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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 ± 0.030 | 25 | 149 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1435 | 1360 | 0.948 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 339 | 346 | 1.022 | 2 | 2 |
Na2 | Sodium diatomic | 1 | Σg | 149 | 158 | 1.058 | 3 | 3 |
N2 | Nitrogen diatomic | 1 | Σg | 2196 | 2330 | 1.061 | 4 | 4 |
1 | Σg | 1732 | 1733 | 1.001 | 4 | 5 | ||
OH | Hydroxyl radical | 1 | Σ | 3806 | 3570 | 0.938 | 5 | 6 |
BeO | beryllium oxide | 1 | Σ | 1369 | 1435 | 1.048 | 6 | 7 |
CO | Carbon monoxide | 1 | Σ | 2132 | 2143 | 1.005 | 7 | 8 |
1 | Σ | 2510 | 7 | 9 | ||||
HF | Hydrogen fluoride | 1 | Σ | 4160 | 3961 | 0.952 | 8 | 10 |
F2 | Fluorine diatomic | 1 | Σg | 980 | 894 | 0.913 | 9 | 11 |
HCl | Hydrogen chloride | 1 | Σ | 3063 | 2886 | 0.942 | 10 | 12 |
BeH2 | beryllium dihydride | 2 | Σu | 2324 | 2159 | 0.929 | 11 | 13 |
3 | Πu | 767 | 698 | 0.910 | 11 | 14 | ||
CO2 | Carbon dioxide | 1 | Σg | 1343 | 1333 | 0.993 | 12 | 15 |
2 | Σu | 2441 | 2349 | 0.962 | 12 | 16 | ||
3 | Πu | 667 | 667 | 1.000 | 12 | 17 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1062 | 1151 | 1.085 | 13 | 18 |
2 | A1 | 479 | 518 | 1.081 | 13 | 19 | ||
3 | B2 | 1263 | 1362 | 1.078 | 13 | 20 | ||
C2H2 | Acetylene | 1 | Σg | 3559 | 3374 | 0.948 | 14 | 21 |
2 | Σg | 1993 | 1974 | 0.991 | 14 | 22 | ||
3 | Σu | 3470 | 3289 | 0.948 | 14 | 23 | ||
4 | Πg | 347 | 612 | 1.764 | 14 | 24 | ||
5 | Πu | 743 | 730 | 0.983 | 14 | 25 | ||
NH3 | Ammonia | 1 | A1 | 3531 | 3337 | 0.945 | 15 | 26 |
2 | A1 | 1074 | 950 | 0.885 | 15 | 27 | ||
3 | E | 3684 | 3444 | 0.935 | 15 | 28 | ||
4 | E | 1666 | 1627 | 0.977 | 15 | 29 | ||
H2CO | Formaldehyde | 1 | A1 | 2991 | 2782 | 0.930 | 16 | 30 |
2 | A1 | 1770 | 1746 | 0.986 | 16 | 31 | ||
3 | A1 | 1581 | 1500 | 0.949 | 16 | 32 | ||
4 | B1 | 1222 | 1167 | 0.955 | 16 | 33 | ||
5 | B2 | 3066 | 2843 | 0.927 | 16 | 34 | ||
6 | B2 | 1299 | 1249 | 0.962 | 16 | 35 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 897 | 888 | 0.990 | 17 | 36 |
2 | A2" | 702 | 691 | 0.984 | 17 | 37 | ||
3 | E' | 1484 | 1449 | 0.977 | 17 | 38 | ||
4 | E' | 477 | 480 | 1.007 | 17 | 39 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 678 | 690 | 1.018 | 18 | 40 |
2 | A2" | 301 | 297 | 0.987 | 18 | 41 | ||
3 | E' | 942 | 935 | 0.993 | 18 | 42 | ||
4 | E' | 243 | 263 | 1.082 | 18 | 43 | ||
CH4 | Methane | 1 | A1 | 3087 | 2917 | 0.945 | 19 | 44 |
2 | E | 1573 | 1534 | 0.975 | 19 | 45 | ||
3 | T2 | 3225 | 3019 | 0.936 | 19 | 46 | ||
4 | T2 | 1374 | 1306 | 0.950 | 19 | 47 | ||
H2SO4 | Sulfuric acid | 1 | A | 3793 | 3563 | 0.939 | 20 | 48 |
2 | A | 1201 | 1216 | 1.013 | 20 | 49 | ||
3 | A | 1151 | 1136 | 0.986 | 20 | 50 | ||
4 | A | 798 | 831 | 1.042 | 20 | 51 | ||
5 | A | 516 | 548 | 1.062 | 20 | 52 | ||
6 | A | 424 | 422 | 0.993 | 20 | 53 | ||
7 | A | 372 | 379 | 1.018 | 20 | 54 | ||
8 | A | 252 | 224 | 0.888 | 20 | 55 | ||
9 | B | 3789 | 3567 | 0.941 | 20 | 56 | ||
10 | B | 1463 | 1452 | 0.993 | 20 | 57 | ||
11 | B | 1162 | 1157 | 0.995 | 20 | 58 | ||
12 | B | 848 | 882 | 1.040 | 20 | 59 | ||
13 | B | 530 | 558 | 1.053 | 20 | 60 | ||
14 | B | 480 | 506 | 1.054 | 20 | 61 | ||
15 | B | 315 | 288 | 0.912 | 20 | 62 | ||
C2H6 | Ethane | 1 | A1g | 3090 | 2954 | 0.956 | 21 | 63 |
2 | A1g | 1458 | 1388 | 0.952 | 21 | 64 | ||
3 | A1g | 1031 | 995 | 0.965 | 21 | 65 | ||
4 | A1u | 332 | 289 | 0.870 | 21 | 66 | ||
5 | A2u | 3090 | 2896 | 0.937 | 21 | 67 | ||
6 | A2u | 1432 | 1379 | 0.963 | 21 | 68 | ||
7 | Eg | 3165 | 2969 | 0.938 | 21 | 69 | ||
8 | Eg | 1523 | 1468 | 0.964 | 21 | 70 | ||
9 | Eg | 1247 | 1190 | 0.954 | 21 | 71 | ||
10 | Eu | 3187 | 2985 | 0.937 | 21 | 72 | ||
11 | Eu | 1525 | 1469 | 0.963 | 21 | 73 | ||
12 | Eu | 837 | 822 | 0.982 | 21 | 74 | ||
C3H5 | Allyl radical | 1 | A1 | 3328 | 3114 | 0.936 | 22 | 75 |
2 | A1 | 3221 | 3048 | 0.946 | 22 | 76 | ||
4 | A1 | 1566 | 1488 | 0.950 | 22 | 77 | ||
5 | A1 | 1319 | 1245 | 0.944 | 22 | 78 | ||
6 | A1 | 1072 | 1066 | 0.995 | 22 | 79 | ||
7 | A1 | 440 | 427 | 0.971 | 22 | 80 | ||
9 | A2 | 559 | 549 | 0.982 | 22 | 81 | ||
10 | B1 | 1007 | 968 | 0.961 | 22 | 82 | ||
11 | B1 | 688 | 802 | 1.165 | 22 | 83 | ||
12 | B1 | 517 | 518 | 1.002 | 22 | 84 | ||
13 | B2 | 3326 | 3105 | 0.934 | 22 | 85 | ||
14 | B2 | 3213 | 3016 | 0.939 | 22 | 86 | ||
15 | B2 | 1527 | 1463 | 0.958 | 22 | 87 | ||
16 | B2 | 1440 | 1389 | 0.965 | 22 | 88 | ||
17 | B2 | 1145 | 1182 | 1.032 | 22 | 89 | ||
C3H6 | Cyclopropane | 1 | A1' | 3203 | 3038 | 0.948 | 23 | 90 |
2 | A1' | 1549 | 1479 | 0.955 | 23 | 91 | ||
3 | A1' | 1238 | 1188 | 0.959 | 23 | 92 | ||
4 | A1" | 1195 | 1126 | 0.942 | 23 | 93 | ||
5 | A2' | 1117 | 1070 | 0.958 | 23 | 94 | ||
6 | A2" | 3307 | 3103 | 0.938 | 23 | 95 | ||
7 | A2" | 882 | 854 | 0.968 | 23 | 96 | ||
8 | E' | 3195 | 3025 | 0.947 | 23 | 97 | ||
9 | E' | 1499 | 1438 | 0.959 | 23 | 98 | ||
10 | E' | 1101 | 1029 | 0.935 | 23 | 99 | ||
11 | E' | 908 | 866 | 0.954 | 23 | 100 | ||
12 | E" | 3288 | 3082 | 0.937 | 23 | 101 | ||
13 | E" | 1240 | 1188 | 0.958 | 23 | 102 | ||
14 | E" | 772 | 739 | 0.957 | 23 | 103 | ||
CH2CHCH3 | Propene | 1 | A' | 3291 | 3090 | 0.939 | 24 | 104 |
2 | A' | 3200 | 3013 | 0.941 | 24 | 105 | ||
3 | A' | 3190 | 2991 | 0.938 | 24 | 106 | ||
4 | A' | 3173 | 2954 | 0.931 | 24 | 107 | ||
5 | A' | 3077 | 2871 | 0.933 | 24 | 108 | ||
6 | A' | 1713 | 1650 | 0.963 | 24 | 109 | ||
7 | A' | 1522 | 1470 | 0.966 | 24 | 110 | ||
8 | A' | 1476 | 1420 | 0.962 | 24 | 111 | ||
9 | A' | 1433 | 1378 | 0.961 | 24 | 112 | ||
10 | A' | 1339 | 1297 | 0.969 | 24 | 113 | ||
11 | A' | 1207 | 1171 | 0.970 | 24 | 114 | ||
12 | A' | 959 | 963 | 1.005 | 24 | 115 | ||
13 | A' | 944 | 920 | 0.975 | 24 | 116 | ||
14 | A' | 429 | 428 | 0.997 | 24 | 117 | ||
15 | A" | 3153 | 2954 | 0.937 | 24 | 118 | ||
16 | A" | 1491 | 1443 | 0.968 | 24 | 119 | ||
17 | A" | 1079 | 1045 | 0.968 | 24 | 120 | ||
18 | A" | 1015 | 991 | 0.976 | 24 | 121 | ||
19 | A" | 843 | 912 | 1.082 | 24 | 122 | ||
20 | A" | 564 | 578 | 1.025 | 24 | 123 | ||
21 | A" | 198 | 174 | 0.879 | 24 | 124 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3195 | 3005 | 0.940 | 25 | 125 |
2 | A' | 3179 | 2955 | 0.930 | 25 | 126 | ||
3 | A' | 3145 | 2927 | 0.931 | 25 | 127 | ||
4 | A' | 3086 | 2878 | 0.932 | 25 | 128 | ||
5 | A' | 1524 | 1472 | 0.966 | 25 | 129 | ||
6 | A' | 1518 | 1454 | 0.958 | 25 | 130 | ||
7 | A' | 1452 | 1390 | 0.957 | 25 | 131 | ||
8 | A' | 1336 | 1270 | 0.951 | 25 | 132 | ||
9 | A' | 1218 | 1163 | 0.955 | 25 | 133 | ||
10 | A' | 1109 | 1065 | 0.960 | 25 | 134 | ||
11 | A' | 931 | 888 | 0.954 | 25 | 135 | ||
12 | A' | 670 | 633 | 0.945 | 25 | 136 | ||
13 | A' | 432 | 418 | 0.969 | 25 | 137 | ||
14 | A' | 348 | 336 | 0.967 | 25 | 138 | ||
15 | A' | 297 | 253 | 0.852 | 25 | 139 | ||
16 | A" | 3192 | 2997 | 0.939 | 25 | 140 | ||
17 | A" | 3172 | 2985 | 0.941 | 25 | 141 | ||
18 | A" | 3083 | 2947 | 0.956 | 25 | 142 | ||
19 | A" | 1503 | 1472 | 0.979 | 25 | 143 | ||
20 | A" | 1502 | 1454 | 0.968 | 25 | 144 | ||
21 | A" | 1434 | 1377 | 0.961 | 25 | 145 | ||
22 | A" | 1377 | 1334 | 0.969 | 25 | 146 | ||
23 | A" | 1179 | 1123 | 0.953 | 25 | 147 | ||
24 | A" | 976 | 972 | 0.996 | 25 | 148 | ||
25 | A" | 960 | 936 | 0.975 | 25 | 149 | ||
26 | A" | 334 | 317 | 0.950 | 25 | 150 | ||
27 | A" | 253 | 276 | 1.090 | 25 | 151 |
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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 |