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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 | ||
0.991 ± 0.114 | 48 | 163 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4383 | 4161 | 0.949 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1305 | 1360 | 1.042 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 340 | 346 | 1.017 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1039 | 1133 | 1.091 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 145 | 158 | 1.086 | 5 | 5 |
BH | Boron monohydride | 1 | Σ | 2218 | 2269 | 1.023 | 6 | 6 |
AlH | aluminum monohydride | 1 | Σ | 1549 | 1625 | 1.049 | 7 | 7 |
C2 | Carbon diatomic | 1 | Σg | 1863 | 1827 | 0.981 | 8 | 8 |
N2 | Nitrogen diatomic | 1 | Σg | 2138 | 2330 | 1.090 | 9 | 9 |
PN | Phosphorus mononitride | 1 | Σ | 1153 | 1323 | 1.148 | 10 | 10 |
P2 | Phosphorus diatomic | 1 | Σg | 612 | 775 | 1.267 | 11 | 11 |
CO | Carbon monoxide | 1 | Σ | 1995 | 2143 | 1.074 | 12 | 12 |
MgO | magnesium oxide | 1 | Σ | 670 | 775 | 1.156 | 13 | 13 |
SiO | Silicon monoxide | 1 | Σ | 1115 | 1230 | 1.103 | 14 | 14 |
BeS | beryllium sulfide | 1 | Σ | 933 | 986 | 1.057 | 15 | 15 |
CS | carbon monosulfide | 1 | Σ | 1077 | 1272 | 1.182 | 16 | 16 |
MgS | magnesium sulfide | 1 | Σ | 475 | 523 | 1.102 | 17 | 17 |
SiS | silicon monosulfide | 1 | Σ | 613 | 744 | 1.215 | 18 | 18 |
HF | Hydrogen fluoride | 1 | Σ | 3661 | 3961 | 1.082 | 19 | 19 |
LiF | lithium fluoride | 1 | Σ | 1052 | 896 | 0.852 | 20 | 20 |
F2 | Fluorine diatomic | 1 | Σg | 911 | 894 | 0.981 | 21 | 21 |
NaF | sodium fluoride | 1 | Σ | 579 | 529 | 0.913 | 22 | 22 |
AlF | Aluminum monofluoride | 1 | Σ | 843 | 793 | 0.940 | 23 | 23 |
HCl | Hydrogen chloride | 1 | Σ | 2573 | 2886 | 1.122 | 24 | 24 |
BCl | boron monochloride | 1 | Σ | 627 | 829 | 1.323 | 25 | 25 |
ClF | Chlorine monofluoride | 1 | Σ | 623 | 773 | 1.241 | 26 | 26 |
Cl2 | Chlorine diatomic | 1 | Σg | 398 | 554 | 1.393 | 27 | 27 |
HCN | Hydrogen cyanide | 1 | Σ | 3435 | 3312 | 0.964 | 28 | 28 |
2 | Σ | 2059 | 2089 | 1.014 | 28 | 29 | ||
3 | Π | 818 | 712 | 0.870 | 28 | 30 | ||
H2O | Water | 1 | A1 | 3411 | 3657 | 1.072 | 29 | 31 |
2 | A1 | 1720 | 1595 | 0.927 | 29 | 32 | ||
3 | B2 | 3559 | 3756 | 1.055 | 29 | 33 | ||
CO2 | Carbon dioxide | 1 | Σg | 1239 | 1333 | 1.076 | 30 | 34 |
2 | Σu | 2262 | 2349 | 1.038 | 30 | 35 | ||
3 | Πu | 547 | 667 | 1.218 | 30 | 36 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2371 | 2615 | 1.103 | 31 | 37 |
2 | A1 | 1199 | 1183 | 0.987 | 31 | 38 | ||
3 | B2 | 2397 | 2626 | 1.096 | 31 | 39 | ||
OCS | Carbonyl sulfide | 1 | Σ | 1984 | 2062 | 1.039 | 32 | 40 |
2 | Σ | 762 | 859 | 1.127 | 32 | 41 | ||
3 | Π | 501 | 520 | 1.038 | 32 | 42 | ||
SO2 | Sulfur dioxide | 1 | A1 | 816 | 1151 | 1.411 | 33 | 43 |
2 | A1 | 399 | 518 | 1.298 | 33 | 44 | ||
3 | B2 | 933 | 1362 | 1.460 | 33 | 45 | ||
CS2 | Carbon disulfide | 1 | Σg | 587 | 658 | 1.121 | 34 | 46 |
2 | Σu | 1425 | 1535 | 1.077 | 34 | 47 | ||
3 | Πu | 370 | 397 | 1.074 | 34 | 48 | ||
HOF | Hypofluorous acid | 1 | A' | 3310 | 3578 | 1.081 | 35 | 49 |
2 | A' | 1273 | 1362 | 1.070 | 35 | 50 | ||
3 | A' | 898 | 893 | 0.995 | 35 | 51 | ||
HOCl | hypochlorous acid | 1 | A' | 3309 | 3609 | 1.091 | 36 | 52 |
2 | A' | 1221 | 1239 | 1.015 | 36 | 53 | ||
3 | A' | 595 | 724 | 1.217 | 36 | 54 | ||
ClCN | chlorocyanogen | 1 | Σ | 2193 | 2216 | 1.010 | 37 | 55 |
2 | Σ | 615 | 744 | 1.211 | 37 | 56 | ||
3 | Π | 424 | 378 | 0.892 | 37 | 57 | ||
C2H2 | Acetylene | 1 | Σg | 3464 | 3374 | 0.974 | 38 | 58 |
H2CO | Formaldehyde | 1 | A1 | 2912 | 2782 | 0.955 | 39 | 59 |
2 | A1 | 1693 | 1746 | 1.031 | 39 | 60 | ||
3 | A1 | 1524 | 1500 | 0.984 | 39 | 61 | ||
4 | B1 | 1178 | 1167 | 0.990 | 39 | 62 | ||
5 | B2 | 2968 | 2843 | 0.958 | 39 | 63 | ||
6 | B2 | 1282 | 1249 | 0.974 | 39 | 64 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 903 | 888 | 0.983 | 40 | 65 |
2 | A2" | 659 | 691 | 1.048 | 40 | 66 | ||
3 | E' | 1577 | 1449 | 0.919 | 40 | 67 | ||
4 | E' | 481 | 480 | 0.998 | 40 | 68 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 720 | 690 | 0.958 | 41 | 69 |
2 | A2" | 276 | 297 | 1.077 | 41 | 70 | ||
3 | E' | 1034 | 935 | 0.904 | 41 | 71 | ||
4 | E' | 276 | 263 | 0.951 | 41 | 72 | ||
CH4 | Methane | 1 | A1 | 3012 | 2917 | 0.968 | 42 | 73 |
2 | E | 1634 | 1534 | 0.939 | 42 | 74 | ||
3 | T2 | 3111 | 3019 | 0.970 | 42 | 75 | ||
4 | T2 | 1429 | 1306 | 0.914 | 42 | 76 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3086 | 2966 | 0.961 | 43 | 77 |
2 | A1 | 1386 | 1355 | 0.978 | 43 | 78 | ||
3 | A1 | 611 | 732 | 1.198 | 43 | 79 | ||
4 | E | 3198 | 3042 | 0.951 | 43 | 80 | ||
5 | E | 1541 | 1455 | 0.944 | 43 | 81 | ||
6 | E | 1002 | 1015 | 1.013 | 43 | 82 | ||
C2H4 | Ethylene | 1 | Ag | 3118 | 3026 | 0.971 | 44 | 83 |
2 | Ag | 1665 | 1623 | 0.975 | 44 | 84 | ||
3 | Ag | 1398 | 1342 | 0.960 | 44 | 85 | ||
4 | Au | 1042 | 1023 | 0.982 | 44 | 86 | ||
5 | B1u | 3098 | 2989 | 0.965 | 44 | 87 | ||
6 | B1u | 1542 | 1444 | 0.936 | 44 | 88 | ||
7 | B2g | 942 | 940 | 0.998 | 44 | 89 | ||
8 | B2u | 3196 | 3105 | 0.971 | 44 | 90 | ||
9 | B2u | 876 | 826 | 0.943 | 44 | 91 | ||
10 | B3g | 3167 | 3086 | 0.974 | 44 | 92 | ||
11 | B3g | 1280 | 1217 | 0.951 | 44 | 93 | ||
12 | B3u | 967 | 949 | 0.982 | 44 | 94 | ||
B2H6 | Diborane | 1 | Ag | 2624 | 2530 | 0.964 | 45 | 95 |
2 | Ag | 2164 | 2088 | 0.965 | 45 | 96 | ||
3 | Ag | 1208 | 1183 | 0.979 | 45 | 97 | ||
4 | Ag | 802 | 790 | 0.985 | 45 | 98 | ||
5 | Au | 867 | 833 | 0.961 | 45 | 99 | ||
6 | B1g | 2715 | 2596 | 0.956 | 45 | 100 | ||
7 | B1g | 913 | 915 | 1.003 | 45 | 101 | ||
8 | B1u | 1928 | 1930 | 1.001 | 45 | 102 | ||
9 | B1u | 971 | 973 | 1.002 | 45 | 103 | ||
10 | B2g | 1867 | 1760 | 0.943 | 45 | 104 | ||
11 | B2g | 794 | 860 | 1.083 | 45 | 105 | ||
12 | B2u | 2724 | 2609 | 0.958 | 45 | 106 | ||
13 | B2u | 1013 | 949 | 0.937 | 45 | 107 | ||
14 | B2u | 405 | 369 | 0.910 | 45 | 108 | ||
15 | B3g | 1085 | 1020 | 0.940 | 45 | 109 | ||
16 | B3u | 2613 | 2520 | 0.964 | 45 | 110 | ||
17 | B3u | 1760 | 1603 | 0.911 | 45 | 111 | ||
18 | B3u | 1208 | 1172 | 0.970 | 45 | 112 | ||
C2H6 | Ethane | 1 | A1g | 3016 | 2954 | 0.979 | 46 | 113 |
2 | A1g | 1471 | 1388 | 0.944 | 46 | 114 | ||
3 | A1g | 948 | 995 | 1.050 | 46 | 115 | ||
4 | A1u | 311 | 289 | 0.930 | 46 | 116 | ||
5 | A2u | 3015 | 2896 | 0.960 | 46 | 117 | ||
6 | A2u | 1476 | 1379 | 0.934 | 46 | 118 | ||
7 | Eg | 3066 | 2969 | 0.968 | 46 | 119 | ||
8 | Eg | 1577 | 1468 | 0.931 | 46 | 120 | ||
9 | Eg | 1270 | 1190 | 0.937 | 46 | 121 | ||
10 | Eu | 3089 | 2985 | 0.966 | 46 | 122 | ||
11 | Eu | 1580 | 1469 | 0.930 | 46 | 123 | ||
12 | Eu | 857 | 822 | 0.959 | 46 | 124 | ||
C3H6 | Cyclopropane | 1 | A1' | 3144 | 3038 | 0.966 | 47 | 125 |
2 | A1' | 1552 | 1479 | 0.953 | 47 | 126 | ||
3 | A1' | 1115 | 1188 | 1.065 | 47 | 127 | ||
4 | A1" | 1186 | 1126 | 0.949 | 47 | 128 | ||
5 | A2' | 1145 | 1070 | 0.934 | 47 | 129 | ||
6 | A2" | 3235 | 3103 | 0.959 | 47 | 130 | ||
7 | A2" | 862 | 854 | 0.990 | 47 | 131 | ||
8 | E' | 3133 | 3025 | 0.966 | 47 | 132 | ||
9 | E' | 1530 | 1438 | 0.940 | 47 | 133 | ||
10 | E' | 1122 | 1029 | 0.917 | 47 | 134 | ||
11 | E' | 826 | 866 | 1.048 | 47 | 135 | ||
12 | E" | 3213 | 3082 | 0.959 | 47 | 136 | ||
13 | E" | 1233 | 1188 | 0.963 | 47 | 137 | ||
14 | E" | 775 | 739 | 0.953 | 47 | 138 | ||
CH2CHCH3 | Propene | 1 | A' | 3179 | 3090 | 0.972 | 48 | 139 |
2 | A' | 3108 | 3013 | 0.969 | 48 | 140 | ||
3 | A' | 3097 | 2991 | 0.966 | 48 | 141 | ||
4 | A' | 3072 | 2954 | 0.962 | 48 | 142 | ||
5 | A' | 3003 | 2871 | 0.956 | 48 | 143 | ||
6 | A' | 1673 | 1650 | 0.986 | 48 | 144 | ||
7 | A' | 1570 | 1470 | 0.936 | 48 | 145 | ||
8 | A' | 1501 | 1420 | 0.946 | 48 | 146 | ||
9 | A' | 1468 | 1378 | 0.939 | 48 | 147 | ||
10 | A' | 1357 | 1297 | 0.955 | 48 | 148 | ||
11 | A' | 1212 | 1171 | 0.966 | 48 | 149 | ||
12 | A' | 992 | 963 | 0.971 | 48 | 150 | ||
13 | A' | 887 | 920 | 1.038 | 48 | 151 | ||
14 | A' | 435 | 428 | 0.984 | 48 | 152 | ||
15 | A" | 3056 | 2954 | 0.967 | 48 | 153 | ||
16 | A" | 1558 | 1443 | 0.926 | 48 | 154 | ||
17 | A" | 1110 | 1045 | 0.942 | 48 | 155 | ||
18 | A" | 1012 | 991 | 0.980 | 48 | 156 | ||
19 | A" | 928 | 912 | 0.983 | 48 | 157 | ||
20 | A" | 579 | 578 | 0.999 | 48 | 158 | ||
21 | A" | 181 | 174 | 0.959 | 48 | 159 |
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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 |