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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 | ||
0.934 ± 0.170 | 31 | 100 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4422 | 4161 | 0.941 | 1 | 1 |
BH | Boron monohydride | 1 | Σ | 2369 | 2269 | 0.958 | 2 | 2 |
AlH | aluminum monohydride | 1 | Σ | 1695 | 1625 | 0.959 | 3 | 3 |
CH | Methylidyne | 1 | Σ | 2873 | 2733 | 0.951 | 4 | 4 |
1 | Σ | 3151 | 4 | 5 | ||||
SiH | Silylidyne | 1 | Σ | 2054 | 1971 | 0.959 | 5 | 6 |
NH | Imidogen | 1 | Σ | 3332 | 3126 | 0.938 | 6 | 7 |
PH | phosphorus monohydride | 1 | Σ | 2378 | 2276 | 0.957 | 7 | 8 |
1 | Σ | 2401 | 2319 | 0.966 | 7 | 9 | ||
OH | Hydroxyl radical | 1 | Σ | 3802 | 3570 | 0.939 | 8 | 10 |
HS | Mercapto radical | 1 | Σ | 2716 | 2599 | 0.957 | 9 | 11 |
CS | carbon monosulfide | 1 | Σ | 1354 | 1272 | 0.940 | 10 | 12 |
HF | Hydrogen fluoride | 1 | Σ | 4230 | 3961 | 0.937 | 11 | 13 |
HCl | Hydrogen chloride | 1 | Σ | 3031 | 2886 | 0.952 | 12 | 14 |
BH2 | boron dihydride | 2 | A1 | 1026 | 954 | 0.929 | 13 | 15 |
AlH2 | aluminum dihydride | 1 | A1 | 1865 | 1770 | 0.949 | 14 | 16 |
2 | A1 | 773 | 760 | 0.983 | 14 | 17 | ||
3 | B2 | 1898 | 1807 | 0.952 | 14 | 18 | ||
SiH2 | silicon dihydride | 1 | A1 | 2086 | 1996 | 0.957 | 15 | 19 |
2 | A1 | 1038 | 999 | 0.963 | 15 | 20 | ||
3 | B2 | 2084 | 1993 | 0.956 | 15 | 21 | ||
PH2 | Phosphino radical | 1 | A1 | 2412 | 2310 | 0.958 | 16 | 22 |
2 | A1 | 1141 | 1102 | 0.966 | 16 | 23 | ||
H2O | Water | 1 | A1 | 3892 | 3657 | 0.940 | 17 | 24 |
2 | A1 | 1680 | 1595 | 0.949 | 17 | 25 | ||
3 | B2 | 3996 | 3756 | 0.940 | 17 | 26 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2743 | 2615 | 0.953 | 18 | 27 |
2 | A1 | 1221 | 1183 | 0.969 | 18 | 28 | ||
3 | B2 | 2758 | 2626 | 0.952 | 18 | 29 | ||
CF2 | Difluoromethylene | 1 | A1 | 1301 | 1225 | 0.942 | 19 | 30 |
2 | A1 | 693 | 667 | 0.962 | 19 | 31 | ||
3 | B2 | 1207 | 1114 | 0.923 | 19 | 32 | ||
BH3 | boron trihydride | 2 | A2" | 1167 | 1148 | 0.983 | 20 | 33 |
3 | E' | 2711 | 2602 | 0.960 | 20 | 34 | ||
4 | E' | 1231 | 1197 | 0.972 | 20 | 35 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1952 | 1900 | 0.973 | 21 | 36 |
2 | A2" | 723 | 698 | 0.965 | 21 | 37 | ||
3 | E' | 1957 | 1883 | 0.962 | 21 | 38 | ||
4 | E' | 798 | 783 | 0.982 | 21 | 39 | ||
SiH3 | Silyl radical | 1 | A1 | 2234 | 2136 | 0.956 | 22 | 40 |
2 | A1 | 789 | 728 | 0.923 | 22 | 41 | ||
3 | E | 2268 | 2185 | 0.964 | 22 | 42 | ||
4 | E | 951 | 922 | 0.969 | 22 | 43 | ||
NH3 | Ammonia | 1 | A1 | 3513 | 3337 | 0.950 | 23 | 44 |
2 | A1 | 1107 | 950 | 0.858 | 23 | 45 | ||
3 | E | 3640 | 3444 | 0.946 | 23 | 46 | ||
4 | E | 1702 | 1627 | 0.956 | 23 | 47 | ||
PH3 | Phosphine | 1 | A1 | 2438 | 2323 | 0.953 | 24 | 48 |
2 | A1 | 1031 | 992 | 0.963 | 24 | 49 | ||
3 | E | 2447 | 2328 | 0.951 | 24 | 50 | ||
4 | E | 1158 | 1118 | 0.966 | 24 | 51 | ||
HNCO | Isocyanic acid | 1 | A' | 3736 | 3538 | 0.947 | 25 | 52 |
2 | A' | 2367 | 2269 | 0.958 | 25 | 53 | ||
3 | A' | 1358 | 1327 | 0.977 | 25 | 54 | ||
4 | A' | 825 | 777 | 0.942 | 25 | 55 | ||
5 | A' | 570 | 577 | 1.013 | 25 | 56 | ||
6 | A" | 652 | 656 | 1.006 | 25 | 57 | ||
CH4 | Methane | 1 | A1 | 3055 | 2917 | 0.955 | 26 | 58 |
2 | E | 1583 | 1534 | 0.969 | 26 | 59 | ||
3 | T2 | 3177 | 3019 | 0.950 | 26 | 60 | ||
4 | T2 | 1358 | 1306 | 0.962 | 26 | 61 | ||
SiH4 | Silane | 1 | A1 | 2264 | 2187 | 0.966 | 27 | 62 |
2 | E | 992 | 975 | 0.983 | 27 | 63 | ||
3 | T2 | 2271 | 2191 | 0.965 | 27 | 64 | ||
4 | T2 | 943 | 914 | 0.969 | 27 | 65 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 474 | 459 | 0.969 | 28 | 66 |
2 | E | 223 | 217 | 0.972 | 28 | 67 | ||
3 | T2 | 834 | 776 | 0.930 | 28 | 68 | ||
4 | T2 | 323 | 314 | 0.973 | 28 | 69 | ||
C3H4 | cyclopropene | 1 | A1 | 3345 | 3158 | 0.944 | 29 | 70 |
2 | A1 | 3098 | 2909 | 0.939 | 29 | 71 | ||
3 | A1 | 1737 | 1653 | 0.952 | 29 | 72 | ||
4 | A1 | 1547 | 1483 | 0.959 | 29 | 73 | ||
5 | A1 | 1184 | 1110 | 0.938 | 29 | 74 | ||
6 | A1 | 944 | 905 | 0.958 | 29 | 75 | ||
7 | A2 | 1036 | 996 | 0.961 | 29 | 76 | ||
8 | A2 | 867 | 820 | 0.946 | 29 | 77 | ||
9 | B1 | 3170 | 2995 | 0.945 | 29 | 78 | ||
10 | B1 | 1127 | 1088 | 0.965 | 29 | 79 | ||
11 | B1 | 605 | 569 | 0.940 | 29 | 80 | ||
12 | B2 | 3296 | 3124 | 0.948 | 29 | 81 | ||
13 | B2 | 1099 | 1043 | 0.949 | 29 | 82 | ||
14 | B2 | 1066 | 1011 | 0.948 | 29 | 83 | ||
15 | B2 | 817 | 769 | 0.941 | 29 | 84 | ||
CH3NH2 | methyl amine | 1 | A' | 3546 | 3361 | 0.948 | 30 | 85 |
2 | A' | 3107 | 2961 | 0.953 | 30 | 86 | ||
3 | A' | 3025 | 2820 | 0.932 | 30 | 87 | ||
4 | A' | 1688 | 1623 | 0.962 | 30 | 88 | ||
5 | A' | 1524 | 1473 | 0.966 | 30 | 89 | ||
6 | A' | 1478 | 1430 | 0.968 | 30 | 90 | ||
7 | A' | 1200 | 1130 | 0.942 | 30 | 91 | ||
8 | A' | 1087 | 1044 | 0.960 | 30 | 92 | ||
9 | A' | 883 | 780 | 0.884 | 30 | 93 | ||
10 | A" | 3627 | 3427 | 0.945 | 30 | 94 | ||
11 | A" | 3142 | 2985 | 0.950 | 30 | 95 | ||
12 | A" | 1543 | 1485 | 0.962 | 30 | 96 | ||
13 | A" | 1373 | 1335 | 0.972 | 30 | 97 | ||
14 | A" | 987 | 30 | 98 | ||||
15 | A" | 307 | 268 | 0.872 | 30 | 99 |
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90 | ![]() |
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80 | ![]() |
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70 | ![]() |
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60 | ![]() |
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50 | ![]() |
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40 | ![]() |
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30 | ![]() |
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20 | ![]() |
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10 | ![]() |
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0 | ![]() |
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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 |