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 | ||
0.964 ± 0.021 | 51 | 181 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1405 | 1360 | 0.968 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 343 | 346 | 1.008 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1158 | 1133 | 0.979 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 180 | 158 | 0.875 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2142 | 1987 | 0.928 | 5 | 5 |
CH | Methylidyne | 1 | Σ | 2916 | 2733 | 0.937 | 6 | 6 |
C2 | Carbon diatomic | 1 | Σg | 1878 | 1827 | 0.973 | 7 | 7 |
CN | Cyano radical | 1 | Σ | 2144 | 2042 | 0.953 | 8 | 8 |
N2 | Nitrogen diatomic | 1 | Σg | 2369 | 2330 | 0.983 | 9 | 9 |
1 | Σg | 1747 | 1733 | 0.992 | 9 | 10 | ||
P2 | Phosphorus diatomic | 1 | Σg | 780 | 775 | 0.994 | 10 | 11 |
BeO | beryllium oxide | 1 | Σ | 1487 | 1435 | 0.965 | 11 | 12 |
CO | Carbon monoxide | 1 | Σ | 2173 | 2143 | 0.986 | 12 | 13 |
1 | Σ | 1802 | 12 | 14 | ||||
HS | Mercapto radical | 1 | Σ | 2706 | 2599 | 0.961 | 13 | 15 |
SO | Sulfur monoxide | 1 | Σ | 1142 | 1138 | 0.997 | 14 | 16 |
1 | Σ | 1088 | 1054 | 0.969 | 14 | 17 | ||
SiS | silicon monosulfide | 1 | Σ | 745 | 744 | 1.000 | 15 | 18 |
HF | Hydrogen fluoride | 1 | Σ | 4143 | 3961 | 0.956 | 16 | 19 |
F2 | Fluorine diatomic | 1 | Σg | 924 | 894 | 0.968 | 17 | 20 |
SF | Monosulfur monofluoride | 1 | Σ | 835 | 829 | 0.993 | 18 | 21 |
HCl | Hydrogen chloride | 1 | Σ | 3006 | 2886 | 0.960 | 19 | 22 |
BeCl | beryllium monochloride | 1 | Σ | 859 | 847 | 0.985 | 20 | 23 |
ClF | Chlorine monofluoride | 1 | Σ | 781 | 773 | 0.991 | 21 | 24 |
NaCl | Sodium Chloride | 1 | Σ | 351 | 361 | 1.030 | 22 | 25 |
AlCl | Aluminum monochloride | 1 | Σ | 480 | 478 | 0.995 | 23 | 26 |
SCl | sulfur monochloride | 1 | Σ | 571 | 577 | 1.011 | 24 | 27 |
Cl2 | Chlorine diatomic | 1 | Σg | 549 | 554 | 1.010 | 25 | 28 |
BeH2 | beryllium dihydride | 2 | Σu | 2199 | 2159 | 0.982 | 26 | 29 |
3 | Πu | 665 | 698 | 1.050 | 26 | 30 | ||
SiH2 | silicon dihydride | 1 | A1 | 2067 | 1996 | 0.966 | 27 | 31 |
2 | A1 | 1026 | 999 | 0.974 | 27 | 32 | ||
3 | B2 | 2066 | 1993 | 0.965 | 27 | 33 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3467 | 3312 | 0.955 | 28 | 34 |
2 | Σ | 2133 | 2089 | 0.979 | 28 | 35 | ||
3 | Π | 700 | 712 | 1.018 | 28 | 36 | ||
H2O | Water | 1 | A1 | 3839 | 3657 | 0.953 | 29 | 37 |
2 | A1 | 1641 | 1595 | 0.972 | 29 | 38 | ||
3 | B2 | 3943 | 3756 | 0.953 | 29 | 39 | ||
CO2 | Carbon dioxide | 1 | Σg | 1357 | 1333 | 0.982 | 30 | 40 |
2 | Σu | 2398 | 2349 | 0.980 | 30 | 41 | ||
3 | Πu | 673 | 667 | 0.991 | 30 | 42 | ||
N2O | Nitrous oxide | 1 | Σ | 2579 | 2224 | 0.862 | 31 | 43 |
2 | Σ | 1374 | 1285 | 0.935 | 31 | 44 | ||
3 | Π | 515 | 589 | 1.144 | 31 | 45 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2723 | 2615 | 0.960 | 32 | 46 |
2 | A1 | 1222 | 1183 | 0.968 | 32 | 47 | ||
3 | B2 | 2734 | 2626 | 0.961 | 32 | 48 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1143 | 1151 | 1.007 | 33 | 49 |
2 | A1 | 508 | 518 | 1.019 | 33 | 50 | ||
3 | B2 | 1339 | 1362 | 1.017 | 33 | 51 | ||
BH3 | boron trihydride | 2 | A2" | 1164 | 1148 | 0.986 | 34 | 52 |
3 | E' | 2721 | 2602 | 0.956 | 34 | 53 | ||
4 | E' | 1228 | 1197 | 0.975 | 34 | 54 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1937 | 1900 | 0.981 | 35 | 55 |
2 | A2" | 731 | 698 | 0.955 | 35 | 56 | ||
3 | E' | 1937 | 1883 | 0.972 | 35 | 57 | ||
4 | E' | 770 | 783 | 1.017 | 35 | 58 | ||
C2H2 | Acetylene | 1 | Σg | 3539 | 3374 | 0.953 | 36 | 59 |
2 | Σg | 2011 | 1974 | 0.982 | 36 | 60 | ||
3 | Σu | 3377 | 3289 | 0.974 | 36 | 61 | ||
4 | Πg | 634 | 612 | 0.965 | 36 | 62 | ||
5 | Πu | 752 | 730 | 0.970 | 36 | 63 | ||
NH3 | Ammonia | 1 | A1 | 3500 | 3337 | 0.954 | 37 | 64 |
2 | A1 | 1051 | 950 | 0.904 | 37 | 65 | ||
3 | E | 3611 | 3444 | 0.954 | 37 | 66 | ||
4 | E | 1673 | 1627 | 0.973 | 37 | 67 | ||
H2CO | Formaldehyde | 1 | A1 | 2958 | 2782 | 0.940 | 38 | 68 |
2 | A1 | 1780 | 1746 | 0.981 | 38 | 69 | ||
3 | A1 | 1539 | 1500 | 0.975 | 38 | 70 | ||
4 | B1 | 1188 | 1167 | 0.982 | 38 | 71 | ||
5 | B2 | 2991 | 2843 | 0.951 | 38 | 72 | ||
6 | B2 | 1263 | 1249 | 0.989 | 38 | 73 | ||
H2S2 | Disulfane | 1 | A | 2680 | 2556 | 0.954 | 39 | 74 |
2 | A | 904 | 882 | 0.976 | 39 | 75 | ||
3 | A | 521 | 515 | 0.987 | 39 | 76 | ||
4 | A | 434 | 417 | 0.961 | 39 | 77 | ||
5 | B | 2681 | 2559 | 0.954 | 39 | 78 | ||
6 | B | 899 | 878 | 0.977 | 39 | 79 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 900 | 888 | 0.987 | 40 | 80 |
2 | A2" | 702 | 691 | 0.984 | 40 | 81 | ||
3 | E' | 1484 | 1449 | 0.976 | 40 | 82 | ||
4 | E' | 481 | 480 | 0.999 | 40 | 83 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 698 | 690 | 0.988 | 41 | 84 |
2 | A2" | 310 | 297 | 0.959 | 41 | 85 | ||
3 | E' | 962 | 935 | 0.972 | 41 | 86 | ||
4 | E' | 226 | 263 | 1.162 | 41 | 87 | ||
BCl3 | Borane, trichloro- | 1 | A1' | 482 | 471 | 0.976 | 42 | 88 |
2 | A2" | 462 | 460 | 0.995 | 42 | 89 | ||
3 | E' | 980 | 956 | 0.975 | 42 | 90 | ||
4 | E' | 256 | 243 | 0.949 | 42 | 91 | ||
CH4 | Methane | 1 | A1 | 3043 | 2917 | 0.959 | 43 | 92 |
2 | E | 1584 | 1534 | 0.968 | 43 | 93 | ||
3 | T2 | 3147 | 3019 | 0.959 | 43 | 94 | ||
4 | T2 | 1356 | 1306 | 0.963 | 43 | 95 | ||
HCOOH | Formic acid | 1 | A' | 3767 | 3570 | 0.948 | 44 | 96 |
2 | A' | 3099 | 2943 | 0.950 | 44 | 97 | ||
3 | A' | 1818 | 1770 | 0.973 | 44 | 98 | ||
4 | A' | 1414 | 1387 | 0.981 | 44 | 99 | ||
5 | A' | 1317 | 1229 | 0.933 | 44 | 100 | ||
6 | A' | 1140 | 1105 | 0.969 | 44 | 101 | ||
7 | A' | 633 | 625 | 0.988 | 44 | 102 | ||
8 | A" | 1070 | 1033 | 0.966 | 44 | 103 | ||
9 | A" | 673 | 638 | 0.948 | 44 | 104 | ||
C2H4 | Ethylene | 1 | Ag | 3174 | 3026 | 0.954 | 45 | 105 |
2 | Ag | 1679 | 1623 | 0.966 | 45 | 106 | ||
3 | Ag | 1370 | 1342 | 0.980 | 45 | 107 | ||
4 | Au | 1010 | 1023 | 1.013 | 45 | 108 | ||
5 | B1u | 3140 | 2989 | 0.952 | 45 | 109 | ||
6 | B1u | 1477 | 1444 | 0.977 | 45 | 110 | ||
7 | B2g | 929 | 940 | 1.011 | 45 | 111 | ||
8 | B2u | 3235 | 3105 | 0.960 | 45 | 112 | ||
9 | B2u | 805 | 826 | 1.026 | 45 | 113 | ||
10 | B3g | 3201 | 3086 | 0.964 | 45 | 114 | ||
11 | B3g | 1242 | 1217 | 0.980 | 45 | 115 | ||
12 | B3u | 964 | 949 | 0.984 | 45 | 116 | ||
CH3OH | Methyl alcohol | 1 | A' | 3865 | 3681 | 0.952 | 46 | 117 |
2 | A' | 3129 | 3000 | 0.959 | 46 | 118 | ||
3 | A' | 3028 | 2844 | 0.939 | 46 | 119 | ||
4 | A' | 1534 | 1477 | 0.963 | 46 | 120 | ||
5 | A' | 1491 | 1455 | 0.976 | 46 | 121 | ||
6 | A' | 1384 | 1345 | 0.972 | 46 | 122 | ||
7 | A' | 1089 | 1060 | 0.974 | 46 | 123 | ||
8 | A' | 1061 | 1033 | 0.974 | 46 | 124 | ||
9 | A" | 3069 | 2960 | 0.964 | 46 | 125 | ||
10 | A" | 1525 | 1477 | 0.969 | 46 | 126 | ||
11 | A" | 1190 | 1165 | 0.979 | 46 | 127 | ||
12 | A" | 288 | 200 | 0.694 | 46 | 128 | ||
CHONH2 | formamide | 1 | A' | 3754 | 3564 | 0.949 | 47 | 129 |
2 | A' | 3620 | 3439 | 0.950 | 47 | 130 | ||
3 | A' | 3002 | 2854 | 0.950 | 47 | 131 | ||
4 | A' | 1798 | 1754 | 0.976 | 47 | 132 | ||
5 | A' | 1632 | 1577 | 0.967 | 47 | 133 | ||
6 | A' | 1424 | 1390 | 0.976 | 47 | 134 | ||
7 | A' | 1277 | 1258 | 0.986 | 47 | 135 | ||
8 | A' | 1050 | 1046 | 0.996 | 47 | 136 | ||
9 | A' | 562 | 581 | 1.033 | 47 | 137 | ||
10 | A" | 1063 | 1021 | 0.961 | 47 | 138 | ||
11 | A" | 634 | 603 | 0.950 | 47 | 139 | ||
12 | A" | 93 | 289 | 3.089 | 47 | 140 | ||
C2H6 | Ethane | 1 | A1g | 3047 | 2954 | 0.970 | 48 | 141 |
2 | A1g | 1438 | 1388 | 0.965 | 48 | 142 | ||
3 | A1g | 1018 | 995 | 0.978 | 48 | 143 | ||
4 | A1u | 300 | 289 | 0.963 | 48 | 144 | ||
5 | A2u | 3046 | 2896 | 0.951 | 48 | 145 | ||
6 | A2u | 1415 | 1379 | 0.974 | 48 | 146 | ||
7 | Eg | 3089 | 2969 | 0.961 | 48 | 147 | ||
8 | Eg | 1524 | 1468 | 0.963 | 48 | 148 | ||
9 | Eg | 1235 | 1190 | 0.964 | 48 | 149 | ||
10 | Eu | 3111 | 2985 | 0.959 | 48 | 150 | ||
11 | Eu | 1522 | 1469 | 0.965 | 48 | 151 | ||
12 | Eu | 826 | 822 | 0.996 | 48 | 152 | ||
C3H5 | Allyl radical | 1 | A1 | 3244 | 3114 | 0.960 | 49 | 153 |
2 | A1 | 3166 | 3048 | 0.963 | 49 | 154 | ||
4 | A1 | 1524 | 1488 | 0.976 | 49 | 155 | ||
5 | A1 | 1274 | 1245 | 0.978 | 49 | 156 | ||
6 | A1 | 1038 | 1066 | 1.027 | 49 | 157 | ||
7 | A1 | 415 | 427 | 1.029 | 49 | 158 | ||
9 | A2 | 512 | 549 | 1.071 | 49 | 159 | ||
10 | B1 | 1009 | 968 | 0.959 | 49 | 160 | ||
11 | B1 | 818 | 802 | 0.980 | 49 | 161 | ||
12 | B1 | 520 | 518 | 0.996 | 49 | 162 | ||
13 | B2 | 3239 | 3105 | 0.959 | 49 | 163 | ||
14 | B2 | 3153 | 3016 | 0.957 | 49 | 164 | ||
15 | B2 | 1521 | 1463 | 0.962 | 49 | 165 | ||
16 | B2 | 1419 | 1389 | 0.979 | 49 | 166 | ||
17 | B2 | 1184 | 1182 | 0.999 | 49 | 167 | ||
C3H6 | Cyclopropane | 1 | A1' | 3170 | 3038 | 0.958 | 50 | 168 |
2 | A1' | 1532 | 1479 | 0.965 | 50 | 169 | ||
3 | A1' | 1221 | 1188 | 0.973 | 50 | 170 | ||
4 | A1" | 1146 | 1126 | 0.983 | 50 | 171 | ||
5 | A2' | 1079 | 1070 | 0.992 | 50 | 172 | ||
6 | A2" | 3239 | 3103 | 0.958 | 50 | 173 | ||
7 | A2" | 849 | 854 | 1.006 | 50 | 174 | ||
8 | E' | 3155 | 3025 | 0.959 | 50 | 175 | ||
9 | E' | 1481 | 1438 | 0.971 | 50 | 176 | ||
10 | E' | 1050 | 1029 | 0.980 | 50 | 177 | ||
11 | E' | 893 | 866 | 0.969 | 50 | 178 | ||
12 | E" | 3216 | 3082 | 0.958 | 50 | 179 | ||
13 | E" | 1216 | 1188 | 0.977 | 50 | 180 | ||
14 | E" | 732 | 739 | 1.010 | 50 | 181 |
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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 |