![]() |
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 | ||
0.901 ± 0.080 | 60 | 159 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
BeH | beryllium monohydride | 1 | Σ | 2129 | 1987 | 0.933 | 1 | 1 |
CH | Methylidyne | 1 | Σ | 3035 | 2733 | 0.901 | 2 | 2 |
SiH | Silylidyne | 1 | Σ | 2121 | 1971 | 0.929 | 3 | 3 |
NH | Imidogen | 1 | Σ | 3544 | 3126 | 0.882 | 4 | 4 |
BN | boron nitride | 1 | Σ | 1778 | 1490 | 0.838 | 5 | 5 |
CN | Cyano radical | 1 | Σ | 2451 | 2042 | 0.833 | 6 | 6 |
AlN | Aluminum nitride | 1 | Σ | 719 | 747 | 1.039 | 7 | 7 |
SiN | Silicon nitride | 1 | Σ | 1309 | 1138 | 0.870 | 8 | 8 |
PH | phosphorus monohydride | 1 | Σ | 2485 | 2276 | 0.916 | 9 | 9 |
CP | Carbon monophosphide | 1 | Σ | 1448 | 1226 | 0.846 | 10 | 10 |
OH | Hydroxyl radical | 1 | Σ | 4053 | 3570 | 0.881 | 11 | 11 |
BO | boron monoxide | 1 | Σ | 2097 | 1862 | 0.888 | 12 | 12 |
NO | Nitric oxide | 1 | Σ | 2253 | 1876 | 0.833 | 13 | 13 |
O2 | Oxygen diatomic | 1 | Σg | 2004 | 1556 | 0.777 | 14 | 14 |
AlO | Aluminum monoxide | 1 | Σ | 783 | 965 | 1.232 | 15 | 15 |
PO | Phosphorus monoxide | 1 | Σ | 1434 | 1220 | 0.851 | 16 | 16 |
DS | Mercapto-d | 1 | Σ | 2035 | 17 | 17 | ||
HS | Mercapto radical | 1 | Σ | 2834 | 2599 | 0.917 | 18 | 18 |
BS | boron sulfide | 1 | Σ | 1261 | 1167 | 0.926 | 19 | 19 |
NS | Mononitrogen monosulfide | 1 | Σ | 1343 | 1204 | 0.896 | 20 | 20 |
SO | Sulfur monoxide | 1 | Σ | 1372 | 1138 | 0.829 | 21 | 21 |
1 | Σ | 1353 | 1054 | 0.779 | 21 | 22 | ||
AlS | Aluminum sulfide | 1 | Σ | 681 | 610 | 0.896 | 22 | 23 |
PS | phosphorus sulfide | 1 | Σ | 823 | 23 | 24 | ||
S2 | Sulfur diatomic | 1 | Σg | 818 | 720 | 0.880 | 24 | 25 |
HSe | Selenium monohydride | 1 | Σ | 2560 | 25 | 26 | ||
SeO | Selenium monoxide | 1 | Σ | 1121 | 906 | 0.808 | 26 | 27 |
CF | Fluoromethylidyne | 1 | Σ | 1417 | 1286 | 0.908 | 27 | 28 |
NF | nitrogen fluoride | 1 | Σ | 1259 | 1123 | 0.892 | 28 | 29 |
FO | Oxygen monofluoride | 1 | Σ | 1246 | 1033 | 0.829 | 29 | 30 |
SiF | silicon monofluoride | 1 | Σ | 897 | 848 | 0.946 | 30 | 31 |
PF | phosphorus monofluoride | 1 | Σ | 903 | 838 | 0.928 | 31 | 32 |
CCl | carbon monochloride | 1 | Σ | 867 | 866 | 0.998 | 32 | 33 |
ClO | Monochlorine monoxide | 1 | Σ | 870 | 843 | 0.968 | 33 | 34 |
SiCl | Clorosilylidyne | 1 | Σ | 528 | 531 | 1.007 | 34 | 35 |
BH2 | boron dihydride | 2 | A1 | 1125 | 954 | 0.847 | 35 | 36 |
AlH2 | aluminum dihydride | 1 | A1 | 1943 | 1770 | 0.911 | 36 | 37 |
2 | A1 | 820 | 760 | 0.926 | 36 | 38 | ||
3 | B2 | 1953 | 1807 | 0.925 | 36 | 39 | ||
CH2 | Methylene | 1 | A1 | 3259 | 2806 | 0.861 | 37 | 40 |
2 | A1 | 1300 | 963 | 0.741 | 37 | 41 | ||
3 | B2 | 3468 | 3190 | 0.920 | 37 | 42 | ||
C2H | Ethynyl radical | 1 | Σ | 3621 | 3299 | 0.911 | 38 | 43 |
2 | Σ | 2281 | 1841 | 0.807 | 38 | 44 | ||
3 | Π | 751 | 372 | 0.495 | 38 | 45 | ||
PH2 | Phosphino radical | 1 | A1 | 2507 | 2310 | 0.921 | 39 | 46 |
2 | A1 | 1222 | 1102 | 0.902 | 39 | 47 | ||
HCO | Formyl radical | 1 | A' | 2946 | 2434 | 0.826 | 40 | 48 |
2 | A' | 2130 | 1868 | 0.877 | 40 | 49 | ||
3 | A' | 1249 | 1081 | 0.865 | 40 | 50 | ||
HO2 | Hydroperoxy radical | 1 | A' | 4070 | 3436 | 0.844 | 41 | 51 |
2 | A' | 1607 | 1392 | 0.866 | 41 | 52 | ||
3 | A' | 1251 | 1098 | 0.877 | 41 | 53 | ||
BO2 | Boron dioxide | 3 | Πu | 536 | 448 | 0.836 | 42 | 54 |
NO2 | Nitrogen dioxide | 1 | A1 | 1622 | 1318 | 0.813 | 43 | 55 |
2 | A1 | 855 | 750 | 0.877 | 43 | 56 | ||
3 | B2 | 1925 | 1618 | 0.841 | 43 | 57 | ||
NF2 | Difluoroamino radical | 1 | A1 | 1271 | 1075 | 0.846 | 44 | 58 |
2 | A1 | 670 | 573 | 0.855 | 44 | 59 | ||
3 | B2 | 1179 | 942 | 0.799 | 44 | 60 | ||
OClO | Chlorine dioxide | 1 | A1 | 1138 | 946 | 0.831 | 45 | 61 |
2 | A1 | 543 | 448 | 0.824 | 45 | 62 | ||
3 | B2 | 1323 | 1110 | 0.839 | 45 | 63 | ||
ClOO | chloroperoxy radical | 1 | A' | 1198 | 1443 | 1.205 | 46 | 64 |
2 | A' | 810 | 414 | 0.511 | 46 | 65 | ||
3 | A' | 486 | 201 | 0.414 | 46 | 66 | ||
ClS2 | Sulfur chloride | 1 | A' | 595 | 662 | 1.112 | 47 | 67 |
2 | A' | 531 | 450 | 0.847 | 47 | 68 | ||
3 | A' | 239 | 196 | 0.819 | 47 | 69 | ||
CH3 | Methyl radical | 1 | A1' | 3246 | 3004 | 0.926 | 48 | 70 |
2 | A2" | 174 | 606 | 3.485 | 48 | 71 | ||
3 | E' | 3423 | 3161 | 0.923 | 48 | 72 | ||
4 | E' | 1522 | 1396 | 0.917 | 48 | 73 | ||
C4 | Carbon tetramer | 3 | Σu | 1292 | 1549 | 1.199 | 49 | 74 |
4 | Πg | 467 | 323 | 0.691 | 49 | 75 | ||
5 | Πu | 212 | 160 | 0.756 | 49 | 76 | ||
SiH3 | Silyl radical | 1 | A1 | 2297 | 2136 | 0.930 | 50 | 77 |
2 | A1 | 903 | 728 | 0.806 | 50 | 78 | ||
3 | E | 2313 | 2185 | 0.945 | 50 | 79 | ||
4 | E | 1010 | 922 | 0.913 | 50 | 80 | ||
CF3 | Trifluoromethyl radical | 1 | A1 | 1221 | 1089 | 0.892 | 51 | 81 |
2 | A1 | 772 | 701 | 0.909 | 51 | 82 | ||
3 | E | 1424 | 1260 | 0.885 | 51 | 83 | ||
4 | E | 562 | 509 | 0.906 | 51 | 84 | ||
C2H3 | vinyl | 1 | A' | 3376 | 3141 | 0.930 | 52 | 85 |
2 | A' | 3333 | 2953 | 0.886 | 52 | 86 | ||
3 | A' | 3249 | 2912 | 0.896 | 52 | 87 | ||
5 | A' | 1508 | 1360 | 0.902 | 52 | 88 | ||
7 | A' | 826 | 674 | 0.816 | 52 | 89 | ||
8 | A" | 1057 | 895 | 0.847 | 52 | 90 | ||
9 | A" | 966 | 857 | 0.887 | 52 | 91 | ||
CH2OH | Hydroxymethyl radical | 1 | A | 4176 | 3650 | 0.874 | 53 | 92 |
4 | A | 1607 | 1459 | 0.908 | 53 | 93 | ||
5 | A | 1469 | 1334 | 0.908 | 53 | 94 | ||
6 | A | 1274 | 1176 | 0.923 | 53 | 95 | ||
7 | A | 1150 | 1048 | 0.912 | 53 | 96 | ||
8 | A | 884 | 482 | 0.545 | 53 | 97 | ||
9 | A | 400 | 234 | 0.585 | 53 | 98 | ||
C3H3 | Propargyl radical | 1 | A1 | 3620 | 3322 | 0.918 | 54 | 99 |
6 | B1 | 764 | 687 | 0.899 | 54 | 100 | ||
7 | B1 | 507 | 490 | 0.966 | 54 | 101 | ||
C2H5 | Ethyl radical | 1 | A' | 3271 | 3033 | 0.927 | 55 | 102 |
2 | A' | 3183 | 2842 | 0.893 | 55 | 103 | ||
5 | A' | 1588 | 1440 | 0.907 | 55 | 104 | ||
6 | A' | 1527 | 1366 | 0.895 | 55 | 105 | ||
7 | A' | 1106 | 1138 | 1.029 | 55 | 106 | ||
9 | A' | 529 | 528 | 0.999 | 55 | 107 | ||
10 | A" | 3367 | 3112 | 0.924 | 55 | 108 | ||
11 | A" | 3214 | 2987 | 0.929 | 55 | 109 | ||
12 | A" | 1604 | 1440 | 0.898 | 55 | 110 | ||
13 | A" | 1302 | 1175 | 0.903 | 55 | 111 | ||
CH3CHCH3 | Isopropyl radical | 1 | A' | 3283 | 3052 | 0.930 | 56 | 112 |
2 | A' | 3212 | 3052 | 0.950 | 56 | 113 | ||
3 | A' | 3176 | 2920 | 0.919 | 56 | 114 | ||
4 | A' | 3115 | 2850 | 0.915 | 56 | 115 | ||
5 | A' | 1608 | 1468 | 0.913 | 56 | 116 | ||
6 | A' | 1605 | 1440 | 0.897 | 56 | 117 | ||
8 | A' | 1277 | 1165 | 0.912 | 56 | 118 | ||
10 | A' | 923 | 879 | 0.952 | 56 | 119 | ||
12 | A' | 381 | 364 | 0.956 | 56 | 120 | ||
14 | A" | 3213 | 2920 | 0.909 | 56 | 121 | ||
15 | A" | 3172 | 2920 | 0.920 | 56 | 122 | ||
16 | A" | 3111 | 2830 | 0.910 | 56 | 123 | ||
19 | A" | 1538 | 1388 | 0.902 | 56 | 124 | ||
20 | A" | 1474 | 1378 | 0.935 | 56 | 125 | ||
C6H5 | phenyl | 1 | A1 | 3349 | 3086 | 0.922 | 57 | 126 |
2 | A1 | 3336 | 3072 | 0.921 | 57 | 127 | ||
3 | A1 | 3311 | 3037 | 0.917 | 57 | 128 | ||
4 | A1 | 1734 | 1497 | 0.864 | 57 | 129 | ||
5 | A1 | 1610 | 1439 | 0.894 | 57 | 130 | ||
6 | A1 | 1264 | 1151 | 0.911 | 57 | 131 | ||
7 | A1 | 1118 | 1028 | 0.919 | 57 | 132 | ||
8 | A1 | 1079 | 998 | 0.925 | 57 | 133 | ||
9 | A1 | 1070 | 973 | 0.910 | 57 | 134 | ||
10 | A1 | 661 | 605 | 0.916 | 57 | 135 | ||
11 | A2 | 1093 | 945 | 0.864 | 57 | 136 | ||
12 | A2 | 933 | 816 | 0.874 | 57 | 137 | ||
13 | A2 | 449 | 57 | 138 | ||||
14 | B1 | 1116 | 990 | 0.887 | 57 | 139 | ||
15 | B1 | 1000 | 873 | 0.873 | 57 | 140 | ||
16 | B1 | 801 | 703 | 0.877 | 57 | 141 | ||
17 | B1 | 745 | 655 | 0.879 | 57 | 142 | ||
18 | B1 | 470 | 415 | 0.883 | 57 | 143 | ||
19 | B2 | 3344 | 3070 | 0.918 | 57 | 144 | ||
20 | B2 | 3321 | 3060 | 0.921 | 57 | 145 | ||
21 | B2 | 1767 | 1593 | 0.902 | 57 | 146 | ||
22 | B2 | 1581 | 1432 | 0.906 | 57 | 147 | ||
23 | B2 | 1418 | 1310 | 0.924 | 57 | 148 | ||
24 | B2 | 1325 | 1281 | 0.967 | 57 | 149 | ||
25 | B2 | 1199 | 1159 | 0.967 | 57 | 150 | ||
26 | B2 | 1132 | 1060 | 0.936 | 57 | 151 | ||
27 | B2 | 650 | 588 | 0.904 | 57 | 152 |
![]() |
70 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
60 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
50 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
40 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
30 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
20 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
10 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
0 | ![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
![]() |
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 |