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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 | ||
0.965 ± 0.023 | 47 | 148 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1410 | 1360 | 0.964 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 348 | 346 | 0.996 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1151 | 1133 | 0.985 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 153 | 158 | 1.029 | 4 | 4 |
BH | Boron monohydride | 1 | Σ | 2343 | 2269 | 0.969 | 5 | 5 |
AlH | aluminum monohydride | 1 | Σ | 1713 | 1625 | 0.949 | 6 | 6 |
C2 | Carbon diatomic | 1 | Σg | 1830 | 1827 | 0.999 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2340 | 2330 | 0.996 | 8 | 8 |
1 | Σg | 1740 | 1733 | 0.996 | 8 | 9 | ||
PN | Phosphorus mononitride | 1 | Σ | 1329 | 1323 | 0.996 | 9 | 10 |
P2 | Phosphorus diatomic | 1 | Σg | 766 | 775 | 1.012 | 10 | 11 |
CO | Carbon monoxide | 1 | Σ | 2165 | 2143 | 0.990 | 11 | 12 |
MgO | magnesium oxide | 1 | Σ | 745 | 775 | 1.040 | 12 | 13 |
SiO | Silicon monoxide | 1 | Σ | 1227 | 1230 | 1.002 | 13 | 14 |
BeS | beryllium sulfide | 1 | Σ | 985 | 986 | 1.000 | 14 | 15 |
CS | carbon monosulfide | 1 | Σ | 1281 | 1272 | 0.993 | 15 | 16 |
MgS | magnesium sulfide | 1 | Σ | 520 | 523 | 1.007 | 16 | 17 |
SiS | silicon monosulfide | 1 | Σ | 739 | 744 | 1.008 | 17 | 18 |
HF | Hydrogen fluoride | 1 | Σ | 4234 | 3961 | 0.936 | 18 | 19 |
LiF | lithium fluoride | 1 | Σ | 961 | 896 | 0.933 | 19 | 20 |
F2 | Fluorine diatomic | 1 | Σg | 771 | 894 | 1.159 | 20 | 21 |
NaF | sodium fluoride | 1 | Σ | 575 | 529 | 0.920 | 21 | 22 |
AlF | Aluminum monofluoride | 1 | Σ | 817 | 793 | 0.971 | 22 | 23 |
HCl | Hydrogen chloride | 1 | Σ | 3027 | 2886 | 0.954 | 23 | 24 |
BCl | boron monochloride | 1 | Σ | 860 | 829 | 0.965 | 24 | 25 |
ClF | Chlorine monofluoride | 1 | Σ | 687 | 773 | 1.126 | 25 | 26 |
Cl2 | Chlorine diatomic | 1 | Σg | 503 | 554 | 1.103 | 26 | 27 |
HCN | Hydrogen cyanide | 1 | Σ | 3460 | 3312 | 0.957 | 27 | 28 |
2 | Σ | 2104 | 2089 | 0.993 | 27 | 29 | ||
3 | Π | 742 | 712 | 0.959 | 27 | 30 | ||
H2O | Water | 1 | A1 | 3877 | 3657 | 0.943 | 28 | 31 |
2 | A1 | 1682 | 1595 | 0.948 | 28 | 32 | ||
3 | B2 | 3972 | 3756 | 0.946 | 28 | 33 | ||
CO2 | Carbon dioxide | 1 | Σg | 1352 | 1333 | 0.986 | 29 | 34 |
2 | Σu | 2419 | 2349 | 0.971 | 29 | 35 | ||
3 | Πu | 660 | 667 | 1.010 | 29 | 36 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2749 | 2615 | 0.951 | 30 | 37 |
2 | A1 | 1219 | 1183 | 0.970 | 30 | 38 | ||
3 | B2 | 2766 | 2626 | 0.949 | 30 | 39 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2103 | 2062 | 0.981 | 31 | 40 |
2 | Σ | 873 | 859 | 0.984 | 31 | 41 | ||
3 | Π | 508 | 520 | 1.024 | 31 | 42 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1117 | 1151 | 1.031 | 32 | 43 |
2 | A1 | 508 | 518 | 1.019 | 32 | 44 | ||
3 | B2 | 1324 | 1362 | 1.029 | 32 | 45 | ||
HOF | Hypofluorous acid | 1 | A' | 3810 | 3578 | 0.939 | 33 | 46 |
2 | A' | 1384 | 1362 | 0.984 | 33 | 47 | ||
3 | A' | 856 | 893 | 1.044 | 33 | 48 | ||
HOCl | hypochlorous acid | 1 | A' | 3838 | 3609 | 0.941 | 34 | 49 |
2 | A' | 1220 | 1239 | 1.016 | 34 | 50 | ||
3 | A' | 664 | 724 | 1.090 | 34 | 51 | ||
ClCN | chlorocyanogen | 1 | Σ | 2241 | 2216 | 0.989 | 35 | 52 |
2 | Σ | 737 | 744 | 1.009 | 35 | 53 | ||
3 | Π | 359 | 378 | 1.053 | 35 | 54 | ||
C2H2 | Acetylene | 1 | Σg | 3518 | 3374 | 0.959 | 36 | 55 |
2 | Σg | 1988 | 1974 | 0.993 | 36 | 56 | ||
3 | Σu | 3423 | 3289 | 0.961 | 36 | 57 | ||
4 | Πg | 525 | 612 | 1.167 | 36 | 58 | ||
5 | Πu | 754 | 730 | 0.968 | 36 | 59 | ||
NH3 | Ammonia | 1 | A1 | 3476 | 3337 | 0.960 | 37 | 60 |
2 | A1 | 1147 | 950 | 0.828 | 37 | 61 | ||
3 | E | 3605 | 3444 | 0.955 | 37 | 62 | ||
4 | E | 1672 | 1627 | 0.973 | 37 | 63 | ||
H2CO | Formaldehyde | 1 | A1 | 2923 | 2782 | 0.952 | 38 | 64 |
2 | A1 | 1781 | 1746 | 0.980 | 38 | 65 | ||
3 | A1 | 1555 | 1500 | 0.965 | 38 | 66 | ||
4 | B1 | 1188 | 1167 | 0.982 | 38 | 67 | ||
5 | B2 | 2982 | 2843 | 0.953 | 38 | 68 | ||
6 | B2 | 1280 | 1249 | 0.976 | 38 | 69 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 883 | 888 | 1.006 | 39 | 70 |
2 | A2" | 708 | 691 | 0.977 | 39 | 71 | ||
3 | E' | 1466 | 1449 | 0.988 | 39 | 72 | ||
4 | E' | 485 | 480 | 0.990 | 39 | 73 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 700 | 690 | 0.986 | 40 | 74 |
2 | A2" | 303 | 297 | 0.981 | 40 | 75 | ||
3 | E' | 983 | 935 | 0.952 | 40 | 76 | ||
4 | E' | 247 | 263 | 1.066 | 40 | 77 | ||
CH4 | Methane | 1 | A1 | 3034 | 2917 | 0.961 | 41 | 78 |
2 | E | 1564 | 1534 | 0.981 | 41 | 79 | ||
3 | T2 | 3155 | 3019 | 0.957 | 41 | 80 | ||
4 | T2 | 1358 | 1306 | 0.962 | 41 | 81 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3082 | 2966 | 0.962 | 42 | 82 |
2 | A1 | 1427 | 1355 | 0.950 | 42 | 83 | ||
3 | A1 | 755 | 732 | 0.970 | 42 | 84 | ||
4 | E | 3181 | 3042 | 0.956 | 42 | 85 | ||
5 | E | 1485 | 1455 | 0.980 | 42 | 86 | ||
6 | E | 1051 | 1015 | 0.966 | 42 | 87 | ||
C2H4 | Ethylene | 1 | Ag | 3153 | 3026 | 0.960 | 43 | 88 |
2 | Ag | 1664 | 1623 | 0.975 | 43 | 89 | ||
3 | Ag | 1365 | 1342 | 0.983 | 43 | 90 | ||
4 | Au | 1038 | 1023 | 0.986 | 43 | 91 | ||
5 | B1u | 3136 | 2989 | 0.953 | 43 | 92 | ||
6 | B1u | 1473 | 1444 | 0.980 | 43 | 93 | ||
7 | B2g | 890 | 940 | 1.056 | 43 | 94 | ||
8 | B2u | 3243 | 3105 | 0.957 | 43 | 95 | ||
9 | B2u | 821 | 826 | 1.006 | 43 | 96 | ||
10 | B3g | 3217 | 3086 | 0.959 | 43 | 97 | ||
11 | B3g | 1230 | 1217 | 0.990 | 43 | 98 | ||
12 | B3u | 949 | 949 | 1.001 | 43 | 99 | ||
C2H6 | Ethane | 1 | A1g | 3040 | 2954 | 0.972 | 44 | 100 |
2 | A1g | 1444 | 1388 | 0.961 | 44 | 101 | ||
3 | A1g | 1017 | 995 | 0.979 | 44 | 102 | ||
4 | A1u | 325 | 289 | 0.890 | 44 | 103 | ||
5 | A2u | 3037 | 2896 | 0.954 | 44 | 104 | ||
6 | A2u | 1415 | 1379 | 0.974 | 44 | 105 | ||
7 | Eg | 3099 | 2969 | 0.958 | 44 | 106 | ||
8 | Eg | 1511 | 1468 | 0.971 | 44 | 107 | ||
9 | Eg | 1235 | 1190 | 0.964 | 44 | 108 | ||
10 | Eu | 3122 | 2985 | 0.956 | 44 | 109 | ||
11 | Eu | 1516 | 1469 | 0.969 | 44 | 110 | ||
12 | Eu | 826 | 822 | 0.996 | 44 | 111 | ||
C3H6 | Cyclopropane | 1 | A1' | 3151 | 3038 | 0.964 | 45 | 112 |
2 | A1' | 1536 | 1479 | 0.963 | 45 | 113 | ||
3 | A1' | 1219 | 1188 | 0.975 | 45 | 114 | ||
4 | A1" | 1172 | 1126 | 0.961 | 45 | 115 | ||
5 | A2' | 1094 | 1070 | 0.978 | 45 | 116 | ||
6 | A2" | 3245 | 3103 | 0.956 | 45 | 117 | ||
7 | A2" | 864 | 854 | 0.989 | 45 | 118 | ||
8 | E' | 3140 | 3025 | 0.963 | 45 | 119 | ||
9 | E' | 1483 | 1438 | 0.970 | 45 | 120 | ||
10 | E' | 1086 | 1029 | 0.947 | 45 | 121 | ||
11 | E' | 895 | 866 | 0.967 | 45 | 122 | ||
12 | E" | 3225 | 3082 | 0.956 | 45 | 123 | ||
13 | E" | 1226 | 1188 | 0.969 | 45 | 124 | ||
14 | E" | 754 | 739 | 0.981 | 45 | 125 | ||
CH2CHCH3 | Propene | 1 | A' | 3227 | 3090 | 0.957 | 46 | 126 |
2 | A' | 3146 | 3013 | 0.958 | 46 | 127 | ||
3 | A' | 3134 | 2991 | 0.954 | 46 | 128 | ||
4 | A' | 3113 | 2954 | 0.949 | 46 | 129 | ||
5 | A' | 3028 | 2871 | 0.948 | 46 | 130 | ||
6 | A' | 1690 | 1650 | 0.976 | 46 | 131 | ||
7 | A' | 1507 | 1470 | 0.976 | 46 | 132 | ||
8 | A' | 1456 | 1420 | 0.975 | 46 | 133 | ||
9 | A' | 1416 | 1378 | 0.973 | 46 | 134 | ||
10 | A' | 1314 | 1297 | 0.987 | 46 | 135 | ||
11 | A' | 1191 | 1171 | 0.983 | 46 | 136 | ||
12 | A' | 943 | 963 | 1.021 | 46 | 137 | ||
13 | A' | 929 | 920 | 0.990 | 46 | 138 | ||
14 | A' | 418 | 428 | 1.023 | 46 | 139 | ||
15 | A" | 3091 | 2954 | 0.956 | 46 | 140 | ||
16 | A" | 1490 | 1443 | 0.969 | 46 | 141 | ||
17 | A" | 1067 | 1045 | 0.980 | 46 | 142 | ||
18 | A" | 1000 | 991 | 0.991 | 46 | 143 | ||
19 | A" | 888 | 912 | 1.027 | 46 | 144 | ||
20 | A" | 570 | 578 | 1.014 | 46 | 145 | ||
21 | A" | 193 | 174 | 0.901 | 46 | 146 |
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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 |