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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 | ||
0.948 ± 0.027 | 42 | 206 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4447 | 4161 | 0.936 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1393 | 1360 | 0.976 | 2 | 2 |
Na2 | Sodium diatomic | 1 | Σg | 154 | 158 | 1.022 | 3 | 3 |
BeH | beryllium monohydride | 1 | Σ | 2080 | 1987 | 0.955 | 4 | 4 |
C2 | Carbon diatomic | 1 | Σg | 1941 | 1827 | 0.941 | 5 | 5 |
Si2 | Silicon diatomic | 1 | Σg | 503 | 507 | 1.008 | 6 | 6 |
CN | Cyano radical | 1 | Σ | 2661 | 2042 | 0.768 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2529 | 2330 | 0.921 | 8 | 8 |
P2 | Phosphorus diatomic | 1 | Σg | 825 | 775 | 0.939 | 9 | 9 |
OH | Hydroxyl radical | 1 | Σ | 3778 | 3570 | 0.945 | 10 | 10 |
CO | Carbon monoxide | 1 | Σ | 2300 | 2143 | 0.932 | 11 | 11 |
HS | Mercapto radical | 1 | Σ | 2741 | 2599 | 0.948 | 12 | 12 |
SO | Sulfur monoxide | 1 | Σ | 1157 | 1138 | 0.984 | 13 | 13 |
HF | Hydrogen fluoride | 1 | Σ | 4215 | 3961 | 0.940 | 14 | 14 |
F2 | Fluorine diatomic | 1 | Σg | 934 | 894 | 0.957 | 15 | 15 |
SF | Monosulfur monofluoride | 1 | Σ | 830 | 829 | 0.999 | 16 | 16 |
HCl | Hydrogen chloride | 1 | Σ | 3059 | 2886 | 0.943 | 17 | 17 |
NaCl | Sodium Chloride | 1 | Σ | 353 | 361 | 1.023 | 18 | 18 |
AlCl | Aluminum monochloride | 1 | Σ | 477 | 478 | 1.000 | 19 | 19 |
SCl | sulfur monochloride | 1 | Σ | 552 | 577 | 1.045 | 20 | 20 |
Cl2 | Chlorine diatomic | 1 | Σg | 531 | 554 | 1.043 | 21 | 21 |
SiH2 | silicon dihydride | 1 | A1 | 2097 | 1996 | 0.952 | 22 | 22 |
2 | A1 | 1046 | 999 | 0.955 | 22 | 23 | ||
3 | B2 | 2093 | 1993 | 0.952 | 22 | 24 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3512 | 3312 | 0.943 | 23 | 25 |
2 | Σ | 2241 | 2089 | 0.932 | 23 | 26 | ||
3 | Π | 748 | 712 | 0.951 | 23 | 27 | ||
H2O | Water | 1 | A1 | 3897 | 3657 | 0.938 | 24 | 28 |
2 | A1 | 1702 | 1595 | 0.937 | 24 | 29 | ||
3 | B2 | 3994 | 3756 | 0.940 | 24 | 30 | ||
CO2 | Carbon dioxide | 1 | Σg | 1428 | 1333 | 0.934 | 25 | 31 |
2 | Σu | 2487 | 2349 | 0.944 | 25 | 32 | ||
3 | Πu | 686 | 667 | 0.972 | 25 | 33 | ||
N2O | Nitrous oxide | 1 | Σ | 2461 | 2224 | 0.904 | 26 | 34 |
2 | Σ | 1399 | 1285 | 0.918 | 26 | 35 | ||
3 | Π | 622 | 589 | 0.948 | 26 | 36 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1205 | 1151 | 0.955 | 27 | 37 |
2 | A1 | 531 | 518 | 0.975 | 27 | 38 | ||
3 | B2 | 1397 | 1362 | 0.975 | 27 | 39 | ||
C2H2 | Acetylene | 1 | Σg | 3554 | 3374 | 0.949 | 28 | 40 |
2 | Σg | 2080 | 1974 | 0.949 | 28 | 41 | ||
3 | Σu | 3457 | 3289 | 0.951 | 28 | 42 | ||
4 | Πg | 606 | 612 | 1.011 | 28 | 43 | ||
5 | Πu | 772 | 730 | 0.946 | 28 | 44 | ||
NH3 | Ammonia | 1 | A1 | 3501 | 3337 | 0.953 | 29 | 45 |
2 | A1 | 1177 | 950 | 0.807 | 29 | 46 | ||
3 | E | 3624 | 3444 | 0.950 | 29 | 47 | ||
4 | E | 1698 | 1627 | 0.958 | 29 | 48 | ||
H2CO | Formaldehyde | 1 | A1 | 2981 | 2782 | 0.933 | 30 | 49 |
2 | A1 | 1872 | 1746 | 0.932 | 30 | 50 | ||
3 | A1 | 1563 | 1500 | 0.960 | 30 | 51 | ||
4 | B1 | 1208 | 1167 | 0.966 | 30 | 52 | ||
5 | B2 | 3054 | 2843 | 0.931 | 30 | 53 | ||
6 | B2 | 1291 | 1249 | 0.967 | 30 | 54 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 886 | 888 | 1.002 | 31 | 55 |
2 | A2" | 724 | 691 | 0.954 | 31 | 56 | ||
3 | E' | 1494 | 1449 | 0.970 | 31 | 57 | ||
4 | E' | 490 | 480 | 0.979 | 31 | 58 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 685 | 690 | 1.008 | 32 | 59 |
2 | A2" | 299 | 297 | 0.994 | 32 | 60 | ||
3 | E' | 961 | 935 | 0.973 | 32 | 61 | ||
4 | E' | 239 | 263 | 1.101 | 32 | 62 | ||
CH4 | Methane | 1 | A1 | 3079 | 2917 | 0.947 | 33 | 63 |
2 | E | 1562 | 1534 | 0.982 | 33 | 64 | ||
3 | T2 | 3216 | 3019 | 0.939 | 33 | 65 | ||
4 | T2 | 1343 | 1306 | 0.972 | 33 | 66 | ||
C2H4 | Ethylene | 1 | Ag | 3206 | 3026 | 0.944 | 34 | 67 |
2 | Ag | 1715 | 1623 | 0.946 | 34 | 68 | ||
3 | Ag | 1383 | 1342 | 0.970 | 34 | 69 | ||
4 | Au | 1059 | 1023 | 0.966 | 34 | 70 | ||
5 | B1u | 3187 | 2989 | 0.938 | 34 | 71 | ||
6 | B1u | 1477 | 1444 | 0.978 | 34 | 72 | ||
7 | B2g | 947 | 940 | 0.993 | 34 | 73 | ||
8 | B2u | 3302 | 3105 | 0.940 | 34 | 74 | ||
9 | B2u | 830 | 826 | 0.995 | 34 | 75 | ||
10 | B3g | 3276 | 3086 | 0.942 | 34 | 76 | ||
11 | B3g | 1245 | 1217 | 0.978 | 34 | 77 | ||
12 | B3u | 976 | 949 | 0.973 | 34 | 78 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1179 | 1122 | 0.952 | 35 | 79 |
2 | A1 | 414 | 401 | 0.968 | 35 | 80 | ||
3 | A1 | 176 | 176 | 0.999 | 35 | 81 | ||
5 | B2 | 756 | 728 | 0.963 | 35 | 82 | ||
6 | B2 | 298 | 289 | 0.971 | 35 | 83 | ||
7 | E | 969 | 917 | 0.946 | 35 | 84 | ||
8 | E | 509 | 512 | 1.007 | 35 | 85 | ||
9 | E | 99 | 104 | 1.051 | 35 | 86 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3739 | 3447 | 0.922 | 36 | 87 |
2 | A' | 3352 | 3102 | 0.925 | 36 | 88 | ||
3 | A' | 1565 | 1441 | 0.920 | 36 | 89 | ||
4 | A' | 1527 | 1384 | 0.906 | 36 | 90 | ||
5 | A' | 1359 | 1259 | 0.926 | 36 | 91 | ||
6 | A' | 1310 | 1159 | 0.885 | 36 | 92 | ||
7 | A' | 1170 | 1084 | 0.927 | 36 | 93 | ||
8 | A' | 1124 | 1015 | 0.903 | 36 | 94 | ||
9 | A' | 1103 | 1002 | 0.909 | 36 | 95 | ||
10 | A' | 1032 | 969 | 0.939 | 36 | 96 | ||
11 | A' | 998 | 925 | 0.927 | 36 | 97 | ||
12 | A" | 876 | 906 | 1.034 | 36 | 98 | ||
13 | A" | 749 | 663 | 0.886 | 36 | 99 | ||
14 | A" | 700 | 658 | 0.939 | 36 | 100 | ||
15 | A" | 575 | 578 | 1.005 | 36 | 101 | ||
C2H6 | Ethane | 1 | A1g | 3088 | 2954 | 0.957 | 37 | 102 |
2 | A1g | 1440 | 1388 | 0.964 | 37 | 103 | ||
3 | A1g | 1037 | 995 | 0.959 | 37 | 104 | ||
4 | A1u | 328 | 289 | 0.882 | 37 | 105 | ||
5 | A2u | 3084 | 2896 | 0.939 | 37 | 106 | ||
6 | A2u | 1407 | 1379 | 0.980 | 37 | 107 | ||
7 | Eg | 3158 | 2969 | 0.940 | 37 | 108 | ||
8 | Eg | 1505 | 1468 | 0.975 | 37 | 109 | ||
9 | Eg | 1228 | 1190 | 0.969 | 37 | 110 | ||
10 | Eu | 3179 | 2985 | 0.939 | 37 | 111 | ||
11 | Eu | 1507 | 1469 | 0.975 | 37 | 112 | ||
12 | Eu | 825 | 822 | 0.997 | 37 | 113 | ||
C3H3NO | Oxazole | 1 | A' | 3359 | 3170 | 0.944 | 38 | 114 |
2 | A' | 3337 | 3144 | 0.942 | 38 | 115 | ||
3 | A' | 3325 | 3141 | 0.945 | 38 | 116 | ||
4 | A' | 1635 | 1537 | 0.940 | 38 | 117 | ||
5 | A' | 1586 | 1504 | 0.948 | 38 | 118 | ||
6 | A' | 1395 | 1324 | 0.949 | 38 | 119 | ||
7 | A' | 1293 | 1252 | 0.968 | 38 | 120 | ||
8 | A' | 1222 | 1139 | 0.932 | 38 | 121 | ||
9 | A' | 1149 | 1086 | 0.945 | 38 | 122 | ||
10 | A' | 1129 | 1078 | 0.955 | 38 | 123 | ||
11 | A' | 1103 | 1046 | 0.948 | 38 | 124 | ||
12 | A' | 944 | 899 | 0.952 | 38 | 125 | ||
13 | A' | 928 | 854 | 0.920 | 38 | 126 | ||
14 | A" | 884 | 907 | 1.026 | 38 | 127 | ||
15 | A" | 861 | 830 | 0.964 | 38 | 128 | ||
16 | A" | 782 | 750 | 0.959 | 38 | 129 | ||
17 | A" | 668 | 647 | 0.968 | 38 | 130 | ||
18 | A" | 629 | 607 | 0.965 | 38 | 131 | ||
C3H6 | Cyclopropane | 1 | A1' | 3199 | 3038 | 0.950 | 39 | 132 |
2 | A1' | 1540 | 1479 | 0.960 | 39 | 133 | ||
3 | A1' | 1237 | 1188 | 0.960 | 39 | 134 | ||
4 | A1" | 1162 | 1126 | 0.969 | 39 | 135 | ||
5 | A2' | 1090 | 1070 | 0.981 | 39 | 136 | ||
6 | A2" | 3295 | 3103 | 0.942 | 39 | 137 | ||
7 | A2" | 859 | 854 | 0.994 | 39 | 138 | ||
8 | E' | 3187 | 3025 | 0.949 | 39 | 139 | ||
9 | E' | 1474 | 1438 | 0.976 | 39 | 140 | ||
10 | E' | 1077 | 1029 | 0.956 | 39 | 141 | ||
11 | E' | 914 | 866 | 0.948 | 39 | 142 | ||
12 | E" | 3276 | 3082 | 0.941 | 39 | 143 | ||
13 | E" | 1219 | 1188 | 0.975 | 39 | 144 | ||
14 | E" | 742 | 739 | 0.996 | 39 | 145 | ||
CH2CHCH3 | Propene | 1 | A' | 3286 | 3090 | 0.940 | 40 | 146 |
2 | A' | 3200 | 3013 | 0.941 | 40 | 147 | ||
3 | A' | 3187 | 2991 | 0.939 | 40 | 148 | ||
4 | A' | 3171 | 2954 | 0.932 | 40 | 149 | ||
5 | A' | 3077 | 2871 | 0.933 | 40 | 150 | ||
6 | A' | 1748 | 1650 | 0.944 | 40 | 151 | ||
7 | A' | 1497 | 1470 | 0.982 | 40 | 152 | ||
8 | A' | 1462 | 1420 | 0.972 | 40 | 153 | ||
9 | A' | 1413 | 1378 | 0.975 | 40 | 154 | ||
10 | A' | 1328 | 1297 | 0.977 | 40 | 155 | ||
11 | A' | 1199 | 1171 | 0.977 | 40 | 156 | ||
12 | A' | 949 | 963 | 1.015 | 40 | 157 | ||
13 | A' | 946 | 920 | 0.973 | 40 | 158 | ||
14 | A' | 423 | 428 | 1.013 | 40 | 159 | ||
15 | A" | 3149 | 2954 | 0.938 | 40 | 160 | ||
16 | A" | 1483 | 1443 | 0.973 | 40 | 161 | ||
17 | A" | 1071 | 1045 | 0.975 | 40 | 162 | ||
18 | A" | 1027 | 991 | 0.965 | 40 | 163 | ||
19 | A" | 936 | 912 | 0.974 | 40 | 164 | ||
20 | A" | 586 | 578 | 0.986 | 40 | 165 | ||
21 | A" | 202 | 174 | 0.861 | 40 | 166 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3512 | 3332 | 0.949 | 41 | 167 |
2 | A' | 3182 | 2988 | 0.939 | 41 | 168 | ||
3 | A' | 3098 | 41 | 169 | ||||
4 | A' | 3093 | 41 | 170 | ||||
5 | A' | 2255 | 2116 | 0.938 | 41 | 171 | ||
6 | A' | 1507 | 1470 | 0.975 | 41 | 172 | ||
7 | A' | 1484 | 1446 | 0.974 | 41 | 173 | ||
8 | A' | 1422 | 1385 | 0.974 | 41 | 174 | ||
9 | A' | 1366 | 1322 | 0.968 | 41 | 175 | ||
10 | A' | 1104 | 1070 | 0.969 | 41 | 176 | ||
11 | A' | 1054 | 1008 | 0.956 | 41 | 177 | ||
12 | A' | 863 | 840 | 0.974 | 41 | 178 | ||
13 | A' | 654 | 634 | 0.970 | 41 | 179 | ||
14 | A' | 514 | 509 | 0.991 | 41 | 180 | ||
15 | A' | 198 | 197 | 0.991 | 41 | 181 | ||
16 | A" | 3188 | 2988 | 0.937 | 41 | 182 | ||
17 | A" | 3140 | 2939 | 0.936 | 41 | 183 | ||
18 | A" | 1498 | 1462 | 0.976 | 41 | 184 | ||
19 | A" | 1299 | 1261 | 0.971 | 41 | 185 | ||
20 | A" | 1117 | 1090 | 0.976 | 41 | 186 | ||
21 | A" | 791 | 782 | 0.989 | 41 | 187 | ||
22 | A" | 649 | 630 | 0.971 | 41 | 188 | ||
23 | A" | 358 | 344 | 0.958 | 41 | 189 | ||
24 | A" | 228 | 213 | 0.933 | 41 | 190 |
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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 |