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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 | ||
0.955 ± 0.017 | 32 | 169 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4436 | 4161 | 0.938 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1418 | 1360 | 0.959 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 350 | 346 | 0.988 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 156 | 158 | 1.013 | 4 | 4 |
CH | Methylidyne | 1 | Σ | 2868 | 2733 | 0.953 | 5 | 5 |
1 | Σ | 3159 | 5 | 6 | ||||
N2 | Nitrogen diatomic | 1 | Σg | 2441 | 2330 | 0.954 | 6 | 7 |
1 | Σg | 1821 | 1733 | 0.952 | 6 | 8 | ||
PH | phosphorus monohydride | 1 | Σ | 2400 | 2276 | 0.948 | 7 | 9 |
1 | Σ | 2426 | 2319 | 0.956 | 7 | 10 | ||
OH | Hydroxyl radical | 1 | Σ | 3820 | 3570 | 0.934 | 8 | 11 |
CO | Carbon monoxide | 1 | Σ | 2267 | 2143 | 0.945 | 9 | 12 |
1 | Σ | 2324 | 9 | 13 | ||||
SO | Sulfur monoxide | 1 | Σ | 1178 | 1138 | 0.966 | 10 | 14 |
1 | Σ | 1119 | 1054 | 0.942 | 10 | 15 | ||
HF | Hydrogen fluoride | 1 | Σ | 4279 | 3961 | 0.926 | 11 | 16 |
F2 | Fluorine diatomic | 1 | Σg | 935 | 894 | 0.956 | 12 | 17 |
HCl | Hydrogen chloride | 1 | Σ | 3060 | 2886 | 0.943 | 13 | 18 |
AlCl | Aluminum monochloride | 1 | Σ | 493 | 478 | 0.969 | 14 | 19 |
BeH2 | beryllium dihydride | 2 | Σu | 2264 | 2159 | 0.954 | 15 | 20 |
3 | Πu | 693 | 698 | 1.008 | 15 | 21 | ||
H2O | Water | 1 | A1 | 3923 | 3657 | 0.932 | 16 | 22 |
2 | A1 | 1692 | 1595 | 0.942 | 16 | 23 | ||
3 | B2 | 4017 | 3756 | 0.935 | 16 | 24 | ||
CO2 | Carbon dioxide | 1 | Σg | 1415 | 1333 | 0.942 | 17 | 25 |
2 | Σu | 2484 | 2349 | 0.946 | 17 | 26 | ||
3 | Πu | 691 | 667 | 0.966 | 17 | 27 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1218 | 1151 | 0.945 | 18 | 28 |
2 | A1 | 537 | 518 | 0.964 | 18 | 29 | ||
3 | B2 | 1428 | 1362 | 0.954 | 18 | 30 | ||
C2H2 | Acetylene | 1 | Σg | 3544 | 3374 | 0.952 | 19 | 31 |
2 | Σg | 2049 | 1974 | 0.964 | 19 | 32 | ||
3 | Σu | 3443 | 3289 | 0.955 | 19 | 33 | ||
4 | Πg | 603 | 612 | 1.015 | 19 | 34 | ||
5 | Πu | 785 | 730 | 0.930 | 19 | 35 | ||
NH3 | Ammonia | 1 | A1 | 3516 | 3337 | 0.949 | 20 | 36 |
2 | A1 | 1145 | 950 | 0.829 | 20 | 37 | ||
3 | E | 3645 | 3444 | 0.945 | 20 | 38 | ||
4 | E | 1687 | 1627 | 0.964 | 20 | 39 | ||
H2CO | Formaldehyde | 1 | A1 | 2962 | 2782 | 0.939 | 21 | 40 |
2 | A1 | 1851 | 1746 | 0.943 | 21 | 41 | ||
3 | A1 | 1576 | 1500 | 0.952 | 21 | 42 | ||
4 | B1 | 1214 | 1167 | 0.961 | 21 | 43 | ||
5 | B2 | 3029 | 2843 | 0.939 | 21 | 44 | ||
6 | B2 | 1300 | 1249 | 0.961 | 21 | 45 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 897 | 888 | 0.990 | 22 | 46 |
2 | A2" | 719 | 691 | 0.961 | 22 | 47 | ||
3 | E' | 1486 | 1449 | 0.975 | 22 | 48 | ||
4 | E' | 491 | 480 | 0.977 | 22 | 49 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 709 | 690 | 0.973 | 23 | 50 |
2 | A2" | 307 | 297 | 0.968 | 23 | 51 | ||
3 | E' | 993 | 935 | 0.941 | 23 | 52 | ||
4 | E' | 250 | 263 | 1.054 | 23 | 53 | ||
CH4 | Methane | 1 | A1 | 3056 | 2917 | 0.955 | 24 | 54 |
2 | E | 1576 | 1534 | 0.973 | 24 | 55 | ||
3 | T2 | 3180 | 3019 | 0.949 | 24 | 56 | ||
4 | T2 | 1370 | 1306 | 0.954 | 24 | 57 | ||
C2H4 | Ethylene | 1 | Ag | 3180 | 3026 | 0.952 | 25 | 58 |
2 | Ag | 1705 | 1623 | 0.952 | 25 | 59 | ||
3 | Ag | 1389 | 1342 | 0.967 | 25 | 60 | ||
4 | Au | 1059 | 1023 | 0.966 | 25 | 61 | ||
5 | B1u | 3161 | 2989 | 0.946 | 25 | 62 | ||
6 | B1u | 1489 | 1444 | 0.969 | 25 | 63 | ||
7 | B2g | 932 | 940 | 1.009 | 25 | 64 | ||
8 | B2u | 3269 | 3105 | 0.950 | 25 | 65 | ||
9 | B2u | 832 | 826 | 0.992 | 25 | 66 | ||
10 | B3g | 3243 | 3086 | 0.952 | 25 | 67 | ||
11 | B3g | 1243 | 1217 | 0.979 | 25 | 68 | ||
12 | B3u | 974 | 949 | 0.975 | 25 | 69 | ||
C3H2N2 | Malononitrile | 1 | A1 | 3103 | 2935 | 0.946 | 26 | 70 |
2 | A1 | 2382 | 2275 | 0.955 | 26 | 71 | ||
3 | A1 | 1485 | 1395 | 0.939 | 26 | 72 | ||
4 | A1 | 915 | 890 | 0.973 | 26 | 73 | ||
5 | A1 | 588 | 582 | 0.990 | 26 | 74 | ||
6 | A1 | 148 | 167 | 1.127 | 26 | 75 | ||
7 | A2 | 1268 | 1220 | 0.962 | 26 | 76 | ||
8 | A2 | 368 | 367 | 0.999 | 26 | 77 | ||
9 | B1 | 3150 | 2968 | 0.942 | 26 | 78 | ||
10 | B1 | 958 | 933 | 0.973 | 26 | 79 | ||
11 | B1 | 340 | 337 | 0.992 | 26 | 80 | ||
12 | B2 | 2384 | 2275 | 0.954 | 26 | 81 | ||
13 | B2 | 1374 | 1318 | 0.960 | 26 | 82 | ||
14 | B2 | 1006 | 982 | 0.976 | 26 | 83 | ||
15 | B2 | 371 | 366 | 0.987 | 26 | 84 | ||
C2H6 | Ethane | 1 | A1g | 3065 | 2954 | 0.964 | 27 | 85 |
2 | A1g | 1460 | 1388 | 0.951 | 27 | 86 | ||
3 | A1g | 1029 | 995 | 0.967 | 27 | 87 | ||
4 | A1u | 326 | 289 | 0.886 | 27 | 88 | ||
5 | A2u | 3063 | 2896 | 0.946 | 27 | 89 | ||
6 | A2u | 1431 | 1379 | 0.964 | 27 | 90 | ||
7 | Eg | 3127 | 2969 | 0.950 | 27 | 91 | ||
8 | Eg | 1525 | 1468 | 0.963 | 27 | 92 | ||
9 | Eg | 1246 | 1190 | 0.955 | 27 | 93 | ||
10 | Eu | 3149 | 2985 | 0.948 | 27 | 94 | ||
11 | Eu | 1529 | 1469 | 0.961 | 27 | 95 | ||
12 | Eu | 834 | 822 | 0.985 | 27 | 96 | ||
C3H5 | Allyl radical | 1 | A1 | 3286 | 3114 | 0.948 | 28 | 97 |
2 | A1 | 3189 | 3048 | 0.956 | 28 | 98 | ||
4 | A1 | 1550 | 1488 | 0.960 | 28 | 99 | ||
5 | A1 | 1299 | 1245 | 0.959 | 28 | 100 | ||
6 | A1 | 1057 | 1066 | 1.009 | 28 | 101 | ||
7 | A1 | 433 | 427 | 0.985 | 28 | 102 | ||
9 | A2 | 575 | 549 | 0.954 | 28 | 103 | ||
10 | B1 | 1032 | 968 | 0.938 | 28 | 104 | ||
11 | B1 | 797 | 802 | 1.006 | 28 | 105 | ||
12 | B1 | 544 | 518 | 0.952 | 28 | 106 | ||
13 | B2 | 3283 | 3105 | 0.946 | 28 | 107 | ||
14 | B2 | 3178 | 3016 | 0.949 | 28 | 108 | ||
15 | B2 | 1515 | 1463 | 0.965 | 28 | 109 | ||
16 | B2 | 1428 | 1389 | 0.973 | 28 | 110 | ||
17 | B2 | 1144 | 1182 | 1.033 | 28 | 111 | ||
C3H6 | Cyclopropane | 1 | A1' | 3177 | 3038 | 0.956 | 29 | 112 |
2 | A1' | 1558 | 1479 | 0.949 | 29 | 113 | ||
3 | A1' | 1240 | 1188 | 0.958 | 29 | 114 | ||
4 | A1" | 1183 | 1126 | 0.951 | 29 | 115 | ||
5 | A2' | 1116 | 1070 | 0.959 | 29 | 116 | ||
6 | A2" | 3271 | 3103 | 0.949 | 29 | 117 | ||
7 | A2" | 873 | 854 | 0.978 | 29 | 118 | ||
8 | E' | 3166 | 3025 | 0.955 | 29 | 119 | ||
9 | E' | 1499 | 1438 | 0.959 | 29 | 120 | ||
10 | E' | 1103 | 1029 | 0.933 | 29 | 121 | ||
11 | E' | 915 | 866 | 0.946 | 29 | 122 | ||
12 | E" | 3251 | 3082 | 0.948 | 29 | 123 | ||
13 | E" | 1240 | 1188 | 0.958 | 29 | 124 | ||
14 | E" | 763 | 739 | 0.968 | 29 | 125 | ||
CH2CHCH3 | Propene | 1 | A' | 3255 | 3090 | 0.949 | 30 | 126 |
2 | A' | 3174 | 3013 | 0.949 | 30 | 127 | ||
3 | A' | 3161 | 2991 | 0.946 | 30 | 128 | ||
4 | A' | 3140 | 2954 | 0.941 | 30 | 129 | ||
5 | A' | 3054 | 2871 | 0.940 | 30 | 130 | ||
6 | A' | 1735 | 1650 | 0.951 | 30 | 131 | ||
7 | A' | 1520 | 1470 | 0.967 | 30 | 132 | ||
8 | A' | 1474 | 1420 | 0.963 | 30 | 133 | ||
9 | A' | 1434 | 1378 | 0.961 | 30 | 134 | ||
10 | A' | 1333 | 1297 | 0.973 | 30 | 135 | ||
11 | A' | 1205 | 1171 | 0.972 | 30 | 136 | ||
12 | A' | 955 | 963 | 1.008 | 30 | 137 | ||
13 | A' | 942 | 920 | 0.977 | 30 | 138 | ||
14 | A' | 426 | 428 | 1.006 | 30 | 139 | ||
15 | A" | 3118 | 2954 | 0.947 | 30 | 140 | ||
16 | A" | 1504 | 1443 | 0.959 | 30 | 141 | ||
17 | A" | 1083 | 1045 | 0.964 | 30 | 142 | ||
18 | A" | 1024 | 991 | 0.968 | 30 | 143 | ||
19 | A" | 926 | 912 | 0.985 | 30 | 144 | ||
20 | A" | 584 | 578 | 0.989 | 30 | 145 | ||
21 | A" | 194 | 174 | 0.896 | 30 | 146 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3165 | 3005 | 0.950 | 31 | 147 |
2 | A' | 3149 | 2955 | 0.938 | 31 | 148 | ||
3 | A' | 3122 | 2927 | 0.937 | 31 | 149 | ||
4 | A' | 3067 | 2878 | 0.938 | 31 | 150 | ||
5 | A' | 1526 | 1472 | 0.964 | 31 | 151 | ||
6 | A' | 1519 | 1454 | 0.957 | 31 | 152 | ||
7 | A' | 1455 | 1390 | 0.955 | 31 | 153 | ||
8 | A' | 1352 | 1270 | 0.940 | 31 | 154 | ||
9 | A' | 1216 | 1163 | 0.956 | 31 | 155 | ||
10 | A' | 1116 | 1065 | 0.954 | 31 | 156 | ||
11 | A' | 932 | 888 | 0.953 | 31 | 157 | ||
12 | A' | 676 | 633 | 0.936 | 31 | 158 | ||
13 | A' | 432 | 418 | 0.969 | 31 | 159 | ||
14 | A' | 347 | 336 | 0.968 | 31 | 160 | ||
15 | A' | 290 | 253 | 0.873 | 31 | 161 | ||
16 | A" | 3160 | 2997 | 0.948 | 31 | 162 | ||
17 | A" | 3141 | 2985 | 0.950 | 31 | 163 | ||
18 | A" | 3063 | 2947 | 0.962 | 31 | 164 | ||
19 | A" | 1508 | 1472 | 0.976 | 31 | 165 | ||
20 | A" | 1506 | 1454 | 0.965 | 31 | 166 | ||
21 | A" | 1443 | 1377 | 0.954 | 31 | 167 | ||
22 | A" | 1382 | 1334 | 0.965 | 31 | 168 | ||
23 | A" | 1178 | 1123 | 0.953 | 31 | 169 | ||
24 | A" | 977 | 972 | 0.994 | 31 | 170 | ||
25 | A" | 957 | 936 | 0.978 | 31 | 171 | ||
26 | A" | 335 | 317 | 0.947 | 31 | 172 | ||
27 | A" | 253 | 276 | 1.093 | 31 | 173 |
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100 | ![]() |
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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 |