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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 | ||
0.953 ± 0.013 | 60 | 125 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4401 | 4161 | 0.945 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1389 | 1360 | 0.979 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 346 | 346 | 1.000 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1133 | 1133 | 1.000 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 152 | 158 | 1.039 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2056 | 1987 | 0.967 | 6 | 6 |
MgH | magnesium monohydride | 1 | Σ | 1492 | 1432 | 0.960 | 7 | 7 |
BH | Boron monohydride | 1 | Σ | 2367 | 2269 | 0.959 | 8 | 8 |
SiH | Silylidyne | 1 | Σ | 2056 | 1971 | 0.959 | 9 | 9 |
CN | Cyano radical | 1 | Σ | 2173 | 2042 | 0.940 | 10 | 10 |
N2 | Nitrogen diatomic | 1 | Σg | 2376 | 2330 | 0.981 | 11 | 11 |
1 | Σg | 1795 | 1733 | 0.966 | 11 | 12 | ||
PH | phosphorus monohydride | 1 | Σ | 2383 | 2276 | 0.955 | 12 | 13 |
P2 | Phosphorus diatomic | 1 | Σg | 818 | 775 | 0.948 | 13 | 14 |
OH | Hydroxyl radical | 1 | Σ | 3778 | 3570 | 0.945 | 14 | 15 |
LiO | lithium oxide | 1 | Σ | 811 | 799 | 0.985 | 15 | 16 |
BeO | beryllium oxide | 1 | Σ | 1565 | 1435 | 0.917 | 16 | 17 |
BO | boron monoxide | 1 | Σ | 1938 | 1862 | 0.960 | 17 | 18 |
CO | Carbon monoxide | 1 | Σ | 2231 | 2143 | 0.961 | 18 | 19 |
NaO | sodium monoxide | 1 | Σ | 483 | 19 | 20 | ||
HS | Mercapto radical | 1 | Σ | 2717 | 2599 | 0.957 | 20 | 21 |
SO | Sulfur monoxide | 1 | Σ | 1197 | 1138 | 0.951 | 21 | 22 |
1 | Σ | 1164 | 1054 | 0.905 | 21 | 23 | ||
HF | Hydrogen fluoride | 1 | Σ | 4187 | 3961 | 0.946 | 22 | 24 |
LiF | lithium fluoride | 1 | Σ | 905 | 896 | 0.990 | 23 | 25 |
CF | Fluoromethylidyne | 1 | Σ | 1333 | 1286 | 0.965 | 24 | 26 |
F2 | Fluorine diatomic | 1 | Σg | 1017 | 894 | 0.879 | 25 | 27 |
NaF | sodium fluoride | 1 | Σ | 540 | 529 | 0.978 | 26 | 28 |
SiF | silicon monofluoride | 1 | Σ | 866 | 848 | 0.979 | 27 | 29 |
SF | Monosulfur monofluoride | 1 | Σ | 860 | 829 | 0.964 | 28 | 30 |
HCl | Hydrogen chloride | 1 | Σ | 3013 | 2886 | 0.958 | 29 | 31 |
LiCl | lithium chloride | 1 | Σ | 636 | 634 | 0.997 | 30 | 32 |
ClF | Chlorine monofluoride | 1 | Σ | 817 | 773 | 0.946 | 31 | 33 |
NaCl | Sodium Chloride | 1 | Σ | 353 | 361 | 1.023 | 32 | 34 |
AlCl | Aluminum monochloride | 1 | Σ | 480 | 478 | 0.995 | 33 | 35 |
SCl | sulfur monochloride | 1 | Σ | 583 | 577 | 0.989 | 34 | 36 |
Cl2 | Chlorine diatomic | 1 | Σg | 570 | 554 | 0.972 | 35 | 37 |
BeH2 | beryllium dihydride | 2 | Σu | 2250 | 2159 | 0.960 | 36 | 38 |
3 | Πu | 715 | 698 | 0.976 | 36 | 39 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1627 | 1572 | 0.966 | 37 | 40 |
3 | Πu | 440 | 440 | 0.999 | 37 | 41 | ||
SiH2 | silicon dihydride | 1 | A1 | 2086 | 1996 | 0.957 | 38 | 42 |
2 | A1 | 1031 | 999 | 0.969 | 38 | 43 | ||
3 | B2 | 2083 | 1993 | 0.957 | 38 | 44 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3464 | 3312 | 0.956 | 39 | 45 |
2 | Σ | 2186 | 2089 | 0.956 | 39 | 46 | ||
3 | Π | 749 | 712 | 0.951 | 39 | 47 | ||
H2O | Water | 1 | A1 | 3875 | 3657 | 0.944 | 40 | 48 |
2 | A1 | 1664 | 1595 | 0.959 | 40 | 49 | ||
3 | B2 | 3981 | 3756 | 0.943 | 40 | 50 | ||
HBO | Boron hydride oxide | 1 | Σ | 2904 | 2850 | 0.981 | 41 | 51 |
2 | Σ | 1879 | 1826 | 0.972 | 41 | 52 | ||
3 | Π | 781 | 756 | 0.969 | 41 | 53 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3718 | 3436 | 0.924 | 42 | 54 |
2 | A' | 1472 | 1392 | 0.945 | 42 | 55 | ||
3 | A' | 1183 | 1098 | 0.928 | 42 | 56 | ||
CO2 | Carbon dioxide | 1 | Σg | 1394 | 1333 | 0.956 | 43 | 57 |
2 | Σu | 2430 | 2349 | 0.967 | 43 | 58 | ||
3 | Πu | 695 | 667 | 0.960 | 43 | 59 | ||
N2O | Nitrous oxide | 1 | Σ | 2365 | 2224 | 0.940 | 44 | 60 |
2 | Σ | 1330 | 1285 | 0.966 | 44 | 61 | ||
3 | Π | 626 | 589 | 0.941 | 44 | 62 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2737 | 2615 | 0.955 | 45 | 63 |
2 | A1 | 1225 | 1183 | 0.966 | 45 | 64 | ||
3 | B2 | 2752 | 2626 | 0.954 | 45 | 65 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2143 | 2062 | 0.962 | 46 | 66 |
2 | Σ | 883 | 859 | 0.973 | 46 | 67 | ||
3 | Π | 541 | 520 | 0.962 | 46 | 68 | ||
CF2 | Difluoromethylene | 1 | A1 | 1276 | 1225 | 0.960 | 47 | 69 |
2 | A1 | 688 | 667 | 0.970 | 47 | 70 | ||
3 | B2 | 1174 | 1114 | 0.949 | 47 | 71 | ||
HOCl | hypochlorous acid | 1 | A' | 3851 | 3609 | 0.937 | 48 | 72 |
2 | A' | 1294 | 1239 | 0.957 | 48 | 73 | ||
3 | A' | 774 | 724 | 0.935 | 48 | 74 | ||
BH3 | boron trihydride | 2 | A2" | 1162 | 1148 | 0.987 | 49 | 75 |
3 | E' | 2706 | 2602 | 0.961 | 49 | 76 | ||
4 | E' | 1225 | 1197 | 0.977 | 49 | 77 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1956 | 1900 | 0.972 | 50 | 78 |
2 | A2" | 717 | 698 | 0.974 | 50 | 79 | ||
3 | E' | 1959 | 1883 | 0.961 | 50 | 80 | ||
4 | E' | 802 | 783 | 0.977 | 50 | 81 | ||
C2H2 | Acetylene | 1 | Σg | 3525 | 3374 | 0.957 | 51 | 82 |
2 | Σg | 2052 | 1974 | 0.962 | 51 | 83 | ||
3 | Σu | 3428 | 3289 | 0.960 | 51 | 84 | ||
4 | Πg | 649 | 612 | 0.943 | 51 | 85 | ||
5 | Πu | 768 | 730 | 0.950 | 51 | 86 | ||
SiH3 | Silyl radical | 1 | A1 | 2239 | 2136 | 0.954 | 52 | 87 |
2 | A1 | 779 | 728 | 0.934 | 52 | 88 | ||
3 | E | 2269 | 2185 | 0.963 | 52 | 89 | ||
4 | E | 947 | 922 | 0.973 | 52 | 90 | ||
NH3 | Ammonia | 1 | A1 | 3509 | 3337 | 0.951 | 53 | 91 |
2 | A1 | 1065 | 950 | 0.892 | 53 | 92 | ||
3 | E | 3637 | 3444 | 0.947 | 53 | 93 | ||
4 | E | 1688 | 1627 | 0.964 | 53 | 94 | ||
PH3 | Phosphine | 1 | A1 | 2434 | 2323 | 0.955 | 54 | 95 |
2 | A1 | 1025 | 992 | 0.968 | 54 | 96 | ||
3 | E | 2440 | 2328 | 0.954 | 54 | 97 | ||
4 | E | 1154 | 1118 | 0.968 | 54 | 98 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3112 | 2971 | 0.955 | 55 | 99 |
2 | A1 | 1516 | 1456 | 0.960 | 55 | 100 | ||
3 | A1 | 1105 | 1059 | 0.958 | 55 | 101 | ||
4 | B1 | 1029 | 990 | 0.962 | 55 | 102 | ||
5 | B2 | 3202 | 3025 | 0.945 | 55 | 103 | ||
6 | B2 | 1014 | 991 | 0.978 | 55 | 104 | ||
H2S2 | Disulfane | 1 | A | 2702 | 2556 | 0.946 | 56 | 105 |
2 | A | 918 | 882 | 0.961 | 56 | 106 | ||
3 | A | 534 | 515 | 0.963 | 56 | 107 | ||
4 | A | 439 | 417 | 0.951 | 56 | 108 | ||
5 | B | 2704 | 2559 | 0.946 | 56 | 109 | ||
6 | B | 917 | 878 | 0.957 | 56 | 110 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 707 | 690 | 0.976 | 57 | 111 |
2 | A2" | 300 | 297 | 0.991 | 57 | 112 | ||
3 | E' | 975 | 935 | 0.959 | 57 | 113 | ||
4 | E' | 250 | 263 | 1.054 | 57 | 114 | ||
CH4 | Methane | 1 | A1 | 3049 | 2917 | 0.957 | 58 | 115 |
2 | E | 1581 | 1534 | 0.970 | 58 | 116 | ||
3 | T2 | 3168 | 3019 | 0.953 | 58 | 117 | ||
4 | T2 | 1358 | 1306 | 0.962 | 58 | 118 | ||
SiH4 | Silane | 1 | A1 | 2269 | 2187 | 0.964 | 59 | 119 |
2 | E | 987 | 975 | 0.988 | 59 | 120 | ||
3 | T2 | 2270 | 2191 | 0.965 | 59 | 121 | ||
4 | T2 | 937 | 914 | 0.975 | 59 | 122 |
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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 |