg | 784 | 775 | 0.989 | 10 | 12 |
OH | Hydroxyl radical | 1 | Σ | 3752 | 3570 | 0.951 | 11 | 13 |
BeO | beryllium oxide | 1 | Σ | 1490 | 1435 | 0.962 | 12 | 14 |
CO | Carbon monoxide | 1 | Σ | 2177 | 2143 | 0.984 | 13 | 15 |
1 | Σ | 1809 | 13 | 16 | ||||
HS | Mercapto radical | 1 | Σ | 2693 | 2599 | 0.965 | 14 | 17 |
SO | Sulfur monoxide | 1 | Σ | 1156 | 1138 | 0.985 | 15 | 18 |
1 | Σ | 1100 | 1054 | 0.958 | 15 | 19 | ||
HF | Hydrogen fluoride | 1 | Σ | 4167 | 3961 | 0.951 | 16 | 20 |
F2 | Fluorine diatomic | 1 | Σg | 925 | 894 | 0.966 | 17 | 21 |
SF | Monosulfur monofluoride | 1 | Σ | 845 | 829 | 0.981 | 18 | 22 |
HCl | Hydrogen chloride | 1 | Σ | 2998 | 2886 | 0.963 | 19 | 23 |
NaCl | Sodium Chloride | 1 | Σ | 329 | 361 | 1.097 | 20 | 24 |
AlCl | Aluminum monochloride | 1 | Σ | 507 | 478 | 0.942 | 21 | 25 |
SCl | sulfur monochloride | 1 | Σ | 578 | 577 | 0.998 | 22 | 26 |
Cl2 | Chlorine diatomic | 1 | Σg | 556 | 554 | 0.996 | 23 | 27 |
BeH2 | beryllium dihydride | 2 | Σu | 2238 | 2159 | 0.965 | 24 | 28 |
3 | Πu | 699 | 698 | 0.999 | 24 | 29 | ||
SiH2 | silicon dihydride | 1 | A1 | 2124 | 1996 | 0.940 | 25 | 30 |
2 | A1 | 1035 | 999 | 0.965 | 25 | 31 | ||
3 | B2 | 2120 | 1993 | 0.940 | 25 | 32 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3447 | 3312 | 0.961 | 26 | 33 |
2 | Σ | 2134 | 2089 | 0.979 | 26 | 34 | ||
3 | Π | 722 | 712 | 0.986 | 26 | 35 | ||
H2O | Water | 1 | A1 | 3854 | 3657 | 0.949 | 27 | 36 |
2 | A1 | 1663 | 1595 | 0.959 | 27 | 37 | ||
3 | B2 | 3960 | 3756 | 0.948 | 27 | 38 | ||
CO2 | Carbon dioxide | 1 | Σg | 1360 | 1333 | 0.980 | 28 | 39 |
2 | Σu | 2411 | 2349 | 0.974 | 28 | 40 | ||
3 | Πu | 673 | 667 | 0.991 | 28 | 41 | ||
N2O | Nitrous oxide | 1 | Σ | 2306 | 2224 | 0.965 | 29 | 42 |
2 | Σ | 1313 | 1285 | 0.979 | 29 | 43 | ||
3 | Π | 611 | 589 | 0.964 | 29 | 44 | ||
BH3 | boron trihydride | 2 | A2" | 1167 | 1148 | 0.983 | 30 | 45 |
3 | E' | 2719 | 2602 | 0.957 | 30 | 46 | ||
4 | E' | 1232 | 1197 | 0.971 | 30 | 47 | ||
C2H2 | Acetylene | 1 | Σg | 3511 | 3374 | 0.961 | 31 | 48 |
2 | Σg | 2013 | 1974 | 0.981 | 31 | 49 | ||
3 | Σu | 3417 | 3289 | 0.962 | 31 | 50 | ||
4 | Πg | 597 | 612 | 1.026 | 31 | 51 | ||
5 | Πu | 756 | 730 | 0.966 | 31 | 52 | ||
NH3 | Ammonia | 1 | A1 | 3495 | 3337 | 0.955 | 32 | 53 |
2 | A1 | 1082 | 950 | 0.878 | 32 | 54 | ||
3 | E | 3622 | 3444 | 0.951 | 32 | 55 | ||
4 | E | 1685 | 1627 | 0.965 | 32 | 56 | ||
H2CO | Formaldehyde | 1 | A1 | 2945 | 2782 | 0.945 | 33 | 57 |
2 | A1 | 1791 | 1746 | 0.975 | 33 | 58 | ||
3 | A1 | 1544 | 1500 | 0.971 | 33 | 59 | ||
4 | B1 | 1195 | 1167 | 0.976 | 33 | 60 | ||
5 | B2 | 3015 | 2843 | 0.943 | 33 | 61 | ||
6 | B2 | 1278 | 1249 | 0.977 | 33 | 62 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 903 | 888 | 0.983 | 34 | 63 |
2 | A2" | 702 | 691 | 0.984 | 34 | 64 | ||
3 | E' | 1492 | 1449 | 0.971 | 34 | 65 | ||
4 | E' | 486 | 480 | 0.988 | 34 | 66 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 731 | 690 | 0.945 | 35 | 67 |
2 | A2" | 315 | 297 | 0.942 | 35 | 68 | ||
3 | E' | 1012 | 935 | 0.924 | 35 | 69 | ||
4 | E' | 262 | 263 | 1.003 | 35 | 70 | ||
CH4 | Methane | 1 | A1 | 3049 | 2917 | 0.957 | 36 | 71 |
2 | E | 1575 | 1534 | 0.974 | 36 | 72 | ||
3 | T2 | 3170 | 3019 | 0.952 | 36 | 73 | ||
4 | T2 | 1348 | 1306 | 0.969 | 36 | 74 | ||
C2H4 | Ethylene | 1 | Ag | 3169 | 3026 | 0.955 | 37 | 75 |
2 | Ag | 1680 | 1623 | 0.966 | 37 | 76 | ||
3 | Ag | 1373 | 1342 | 0.977 | 37 | 77 | ||
4 | Au | 1052 | 1023 | 0.973 | 37 | 78 | ||
5 | B1u | 3153 | 2989 | 0.948 | 37 | 79 | ||
6 | B1u | 1479 | 1444 | 0.976 | 37 | 80 | ||
7 | B2g | 958 | 940 | 0.981 | 37 | 81 | ||
8 | B2u | 3260 | 3105 | 0.952 | 37 | 82 | ||
9 | B2u | 824 | 826 | 1.003 | 37 | 83 | ||
10 | B3g | 3234 | 3086 | 0.954 | 37 | 84 | ||
11 | B3g | 1242 | 1217 | 0.980 | 37 | 85 | ||
12 | B3u | 973 | 949 | 0.976 | 37 | 86 | ||
CH3OH | Methyl alcohol | 1 | A' | 3882 | 3681 | 0.948 | 38 | 87 |
2 | A' | 3145 | 3000 | 0.954 | 38 | 88 | ||
3 | A' | 3028 | 2844 | 0.939 | 38 | 89 | ||
4 | A' | 1528 | 1477 | 0.967 | 38 | 90 | ||
5 | A' | 1492 | 1455 | 0.975 | 38 | 91 | ||
6 | A' | 1390 | 1345 | 0.968 | 38 | 92 | ||
7 | A' | 1098 | 1060 | 0.965 | 38 | 93 | ||
8 | A' | 1069 | 1033 | 0.966 | 38 | 94 | ||
9 | A" | 3085 | 2960 | 0.959 | 38 | 95 | ||
10 | A" | 1516 | 1477 | 0.974 | 38 | 96 | ||
11 | A" | 1187 | 1165 | 0.981 | 38 | 97 | ||
12 | A" | 297 | 200 | 0.674 | 38 | 98 | ||
C2H6 | Ethane | 1 | A1g | 3052 | 2954 | 0.968 | 39 | 99 |
2 | A1g | 1433 | 1388 | 0.968 | 39 | 100 | ||
3 | A1g | 1021 | 995 | 0.975 | 39 | 101 | ||
4 | A1u | 307 | 289 | 0.941 | 39 | 102 | ||
5 | A2u | 3052 | 2896 | 0.949 | 39 | 103 | ||
6 | A2u | 1412 | 1379 | 0.976 | 39 | 104 | ||
7 | Eg | 3112 | 2969 | 0.954 | 39 | 105 | ||
8 | Eg | 1517 | 1468 | 0.968 | 39 | 106 | ||
9 | Eg | 1230 | 1190 | 0.967 | 39 | 107 | ||
10 | Eu | 3135 | 2985 | 0.952 | 39 | 108 | ||
11 | Eu | 1517 | 1469 | 0.968 | 39 | 109 | ||
12 | Eu | 826 | 822 | 0.995 | 39 | 110 |
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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 |