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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 | ||
0.965 ± 0.021 | 51 | 179 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4410 | 4161 | 0.943 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1395 | 1360 | 0.975 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1132 | 1133 | 1.001 | 3 | 3 |
CH | Methylidyne | 1 | Σ | 2835 | 2733 | 0.964 | 4 | 4 |
CN | Cyano radical | 1 | Σ | 2114 | 2042 | 0.966 | 5 | 5 |
N2 | Nitrogen diatomic | 1 | Σg | 2346 | 2330 | 0.993 | 6 | 6 |
OH | Hydroxyl radical | 1 | Σ | 3740 | 3570 | 0.954 | 7 | 7 |
BeO | beryllium oxide | 1 | Σ | 1458 | 1435 | 0.984 | 8 | 8 |
CO | Carbon monoxide | 1 | Σ | 2153 | 2143 | 0.995 | 9 | 9 |
MgO | magnesium oxide | 1 | Σ | 785 | 775 | 0.988 | 10 | 10 |
CS | carbon monosulfide | 1 | Σ | 1271 | 1272 | 1.001 | 11 | 11 |
HF | Hydrogen fluoride | 1 | Σ | 4181 | 3961 | 0.947 | 12 | 12 |
LiF | lithium fluoride | 1 | Σ | 909 | 896 | 0.986 | 13 | 13 |
CF | Fluoromethylidyne | 1 | Σ | 1321 | 1286 | 0.974 | 14 | 14 |
F2 | Fluorine diatomic | 1 | Σg | 919 | 894 | 0.972 | 15 | 15 |
NaF | sodium fluoride | 1 | Σ | 549 | 529 | 0.964 | 16 | 16 |
HCl | Hydrogen chloride | 1 | Σ | 3005 | 2886 | 0.960 | 17 | 17 |
Cl2 | Chlorine diatomic | 1 | Σg | 549 | 554 | 1.010 | 18 | 18 |
BeH2 | beryllium dihydride | 2 | Σu | 2237 | 2159 | 0.965 | 19 | 19 |
3 | Πu | 710 | 698 | 0.984 | 19 | 20 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1632 | 1572 | 0.963 | 20 | 21 |
3 | Πu | 440 | 440 | 0.999 | 20 | 22 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3444 | 3312 | 0.962 | 21 | 23 |
2 | Σ | 2112 | 2089 | 0.989 | 21 | 24 | ||
3 | Π | 716 | 712 | 0.994 | 21 | 25 | ||
HNC | hydrogen isocyanide | 1 | Σ | 3825 | 3653 | 0.955 | 22 | 26 |
2 | Σ | 2046 | 2029 | 0.992 | 22 | 27 | ||
3 | Π | 472 | 477 | 1.011 | 22 | 28 | ||
H2O | Water | 1 | A1 | 3841 | 3657 | 0.952 | 23 | 29 |
2 | A1 | 1668 | 1595 | 0.956 | 23 | 30 | ||
3 | B2 | 3945 | 3756 | 0.952 | 23 | 31 | ||
LiOH | lithium hydroxide | 1 | Σ | 4021 | 3688 | 0.917 | 24 | 32 |
2 | Σ | 961 | 871 | 0.906 | 24 | 33 | ||
3 | Π | 324 | 257 | 0.791 | 24 | 34 | ||
HCO | Formyl radical | 1 | A' | 2690 | 2434 | 0.905 | 25 | 35 |
2 | A' | 1893 | 1868 | 0.987 | 25 | 36 | ||
3 | A' | 1123 | 1081 | 0.962 | 25 | 37 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3676 | 3436 | 0.935 | 26 | 38 |
2 | A' | 1437 | 1392 | 0.969 | 26 | 39 | ||
3 | A' | 1135 | 1098 | 0.967 | 26 | 40 | ||
CO2 | Carbon dioxide | 1 | Σg | 1346 | 1333 | 0.990 | 27 | 41 |
2 | Σu | 2396 | 2349 | 0.980 | 27 | 42 | ||
3 | Πu | 660 | 667 | 1.010 | 27 | 43 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2723 | 2615 | 0.960 | 28 | 44 |
2 | A1 | 1209 | 1183 | 0.978 | 28 | 45 | ||
3 | B2 | 2738 | 2626 | 0.959 | 28 | 46 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2093 | 2062 | 0.985 | 29 | 47 |
2 | Σ | 869 | 859 | 0.988 | 29 | 48 | ||
3 | Π | 523 | 520 | 0.994 | 29 | 49 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1173 | 1151 | 0.982 | 30 | 50 |
2 | A1 | 529 | 518 | 0.979 | 30 | 51 | ||
3 | B2 | 1391 | 1362 | 0.979 | 30 | 52 | ||
CS2 | Carbon disulfide | 1 | Σg | 668 | 658 | 0.986 | 31 | 53 |
2 | Σu | 1558 | 1535 | 0.985 | 31 | 54 | ||
3 | Πu | 402 | 397 | 0.989 | 31 | 55 | ||
CF2 | Difluoromethylene | 1 | A1 | 1257 | 1225 | 0.974 | 32 | 56 |
2 | A1 | 673 | 667 | 0.991 | 32 | 57 | ||
3 | B2 | 1164 | 1114 | 0.958 | 32 | 58 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1853 | 1844 | 0.995 | 33 | 59 |
2 | A' | 804 | 766 | 0.953 | 33 | 60 | ||
3 | A' | 549 | 520 | 0.947 | 33 | 61 | ||
F2O | Difluorine monoxide | 1 | A1 | 950 | 928 | 0.977 | 34 | 62 |
2 | A1 | 469 | 461 | 0.983 | 34 | 63 | ||
3 | B2 | 867 | 831 | 0.958 | 34 | 64 | ||
ClCN | chlorocyanogen | 1 | Σ | 2240 | 2216 | 0.989 | 35 | 65 |
2 | Σ | 740 | 744 | 1.005 | 35 | 66 | ||
3 | Π | 384 | 378 | 0.984 | 35 | 67 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1940 | 1900 | 0.979 | 36 | 68 |
2 | A2" | 715 | 698 | 0.976 | 36 | 69 | ||
3 | E' | 1944 | 1883 | 0.969 | 36 | 70 | ||
4 | E' | 797 | 783 | 0.983 | 36 | 71 | ||
C2H2 | Acetylene | 1 | Σg | 3512 | 3374 | 0.961 | 37 | 72 |
2 | Σg | 2001 | 1974 | 0.986 | 37 | 73 | ||
3 | Σu | 3411 | 3289 | 0.964 | 37 | 74 | ||
4 | Πg | 577 | 612 | 1.060 | 37 | 75 | ||
5 | Πu | 746 | 730 | 0.979 | 37 | 76 | ||
NH3 | Ammonia | 1 | A1 | 3471 | 3337 | 0.961 | 38 | 77 |
2 | A1 | 1112 | 950 | 0.854 | 38 | 78 | ||
3 | E | 3596 | 3444 | 0.958 | 38 | 79 | ||
4 | E | 1688 | 1627 | 0.964 | 38 | 80 | ||
C2N2 | Cyanogen | 1 | Σg | 2368 | 2330 | 0.984 | 39 | 81 |
2 | Σg | 856 | 846 | 0.988 | 39 | 82 | ||
3 | Σu | 2176 | 2158 | 0.992 | 39 | 83 | ||
4 | Πg | 499 | 503 | 1.009 | 39 | 84 | ||
5 | Πu | 236 | 234 | 0.990 | 39 | 85 | ||
H2CO | Formaldehyde | 1 | A1 | 2929 | 2782 | 0.950 | 40 | 86 |
2 | A1 | 1781 | 1746 | 0.980 | 40 | 87 | ||
3 | A1 | 1543 | 1500 | 0.972 | 40 | 88 | ||
4 | B1 | 1192 | 1167 | 0.979 | 40 | 89 | ||
5 | B2 | 2996 | 2843 | 0.949 | 40 | 90 | ||
6 | B2 | 1274 | 1249 | 0.980 | 40 | 91 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3810 | 3599 | 0.945 | 41 | 92 |
2 | A | 1436 | 1402 | 0.976 | 41 | 93 | ||
3 | A | 912 | 877 | 0.961 | 41 | 94 | ||
4 | A | 363 | 371 | 1.023 | 41 | 95 | ||
5 | B | 3809 | 3608 | 0.947 | 41 | 96 | ||
6 | B | 1324 | 1266 | 0.956 | 41 | 97 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3083 | 2971 | 0.964 | 42 | 98 |
2 | A1 | 1500 | 1456 | 0.970 | 42 | 99 | ||
3 | A1 | 1069 | 1059 | 0.990 | 42 | 100 | ||
4 | B1 | 1008 | 990 | 0.982 | 42 | 101 | ||
5 | B2 | 3172 | 3025 | 0.953 | 42 | 102 | ||
6 | B2 | 1005 | 991 | 0.986 | 42 | 103 | ||
CF2O | Carbonic difluoride | 1 | A1 | 1978 | 1928 | 0.975 | 43 | 104 |
2 | A1 | 984 | 965 | 0.981 | 43 | 105 | ||
3 | A1 | 588 | 584 | 0.993 | 43 | 106 | ||
4 | B1 | 786 | 774 | 0.985 | 43 | 107 | ||
5 | B2 | 1294 | 1249 | 0.965 | 43 | 108 | ||
6 | B2 | 626 | 626 | 1.000 | 43 | 109 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 899 | 888 | 0.987 | 44 | 110 |
2 | A2" | 700 | 691 | 0.987 | 44 | 111 | ||
3 | E' | 1494 | 1449 | 0.970 | 44 | 112 | ||
4 | E' | 483 | 480 | 0.993 | 44 | 113 | ||
CH4 | Methane | 1 | A1 | 3036 | 2917 | 0.961 | 45 | 114 |
2 | E | 1570 | 1534 | 0.977 | 45 | 115 | ||
3 | T2 | 3155 | 3019 | 0.957 | 45 | 116 | ||
4 | T2 | 1343 | 1306 | 0.972 | 45 | 117 | ||
HCOOH | Formic acid | 1 | A' | 3764 | 3570 | 0.949 | 46 | 118 |
2 | A' | 3089 | 2943 | 0.953 | 46 | 119 | ||
3 | A' | 1825 | 1770 | 0.970 | 46 | 120 | ||
4 | A' | 1416 | 1387 | 0.980 | 46 | 121 | ||
5 | A' | 1326 | 1229 | 0.927 | 46 | 122 | ||
6 | A' | 1137 | 1105 | 0.972 | 46 | 123 | ||
7 | A' | 629 | 625 | 0.993 | 46 | 124 | ||
8 | A" | 1062 | 1033 | 0.973 | 46 | 125 | ||
9 | A" | 677 | 638 | 0.943 | 46 | 126 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3078 | 2966 | 0.964 | 47 | 127 |
2 | A1 | 1385 | 1355 | 0.978 | 47 | 128 | ||
3 | A1 | 746 | 732 | 0.981 | 47 | 129 | ||
4 | E | 3179 | 3042 | 0.957 | 47 | 130 | ||
5 | E | 1493 | 1455 | 0.974 | 47 | 131 | ||
6 | E | 1032 | 1015 | 0.983 | 47 | 132 | ||
C2H4 | Ethylene | 1 | Ag | 3159 | 3026 | 0.958 | 48 | 133 |
2 | Ag | 1671 | 1623 | 0.971 | 48 | 134 | ||
3 | Ag | 1369 | 1342 | 0.981 | 48 | 135 | ||
4 | Au | 1046 | 1023 | 0.978 | 48 | 136 | ||
5 | B1u | 3141 | 2989 | 0.951 | 48 | 137 | ||
6 | B1u | 1478 | 1444 | 0.977 | 48 | 138 | ||
7 | B2g | 942 | 940 | 0.998 | 48 | 139 | ||
8 | B2u | 3248 | 3105 | 0.956 | 48 | 140 | ||
9 | B2u | 821 | 826 | 1.007 | 48 | 141 | ||
10 | B3g | 3221 | 3086 | 0.958 | 48 | 142 | ||
11 | B3g | 1241 | 1217 | 0.980 | 48 | 143 | ||
12 | B3u | 966 | 949 | 0.982 | 48 | 144 | ||
CH3OH | Methyl alcohol | 1 | A' | 3865 | 3681 | 0.952 | 49 | 145 |
2 | A' | 3129 | 3000 | 0.959 | 49 | 146 | ||
3 | A' | 3010 | 2844 | 0.945 | 49 | 147 | ||
4 | A' | 1522 | 1477 | 0.970 | 49 | 148 | ||
5 | A' | 1487 | 1455 | 0.979 | 49 | 149 | ||
6 | A' | 1394 | 1345 | 0.965 | 49 | 150 | ||
7 | A' | 1095 | 1060 | 0.968 | 49 | 151 | ||
8 | A' | 1064 | 1033 | 0.971 | 49 | 152 | ||
9 | A" | 3065 | 2960 | 0.966 | 49 | 153 | ||
10 | A" | 1507 | 1477 | 0.980 | 49 | 154 | ||
11 | A" | 1179 | 1165 | 0.988 | 49 | 155 | ||
12 | A" | 304 | 200 | 0.657 | 49 | 156 | ||
CH2CCH2 | allene | 1 | A1 | 3143 | 3015 | 0.959 | 50 | 157 |
2 | A1 | 1488 | 1443 | 0.970 | 50 | 158 | ||
3 | A1 | 1081 | 1073 | 0.993 | 50 | 159 | ||
4 | B1 | 871 | 865 | 0.993 | 50 | 160 | ||
5 | B2 | 3141 | 3007 | 0.957 | 50 | 161 | ||
6 | B2 | 2013 | 1957 | 0.972 | 50 | 162 | ||
7 | B2 | 1438 | 1398 | 0.972 | 50 | 163 | ||
8 | E | 3225 | 3086 | 0.957 | 50 | 164 | ||
9 | E | 1017 | 999 | 0.982 | 50 | 165 | ||
10 | E | 857 | 841 | 0.981 | 50 | 166 | ||
11 | E | 348 | 355 | 1.019 | 50 | 167 | ||
C2H6 | Ethane | 1 | A1g | 3040 | 2954 | 0.972 | 51 | 168 |
2 | A1g | 1428 | 1388 | 0.972 | 51 | 169 | ||
3 | A1g | 1015 | 995 | 0.980 | 51 | 170 | ||
4 | A1u | 311 | 289 | 0.931 | 51 | 171 | ||
5 | A2u | 3038 | 2896 | 0.953 | 51 | 172 | ||
6 | A2u | 1407 | 1379 | 0.980 | 51 | 173 | ||
7 | Eg | 3097 | 2969 | 0.959 | 51 | 174 | ||
8 | Eg | 1511 | 1468 | 0.972 | 51 | 175 | ||
9 | Eg | 1225 | 1190 | 0.971 | 51 | 176 | ||
10 | Eu | 3120 | 2985 | 0.957 | 51 | 177 | ||
11 | Eu | 1513 | 1469 | 0.971 | 51 | 178 | ||
12 | Eu | 821 | 822 | 1.001 | 51 | 179 |
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90 | ![]() |
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80 | ![]() |
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70 | ![]() |
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60 | ![]() |
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50 | ![]() |
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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 |