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 | ||
0.966 ± 0.019 | 47 | 122 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1400 | 1360 | 0.971 | 1 | 1 |
C2 | Carbon diatomic | 1 | Σg | 1856 | 1827 | 0.984 | 2 | 2 |
SiH | Silylidyne | 1 | Σ | 2035 | 1971 | 0.968 | 3 | 3 |
CN | Cyano radical | 1 | Σ | 2125 | 2042 | 0.961 | 4 | 4 |
N2 | Nitrogen diatomic | 1 | Σg | 2355 | 2330 | 0.989 | 5 | 5 |
P2 | Phosphorus diatomic | 1 | Σg | 777 | 775 | 0.997 | 6 | 6 |
OH | Hydroxyl radical | 1 | Σ | 3738 | 3570 | 0.955 | 7 | 7 |
CO | Carbon monoxide | 1 | Σ | 2163 | 2143 | 0.991 | 8 | 8 |
NO | Nitric oxide | 1 | Σ | 2104 | 1876 | 0.892 | 9 | 9 |
O2 | Oxygen diatomic | 1 | Σg | 1590 | 1556 | 0.979 | 10 | 10 |
MgO | magnesium oxide | 1 | Σ | 809 | 775 | 0.957 | 11 | 11 |
SiO | Silicon monoxide | 1 | Σ | 1235 | 1230 | 0.995 | 12 | 12 |
SO | Sulfur monoxide | 1 | Σ | 1157 | 1138 | 0.984 | 13 | 13 |
S2 | Sulfur diatomic | 1 | Σg | 721 | 720 | 0.999 | 14 | 14 |
HF | Hydrogen fluoride | 1 | Σ | 4182 | 3961 | 0.947 | 15 | 15 |
BF | Boron monofluoride | 1 | Σ | 1411 | 1379 | 0.977 | 16 | 16 |
CF | Fluoromethylidyne | 1 | Σ | 1326 | 1286 | 0.970 | 17 | 17 |
NF | nitrogen fluoride | 1 | Σ | 1156 | 1123 | 0.971 | 18 | 18 |
F2 | Fluorine diatomic | 1 | Σg | 925 | 894 | 0.966 | 19 | 19 |
AlF | Aluminum monofluoride | 1 | Σ | 795 | 793 | 0.996 | 20 | 20 |
HCl | Hydrogen chloride | 1 | Σ | 3012 | 2886 | 0.958 | 21 | 21 |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 843 | 0.999 | 22 | 22 |
ClF | Chlorine monofluoride | 1 | Σ | 778 | 773 | 0.994 | 23 | 23 |
Cl2 | Chlorine diatomic | 1 | Σg | 552 | 554 | 1.004 | 24 | 24 |
HCN | Hydrogen cyanide | 1 | Σ | 3440 | 3312 | 0.963 | 25 | 25 |
2 | Σ | 2123 | 2089 | 0.984 | 25 | 26 | ||
3 | Π | 723 | 712 | 0.984 | 25 | 27 | ||
H2O | Water | 1 | A1 | 3841 | 3657 | 0.952 | 26 | 28 |
2 | A1 | 1668 | 1595 | 0.956 | 26 | 29 | ||
3 | B2 | 3943 | 3756 | 0.953 | 26 | 30 | ||
CO2 | Carbon dioxide | 1 | Σg | 1351 | 1333 | 0.986 | 27 | 31 |
2 | Σu | 2399 | 2349 | 0.979 | 27 | 32 | ||
3 | Πu | 667 | 667 | 1.000 | 27 | 33 | ||
N2O | Nitrous oxide | 1 | Σ | 2291 | 2224 | 0.971 | 28 | 34 |
2 | Σ | 1305 | 1285 | 0.985 | 28 | 35 | ||
3 | Π | 606 | 589 | 0.972 | 28 | 36 | ||
O3 | Ozone | 1 | A1 | 1158 | 1110 | 0.959 | 29 | 37 |
2 | A1 | 720 | 705 | 0.980 | 29 | 38 | ||
3 | B2 | 1062 | 1042 | 0.982 | 29 | 39 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2732 | 2615 | 0.957 | 30 | 40 |
2 | A1 | 1211 | 1183 | 0.977 | 30 | 41 | ||
3 | B2 | 2749 | 2626 | 0.955 | 30 | 42 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1172 | 1151 | 0.982 | 31 | 43 |
2 | A1 | 520 | 518 | 0.996 | 31 | 44 | ||
3 | B2 | 1391 | 1362 | 0.979 | 31 | 45 | ||
CS2 | Carbon disulfide | 1 | Σg | 671 | 658 | 0.981 | 32 | 46 |
2 | Σu | 1564 | 1535 | 0.981 | 32 | 47 | ||
3 | Πu | 403 | 397 | 0.984 | 32 | 48 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1856 | 1844 | 0.994 | 33 | 49 |
2 | A' | 805 | 766 | 0.951 | 33 | 50 | ||
3 | A' | 551 | 520 | 0.944 | 33 | 51 | ||
ClCN | chlorocyanogen | 1 | Σ | 2251 | 2216 | 0.984 | 34 | 52 |
2 | Σ | 745 | 744 | 0.999 | 34 | 53 | ||
3 | Π | 387 | 378 | 0.976 | 34 | 54 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1945 | 1900 | 0.977 | 35 | 55 |
2 | A2" | 717 | 698 | 0.973 | 35 | 56 | ||
3 | E' | 1951 | 1883 | 0.965 | 35 | 57 | ||
4 | E' | 796 | 783 | 0.984 | 35 | 58 | ||
C2H2 | Acetylene | 1 | Σg | 3506 | 3374 | 0.962 | 36 | 59 |
2 | Σg | 2009 | 1974 | 0.983 | 36 | 60 | ||
3 | Σu | 3415 | 3289 | 0.963 | 36 | 61 | ||
4 | Πg | 587 | 612 | 1.042 | 36 | 62 | ||
5 | Πu | 748 | 730 | 0.976 | 36 | 63 | ||
CCH2 | vinylidene | 1 | A1 | 3134 | 3025 | 0.965 | 37 | 64 |
2 | A1 | 1670 | 1635 | 0.979 | 37 | 65 | ||
3 | A1 | 1227 | 1165 | 0.949 | 37 | 66 | ||
NH3 | Ammonia | 1 | A1 | 3479 | 3337 | 0.959 | 38 | 67 |
2 | A1 | 1106 | 950 | 0.859 | 38 | 68 | ||
3 | E | 3604 | 3444 | 0.956 | 38 | 69 | ||
4 | E | 1689 | 1627 | 0.963 | 38 | 70 | ||
N2H2 | (E)-diazene | 1 | Ag | 3268 | 3058 | 0.936 | 39 | 71 |
2 | Ag | 1623 | 1583 | 0.976 | 39 | 72 | ||
3 | Ag | 1564 | 1529 | 0.978 | 39 | 73 | ||
4 | Au | 1331 | 1289 | 0.968 | 39 | 74 | ||
5 | Bu | 3301 | 3120 | 0.945 | 39 | 75 | ||
6 | Bu | 1352 | 1316 | 0.974 | 39 | 76 | ||
PH3 | Phosphine | 1 | A1 | 2423 | 2323 | 0.959 | 40 | 77 |
2 | A1 | 1024 | 992 | 0.969 | 40 | 78 | ||
3 | E | 2433 | 2328 | 0.957 | 40 | 79 | ||
4 | E | 1148 | 1118 | 0.974 | 40 | 80 | ||
H2CO | Formaldehyde | 1 | A1 | 2932 | 2782 | 0.949 | 41 | 81 |
2 | A1 | 1786 | 1746 | 0.977 | 41 | 82 | ||
3 | A1 | 1545 | 1500 | 0.971 | 41 | 83 | ||
4 | B1 | 1194 | 1167 | 0.977 | 41 | 84 | ||
5 | B2 | 2999 | 2843 | 0.948 | 41 | 85 | ||
6 | B2 | 1277 | 1249 | 0.978 | 41 | 86 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3809 | 3599 | 0.945 | 42 | 87 |
2 | A | 1439 | 1402 | 0.974 | 42 | 88 | ||
3 | A | 916 | 877 | 0.958 | 42 | 89 | ||
4 | A | 364 | 371 | 1.019 | 42 | 90 | ||
5 | B | 3808 | 3608 | 0.948 | 42 | 91 | ||
6 | B | 1326 | 1266 | 0.954 | 42 | 92 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3090 | 2971 | 0.961 | 43 | 93 |
2 | A1 | 1503 | 1456 | 0.969 | 43 | 94 | ||
3 | A1 | 1073 | 1059 | 0.987 | 43 | 95 | ||
4 | B1 | 1010 | 990 | 0.980 | 43 | 96 | ||
5 | B2 | 3181 | 3025 | 0.951 | 43 | 97 | ||
6 | B2 | 1005 | 991 | 0.986 | 43 | 98 | ||
BCl3 | Borane, trichloro- | 1 | A1' | 479 | 471 | 0.984 | 44 | 99 |
2 | A2" | 465 | 460 | 0.990 | 44 | 100 | ||
3 | E' | 975 | 956 | 0.980 | 44 | 101 | ||
4 | E' | 258 | 243 | 0.942 | 44 | 102 | ||
CH4 | Methane | 1 | A1 | 3040 | 2917 | 0.959 | 45 | 103 |
2 | E | 1572 | 1534 | 0.976 | 45 | 104 | ||
3 | T2 | 3161 | 3019 | 0.955 | 45 | 105 | ||
4 | T2 | 1345 | 1306 | 0.971 | 45 | 106 | ||
SiH4 | Silane | 1 | A1 | 2261 | 2187 | 0.967 | 46 | 107 |
2 | E | 993 | 975 | 0.982 | 46 | 108 | ||
3 | T2 | 2269 | 2191 | 0.966 | 46 | 109 | ||
4 | T2 | 937 | 914 | 0.975 | 46 | 110 | ||
C2H4 | Ethylene | 1 | Ag | 3161 | 3026 | 0.957 | 47 | 111 |
2 | Ag | 1676 | 1623 | 0.968 | 47 | 112 | ||
3 | Ag | 1372 | 1342 | 0.979 | 47 | 113 | ||
4 | Au | 1050 | 1023 | 0.974 | 47 | 114 | ||
5 | B1u | 3145 | 2989 | 0.950 | 47 | 115 | ||
6 | B1u | 1480 | 1444 | 0.975 | 47 | 116 | ||
7 | B2g | 947 | 940 | 0.992 | 47 | 117 | ||
8 | B2u | 3253 | 3105 | 0.955 | 47 | 118 | ||
9 | B2u | 823 | 826 | 1.003 | 47 | 119 | ||
10 | B3g | 3227 | 3086 | 0.956 | 47 | 120 | ||
11 | B3g | 1244 | 1217 | 0.979 | 47 | 121 | ||
12 | B3u | 969 | 949 | 0.979 | 47 | 122 |
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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 |