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 | ||
0.913 ± 0.032 | 49 | 165 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1428 | 1360 | 0.952 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 338 | 346 | 1.025 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1179 | 1133 | 0.961 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 156 | 158 | 1.010 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2117 | 1987 | 0.938 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1905 | 1827 | 0.959 | 6 | 6 |
SiH | Silylidyne | 1 | Σ | 2122 | 1971 | 0.929 | 7 | 7 |
CN | Cyano radical | 1 | Σ | 2025 | 2042 | 1.009 | 8 | 8 |
N2 | Nitrogen diatomic | 1 | Σg | 2730 | 2330 | 0.853 | 9 | 9 |
P2 | Phosphorus diatomic | 1 | Σg | 914 | 775 | 0.848 | 10 | 10 |
OH | Hydroxyl radical | 1 | Σ | 4032 | 3570 | 0.885 | 11 | 11 |
LiO | lithium oxide | 1 | Σ | 853 | 799 | 0.936 | 12 | 12 |
MgO | magnesium oxide | 1 | Σ | 819 | 775 | 0.946 | 13 | 13 |
SiO | Silicon monoxide | 1 | Σ | 1409 | 1230 | 0.872 | 14 | 14 |
HS | Mercapto radical | 1 | Σ | 2838 | 2599 | 0.916 | 15 | 15 |
S2 | Sulfur diatomic | 1 | Σg | 821 | 720 | 0.877 | 16 | 16 |
HF | Hydrogen fluoride | 1 | Σ | 4481 | 3961 | 0.884 | 17 | 17 |
LiF | lithium fluoride | 1 | Σ | 936 | 896 | 0.957 | 18 | 18 |
NF | nitrogen fluoride | 1 | Σ | 1269 | 1123 | 0.885 | 19 | 19 |
NaF | sodium fluoride | 1 | Σ | 555 | 529 | 0.952 | 20 | 20 |
AlF | Aluminum monofluoride | 1 | Σ | 828 | 793 | 0.957 | 21 | 21 |
SF | Monosulfur monofluoride | 1 | Σ | 925 | 829 | 0.896 | 22 | 22 |
HCl | Hydrogen chloride | 1 | Σ | 3143 | 2886 | 0.918 | 23 | 23 |
ClF | Chlorine monofluoride | 1 | Σ | 918 | 773 | 0.842 | 24 | 24 |
NaCl | Sodium Chloride | 1 | Σ | 358 | 361 | 1.008 | 25 | 25 |
BeH2 | beryllium dihydride | 2 | Σu | 2283 | 2159 | 0.946 | 26 | 26 |
3 | Πu | 744 | 698 | 0.938 | 26 | 27 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1668 | 1572 | 0.943 | 27 | 28 |
3 | Πu | 455 | 440 | 0.968 | 27 | 29 | ||
HO2 | Hydroperoxy radical | 1 | A' | 4055 | 3436 | 0.847 | 28 | 30 |
2 | A' | 1605 | 1392 | 0.867 | 28 | 31 | ||
3 | A' | 1260 | 1098 | 0.871 | 28 | 32 | ||
N2O | Nitrous oxide | 1 | Σ | 2604 | 2224 | 0.854 | 29 | 33 |
2 | Σ | 1387 | 1285 | 0.926 | 29 | 34 | ||
3 | Π | 722 | 589 | 0.816 | 29 | 35 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2858 | 2615 | 0.915 | 30 | 36 |
2 | A1 | 1319 | 1183 | 0.897 | 30 | 37 | ||
3 | B2 | 2867 | 2626 | 0.916 | 30 | 38 | ||
CS2 | Carbon disulfide | 1 | Σg | 723 | 658 | 0.910 | 31 | 39 |
2 | Σu | 1580 | 1535 | 0.971 | 31 | 40 | ||
3 | Πu | 457 | 397 | 0.868 | 31 | 41 | ||
CF2 | Difluoromethylene | 1 | A1 | 1386 | 1225 | 0.884 | 32 | 42 |
2 | A1 | 744 | 667 | 0.897 | 32 | 43 | ||
3 | B2 | 1287 | 1114 | 0.866 | 32 | 44 | ||
FNO | Nitrosyl fluoride | 1 | A' | 2098 | 1844 | 0.879 | 33 | 45 |
2 | A' | 952 | 766 | 0.804 | 33 | 46 | ||
3 | A' | 710 | 520 | 0.733 | 33 | 47 | ||
BH3 | boron trihydride | 2 | A2" | 1219 | 1148 | 0.941 | 34 | 48 |
3 | E' | 2753 | 2602 | 0.945 | 34 | 49 | ||
4 | E' | 1292 | 1197 | 0.927 | 34 | 50 | ||
AlH3 | aluminum trihydride | 1 | A1' | 2003 | 1900 | 0.948 | 35 | 51 |
2 | A2" | 754 | 698 | 0.926 | 35 | 52 | ||
3 | E' | 1992 | 1883 | 0.945 | 35 | 53 | ||
4 | E' | 842 | 783 | 0.931 | 35 | 54 | ||
SiH3 | Silyl radical | 1 | A1 | 2299 | 2136 | 0.929 | 36 | 55 |
2 | A1 | 884 | 728 | 0.823 | 36 | 56 | ||
3 | E | 2315 | 2185 | 0.944 | 36 | 57 | ||
4 | E | 1009 | 922 | 0.914 | 36 | 58 | ||
PH3 | Phosphine | 1 | A1 | 2534 | 2323 | 0.917 | 37 | 59 |
2 | A1 | 1104 | 992 | 0.898 | 37 | 60 | ||
3 | E | 2532 | 2328 | 0.919 | 37 | 61 | ||
4 | E | 1236 | 1118 | 0.905 | 37 | 62 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3237 | 2971 | 0.918 | 38 | 63 |
2 | A1 | 1621 | 1456 | 0.898 | 38 | 64 | ||
3 | A1 | 1175 | 1059 | 0.901 | 38 | 65 | ||
4 | B1 | 1156 | 990 | 0.857 | 38 | 66 | ||
5 | B2 | 3323 | 3025 | 0.910 | 38 | 67 | ||
6 | B2 | 1075 | 991 | 0.922 | 38 | 68 | ||
H2S2 | Disulfane | 1 | A | 2835 | 2556 | 0.901 | 39 | 69 |
2 | A | 984 | 882 | 0.896 | 39 | 70 | ||
3 | A | 564 | 515 | 0.913 | 39 | 71 | ||
4 | A | 461 | 417 | 0.906 | 39 | 72 | ||
5 | B | 2837 | 2559 | 0.902 | 39 | 73 | ||
6 | B | 989 | 878 | 0.888 | 39 | 74 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 953 | 888 | 0.932 | 40 | 75 |
2 | A2" | 740 | 691 | 0.933 | 40 | 76 | ||
3 | E' | 1566 | 1449 | 0.925 | 40 | 77 | ||
4 | E' | 514 | 480 | 0.934 | 40 | 78 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 736 | 690 | 0.938 | 41 | 79 |
2 | A2" | 314 | 297 | 0.947 | 41 | 80 | ||
3 | E' | 1010 | 935 | 0.925 | 41 | 81 | ||
4 | E' | 259 | 263 | 1.014 | 41 | 82 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 942 | 752 | 0.798 | 42 | 83 |
2 | A1 | 636 | 529 | 0.832 | 42 | 84 | ||
3 | A1 | 413 | 328 | 0.795 | 42 | 85 | ||
4 | B1 | 390 | 328 | 0.842 | 42 | 86 | ||
5 | B2 | 752 | 702 | 0.934 | 42 | 87 | ||
6 | B2 | 530 | 442 | 0.835 | 42 | 88 | ||
SiH4 | Silane | 1 | A1 | 2329 | 2187 | 0.939 | 43 | 89 |
2 | E | 1043 | 975 | 0.935 | 43 | 90 | ||
3 | T2 | 2316 | 2191 | 0.946 | 43 | 91 | ||
4 | T2 | 1009 | 914 | 0.906 | 43 | 92 | ||
C2H4 | Ethylene | 1 | Ag | 3289 | 3026 | 0.920 | 44 | 93 |
2 | Ag | 1820 | 1623 | 0.892 | 44 | 94 | ||
3 | Ag | 1475 | 1342 | 0.910 | 44 | 95 | ||
4 | Au | 1143 | 1023 | 0.895 | 44 | 96 | ||
5 | B1u | 3268 | 2989 | 0.915 | 44 | 97 | ||
6 | B1u | 1589 | 1444 | 0.908 | 44 | 98 | ||
7 | B2g | 1106 | 940 | 0.850 | 44 | 99 | ||
8 | B2u | 3369 | 3105 | 0.922 | 44 | 100 | ||
9 | B2u | 891 | 826 | 0.927 | 44 | 101 | ||
10 | B3g | 3340 | 3086 | 0.924 | 44 | 102 | ||
11 | B3g | 1343 | 1217 | 0.906 | 44 | 103 | ||
12 | B3u | 1085 | 949 | 0.875 | 44 | 104 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1180 | 1122 | 0.951 | 45 | 105 |
2 | A1 | 416 | 401 | 0.964 | 45 | 106 | ||
3 | A1 | 180 | 176 | 0.978 | 45 | 107 | ||
5 | B2 | 753 | 728 | 0.966 | 45 | 108 | ||
6 | B2 | 305 | 289 | 0.949 | 45 | 109 | ||
7 | E | 948 | 917 | 0.967 | 45 | 110 | ||
8 | E | 528 | 512 | 0.970 | 45 | 111 | ||
9 | E | 107 | 104 | 0.969 | 45 | 112 | ||
CH2CCH2 | allene | 1 | A1 | 3280 | 3015 | 0.919 | 46 | 113 |
2 | A1 | 1606 | 1443 | 0.898 | 46 | 114 | ||
3 | A1 | 1175 | 1073 | 0.913 | 46 | 115 | ||
4 | B1 | 943 | 865 | 0.917 | 46 | 116 | ||
5 | B2 | 3277 | 3007 | 0.918 | 46 | 117 | ||
6 | B2 | 2176 | 1957 | 0.899 | 46 | 118 | ||
7 | B2 | 1544 | 1398 | 0.906 | 46 | 119 | ||
8 | E | 3357 | 3086 | 0.919 | 46 | 120 | ||
9 | E | 1109 | 999 | 0.901 | 46 | 121 | ||
10 | E | 996 | 841 | 0.844 | 46 | 122 | ||
11 | E | 411 | 355 | 0.865 | 46 | 123 | ||
C2H4O | Ethylene oxide | 1 | A1 | 3252 | 3006 | 0.924 | 47 | 124 |
2 | A1 | 1679 | 1467 | 0.874 | 47 | 125 | ||
3 | A1 | 1415 | 1267 | 0.896 | 47 | 126 | ||
4 | A1 | 1291 | 1146 | 0.888 | 47 | 127 | ||
5 | A1 | 979 | 857 | 0.876 | 47 | 128 | ||
6 | A2 | 3321 | 3063 | 0.922 | 47 | 129 | ||
7 | A2 | 1275 | 1050 | 0.824 | 47 | 130 | ||
8 | A2 | 1150 | 1020 | 0.887 | 47 | 131 | ||
9 | B1 | 3338 | 3065 | 0.918 | 47 | 132 | ||
10 | B1 | 1284 | 1146 | 0.893 | 47 | 133 | ||
11 | B1 | 876 | 797 | 0.910 | 47 | 134 | ||
12 | B2 | 3240 | 3006 | 0.928 | 47 | 135 | ||
13 | B2 | 1629 | 1459 | 0.896 | 47 | 136 | ||
14 | B2 | 1293 | 1159 | 0.897 | 47 | 137 | ||
15 | B2 | 967 | 824 | 0.853 | 47 | 138 | ||
H2SO4 | Sulfuric acid | 1 | A | 4096 | 3563 | 0.870 | 48 | 139 |
2 | A | 1366 | 1216 | 0.890 | 48 | 140 | ||
3 | A | 1252 | 1136 | 0.907 | 48 | 141 | ||
4 | A | 978 | 831 | 0.850 | 48 | 142 | ||
5 | A | 630 | 548 | 0.870 | 48 | 143 | ||
6 | A | 489 | 422 | 0.862 | 48 | 144 | ||
7 | A | 427 | 379 | 0.886 | 48 | 145 | ||
8 | A | 280 | 224 | 0.800 | 48 | 146 | ||
9 | B | 4091 | 3567 | 0.872 | 48 | 147 | ||
10 | B | 1613 | 1452 | 0.901 | 48 | 148 | ||
11 | B | 1275 | 1157 | 0.907 | 48 | 149 | ||
12 | B | 1027 | 882 | 0.859 | 48 | 150 | ||
13 | B | 640 | 558 | 0.871 | 48 | 151 | ||
14 | B | 565 | 506 | 0.896 | 48 | 152 | ||
15 | B | 356 | 288 | 0.809 | 48 | 153 | ||
C2H6 | Ethane | 1 | A1g | 3158 | 2954 | 0.936 | 49 | 154 |
2 | A1g | 1548 | 1388 | 0.897 | 49 | 155 | ||
3 | A1g | 1049 | 995 | 0.949 | 49 | 156 | ||
4 | A1u | 327 | 289 | 0.883 | 49 | 157 | ||
5 | A2u | 3152 | 2896 | 0.919 | 49 | 158 | ||
6 | A2u | 1522 | 1379 | 0.906 | 49 | 159 | ||
7 | Eg | 3194 | 2969 | 0.929 | 49 | 160 | ||
8 | Eg | 1614 | 1468 | 0.909 | 49 | 161 | ||
9 | Eg | 1323 | 1190 | 0.899 | 49 | 162 | ||
10 | Eu | 3222 | 2985 | 0.927 | 49 | 163 | ||
11 | Eu | 1619 | 1469 | 0.908 | 49 | 164 | ||
12 | Eu | 880 | 822 | 0.934 | 49 | 165 |
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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 |