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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 | ||
0.962 ± 0.017 | 27 | 127 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4403 | 4161 | 0.945 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1386 | 1360 | 0.981 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 345 | 346 | 1.004 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 151 | 158 | 1.041 | 4 | 4 |
N2 | Nitrogen diatomic | 1 | Σg | 2385 | 2330 | 0.977 | 5 | 5 |
1 | Σg | 1757 | 1733 | 0.987 | 5 | 6 | ||
OH | Hydroxyl radical | 1 | Σ | 3750 | 3570 | 0.952 | 6 | 7 |
CO | Carbon monoxide | 1 | Σ | 2180 | 2143 | 0.983 | 7 | 8 |
1 | Σ | 1814 | 7 | 9 | ||||
HF | Hydrogen fluoride | 1 | Σ | 4159 | 3961 | 0.952 | 8 | 10 |
F2 | Fluorine diatomic | 1 | Σg | 1007 | 894 | 0.888 | 9 | 11 |
HCl | Hydrogen chloride | 1 | Σ | 3009 | 2886 | 0.959 | 10 | 12 |
AlCl | Aluminum monochloride | 1 | Σ | 473 | 478 | 1.009 | 11 | 13 |
BeH2 | beryllium dihydride | 2 | Σu | 2234 | 2159 | 0.966 | 12 | 14 |
3 | Πu | 710 | 698 | 0.983 | 12 | 15 | ||
H2O | Water | 1 | A1 | 3846 | 3657 | 0.951 | 13 | 16 |
2 | A1 | 1658 | 1595 | 0.962 | 13 | 17 | ||
3 | B2 | 3953 | 3756 | 0.950 | 13 | 18 | ||
CO2 | Carbon dioxide | 1 | Σg | 1368 | 1333 | 0.974 | 14 | 19 |
2 | Σu | 2393 | 2349 | 0.981 | 14 | 20 | ||
3 | Πu | 682 | 667 | 0.978 | 14 | 21 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1185 | 1151 | 0.972 | 15 | 22 |
2 | A1 | 523 | 518 | 0.989 | 15 | 23 | ||
3 | B2 | 1374 | 1362 | 0.991 | 15 | 24 | ||
C2H2 | Acetylene | 1 | Σg | 3525 | 3374 | 0.957 | 16 | 25 |
2 | Σg | 2035 | 1974 | 0.970 | 16 | 26 | ||
3 | Σu | 3413 | 3289 | 0.964 | 16 | 27 | ||
4 | Πg | 632 | 612 | 0.969 | 16 | 28 | ||
5 | Πu | 769 | 730 | 0.949 | 16 | 29 | ||
NH3 | Ammonia | 1 | A1 | 3494 | 3337 | 0.955 | 17 | 30 |
2 | A1 | 1068 | 950 | 0.890 | 17 | 31 | ||
3 | E | 3620 | 3444 | 0.951 | 17 | 32 | ||
4 | E | 1686 | 1627 | 0.965 | 17 | 33 | ||
H2CO | Formaldehyde | 1 | A1 | 2956 | 2782 | 0.941 | 18 | 34 |
2 | A1 | 1802 | 1746 | 0.969 | 18 | 35 | ||
3 | A1 | 1544 | 1500 | 0.971 | 18 | 36 | ||
4 | B1 | 1203 | 1167 | 0.970 | 18 | 37 | ||
5 | B2 | 3022 | 2843 | 0.941 | 18 | 38 | ||
6 | B2 | 1275 | 1249 | 0.980 | 18 | 39 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 899 | 888 | 0.988 | 19 | 40 |
2 | A2" | 698 | 691 | 0.991 | 19 | 41 | ||
3 | E' | 1485 | 1449 | 0.976 | 19 | 42 | ||
4 | E' | 481 | 480 | 0.999 | 19 | 43 | ||
NF3 | Nitrogen trifluoride | 1 | A1 | 1078 | 1032 | 0.958 | 20 | 44 |
2 | A1 | 676 | 647 | 0.956 | 20 | 45 | ||
3 | E | 982 | 907 | 0.924 | 20 | 46 | ||
4 | E | 515 | 492 | 0.955 | 20 | 47 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 694 | 690 | 0.994 | 21 | 48 |
2 | A2" | 300 | 297 | 0.991 | 21 | 49 | ||
3 | E' | 958 | 935 | 0.976 | 21 | 50 | ||
4 | E' | 245 | 263 | 1.074 | 21 | 51 | ||
CH4 | Methane | 1 | A1 | 3042 | 2917 | 0.959 | 22 | 52 |
2 | E | 1584 | 1534 | 0.969 | 22 | 53 | ||
3 | T2 | 3158 | 3019 | 0.956 | 22 | 54 | ||
4 | T2 | 1363 | 1306 | 0.958 | 22 | 55 | ||
C2H4 | Ethylene | 1 | Ag | 3172 | 3026 | 0.954 | 23 | 56 |
2 | Ag | 1694 | 1623 | 0.958 | 23 | 57 | ||
3 | Ag | 1382 | 1342 | 0.971 | 23 | 58 | ||
4 | Au | 1037 | 1023 | 0.987 | 23 | 59 | ||
5 | B1u | 3152 | 2989 | 0.948 | 23 | 60 | ||
6 | B1u | 1487 | 1444 | 0.971 | 23 | 61 | ||
7 | B2g | 956 | 940 | 0.982 | 23 | 62 | ||
8 | B2u | 3258 | 3105 | 0.953 | 23 | 63 | ||
9 | B2u | 829 | 826 | 0.997 | 23 | 64 | ||
10 | B3g | 3231 | 3086 | 0.955 | 23 | 65 | ||
11 | B3g | 1253 | 1217 | 0.971 | 23 | 66 | ||
12 | B3u | 979 | 949 | 0.970 | 23 | 67 | ||
C2H6 | Ethane | 1 | A1g | 3050 | 2954 | 0.969 | 24 | 68 |
2 | A1g | 1445 | 1388 | 0.960 | 24 | 69 | ||
3 | A1g | 1021 | 995 | 0.975 | 24 | 70 | ||
4 | A1u | 311 | 289 | 0.929 | 24 | 71 | ||
5 | A2u | 3048 | 2896 | 0.950 | 24 | 72 | ||
6 | A2u | 1427 | 1379 | 0.966 | 24 | 73 | ||
7 | Eg | 3106 | 2969 | 0.956 | 24 | 74 | ||
8 | Eg | 1527 | 1468 | 0.962 | 24 | 75 | ||
9 | Eg | 1239 | 1190 | 0.960 | 24 | 76 | ||
10 | Eu | 3128 | 2985 | 0.954 | 24 | 77 | ||
11 | Eu | 1528 | 1469 | 0.961 | 24 | 78 | ||
12 | Eu | 831 | 822 | 0.990 | 24 | 79 | ||
C3H5 | Allyl radical | 1 | A1 | 3267 | 3114 | 0.953 | 25 | 80 |
2 | A1 | 3175 | 3048 | 0.960 | 25 | 81 | ||
4 | A1 | 1535 | 1488 | 0.969 | 25 | 82 | ||
5 | A1 | 1282 | 1245 | 0.971 | 25 | 83 | ||
6 | A1 | 1042 | 1066 | 1.023 | 25 | 84 | ||
7 | A1 | 423 | 427 | 1.010 | 25 | 85 | ||
9 | A2 | 547 | 549 | 1.003 | 25 | 86 | ||
10 | B1 | 999 | 968 | 0.969 | 25 | 87 | ||
11 | B1 | 802 | 802 | 1.000 | 25 | 88 | ||
12 | B1 | 526 | 518 | 0.984 | 25 | 89 | ||
13 | B2 | 3264 | 3105 | 0.951 | 25 | 90 | ||
14 | B2 | 3162 | 3016 | 0.954 | 25 | 91 | ||
15 | B2 | 1523 | 1463 | 0.961 | 25 | 92 | ||
16 | B2 | 1428 | 1389 | 0.973 | 25 | 93 | ||
17 | B2 | 1186 | 1182 | 0.997 | 25 | 94 | ||
C3H6 | Cyclopropane | 1 | A1' | 3170 | 3038 | 0.958 | 26 | 95 |
2 | A1' | 1545 | 1479 | 0.958 | 26 | 96 | ||
3 | A1' | 1226 | 1188 | 0.969 | 26 | 97 | ||
4 | A1" | 1166 | 1126 | 0.966 | 26 | 98 | ||
5 | A2' | 1099 | 1070 | 0.974 | 26 | 99 | ||
6 | A2" | 3259 | 3103 | 0.952 | 26 | 100 | ||
7 | A2" | 857 | 854 | 0.997 | 26 | 101 | ||
8 | E' | 3158 | 3025 | 0.958 | 26 | 102 | ||
9 | E' | 1490 | 1438 | 0.965 | 26 | 103 | ||
10 | E' | 1067 | 1029 | 0.964 | 26 | 104 | ||
11 | E' | 902 | 866 | 0.960 | 26 | 105 | ||
12 | E" | 3239 | 3082 | 0.952 | 26 | 106 | ||
13 | E" | 1223 | 1188 | 0.971 | 26 | 107 | ||
14 | E" | 743 | 739 | 0.995 | 26 | 108 |
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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 |