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 | ||
0.951 ± 0.035 | 66 | 214 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1430 | 1360 | 0.951 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 347 | 346 | 0.998 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1195 | 1133 | 0.948 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 165 | 158 | 0.953 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2114 | 1987 | 0.940 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1889 | 1827 | 0.967 | 6 | 6 |
SiH | Silylidyne | 1 | Σ | 2096 | 1971 | 0.940 | 7 | 7 |
CN | Cyano radical | 1 | Σ | 2900 | 2042 | 0.704 | 8 | 8 |
N2 | Nitrogen diatomic | 1 | Σg | 2208 | 2330 | 1.055 | 9 | 9 |
P2 | Phosphorus diatomic | 1 | Σg | 737 | 775 | 1.051 | 10 | 10 |
OH | Hydroxyl radical | 1 | Σ | 3818 | 3570 | 0.935 | 11 | 11 |
LiO | lithium oxide | 1 | Σ | 820 | 799 | 0.975 | 12 | 12 |
CO | Carbon monoxide | 1 | Σ | 2132 | 2143 | 1.005 | 13 | 13 |
NaO | sodium monoxide | 1 | Σ | 499 | 14 | 14 | ||
MgO | magnesium oxide | 1 | Σ | 1017 | 775 | 0.762 | 15 | 15 |
SiO | Silicon monoxide | 1 | Σ | 1204 | 1230 | 1.021 | 16 | 16 |
HS | Mercapto radical | 1 | Σ | 2775 | 2599 | 0.937 | 17 | 17 |
SO | Sulfur monoxide | 1 | Σ | 1151 | 1138 | 0.989 | 18 | 18 |
S2 | Sulfur diatomic | 1 | Σg | 722 | 720 | 0.997 | 19 | 19 |
HF | Hydrogen fluoride | 1 | Σ | 4177 | 3961 | 0.948 | 20 | 20 |
LiF | lithium fluoride | 1 | Σ | 903 | 896 | 0.993 | 21 | 21 |
CF | Fluoromethylidyne | 1 | Σ | 1348 | 1286 | 0.954 | 22 | 22 |
NF | nitrogen fluoride | 1 | Σ | 1189 | 1123 | 0.945 | 23 | 23 |
F2 | Fluorine diatomic | 1 | Σg | 1021 | 894 | 0.876 | 24 | 24 |
NaF | sodium fluoride | 1 | Σ | 543 | 529 | 0.973 | 25 | 25 |
AlF | Aluminum monofluoride | 1 | Σ | 789 | 793 | 1.005 | 26 | 26 |
SF | Monosulfur monofluoride | 1 | Σ | 857 | 829 | 0.967 | 27 | 27 |
HCl | Hydrogen chloride | 1 | Σ | 3066 | 2886 | 0.941 | 28 | 28 |
LiCl | lithium chloride | 1 | Σ | 646 | 634 | 0.982 | 29 | 29 |
ClF | Chlorine monofluoride | 1 | Σ | 809 | 773 | 0.956 | 30 | 30 |
NaCl | Sodium Chloride | 1 | Σ | 361 | 361 | 1.000 | 31 | 31 |
Cl2 | Chlorine diatomic | 1 | Σg | 583 | 554 | 0.951 | 32 | 32 |
BeH2 | beryllium dihydride | 2 | Σu | 2283 | 2159 | 0.946 | 33 | 33 |
3 | Πu | 726 | 698 | 0.961 | 33 | 34 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1686 | 1572 | 0.932 | 34 | 35 |
3 | Πu | 466 | 440 | 0.944 | 34 | 36 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3471 | 3312 | 0.954 | 35 | 37 |
2 | Σ | 2041 | 2089 | 1.024 | 35 | 38 | ||
3 | Π | 726 | 712 | 0.981 | 35 | 39 | ||
H2O | Water | 1 | A1 | 3854 | 3657 | 0.949 | 36 | 40 |
2 | A1 | 1651 | 1595 | 0.966 | 36 | 41 | ||
3 | B2 | 3973 | 3756 | 0.945 | 36 | 42 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3694 | 3436 | 0.930 | 37 | 43 |
2 | A' | 1460 | 1392 | 0.954 | 37 | 44 | ||
3 | A' | 1236 | 1098 | 0.888 | 37 | 45 | ||
CO2 | Carbon dioxide | 1 | Σg | 1337 | 1333 | 0.997 | 38 | 46 |
2 | Σu | 2427 | 2349 | 0.968 | 38 | 47 | ||
3 | Πu | 662 | 667 | 1.007 | 38 | 48 | ||
N2O | Nitrous oxide | 1 | Σ | 2249 | 2224 | 0.989 | 39 | 49 |
2 | Σ | 1302 | 1285 | 0.987 | 39 | 50 | ||
3 | Π | 599 | 589 | 0.984 | 39 | 51 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2792 | 2615 | 0.937 | 40 | 52 |
2 | A1 | 1216 | 1183 | 0.973 | 40 | 53 | ||
3 | B2 | 2812 | 2626 | 0.934 | 40 | 54 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1137 | 1151 | 1.012 | 41 | 55 |
2 | A1 | 508 | 518 | 1.019 | 41 | 56 | ||
3 | B2 | 1367 | 1362 | 0.996 | 41 | 57 | ||
CS2 | Carbon disulfide | 1 | Σg | 681 | 658 | 0.966 | 42 | 58 |
2 | Σu | 1633 | 1535 | 0.940 | 42 | 59 | ||
3 | Πu | 407 | 397 | 0.975 | 42 | 60 | ||
CF2 | Difluoromethylene | 1 | A1 | 1275 | 1225 | 0.961 | 43 | 61 |
2 | A1 | 684 | 667 | 0.975 | 43 | 62 | ||
3 | B2 | 1169 | 1114 | 0.953 | 43 | 63 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1874 | 1844 | 0.984 | 44 | 64 |
2 | A' | 772 | 766 | 0.992 | 44 | 65 | ||
3 | A' | 507 | 520 | 1.025 | 44 | 66 | ||
HOCl | hypochlorous acid | 1 | A' | 3818 | 3609 | 0.945 | 45 | 67 |
2 | A' | 1283 | 1239 | 0.965 | 45 | 68 | ||
3 | A' | 773 | 724 | 0.937 | 45 | 69 | ||
BH3 | boron trihydride | 2 | A2" | 1177 | 1148 | 0.975 | 46 | 70 |
3 | E' | 2752 | 2602 | 0.945 | 46 | 71 | ||
4 | E' | 1243 | 1197 | 0.963 | 46 | 72 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1990 | 1900 | 0.955 | 47 | 73 |
2 | A2" | 733 | 698 | 0.952 | 47 | 74 | ||
3 | E' | 1991 | 1883 | 0.946 | 47 | 75 | ||
4 | E' | 813 | 783 | 0.964 | 47 | 76 | ||
C2H2 | Acetylene | 1 | Σg | 3537 | 3374 | 0.954 | 48 | 77 |
2 | Σg | 1985 | 1974 | 0.995 | 48 | 78 | ||
3 | Σu | 3450 | 3289 | 0.953 | 48 | 79 | ||
4 | Πg | 596 | 612 | 1.026 | 48 | 80 | ||
5 | Πu | 754 | 730 | 0.969 | 48 | 81 | ||
SiH3 | Silyl radical | 1 | A1 | 2279 | 2136 | 0.937 | 49 | 82 |
2 | A1 | 802 | 728 | 0.908 | 49 | 83 | ||
3 | E | 2313 | 2185 | 0.945 | 49 | 84 | ||
4 | E | 967 | 922 | 0.953 | 49 | 85 | ||
PH3 | Phosphine | 1 | A1 | 2486 | 2323 | 0.934 | 50 | 86 |
2 | A1 | 1025 | 992 | 0.968 | 50 | 87 | ||
3 | E | 2500 | 2328 | 0.931 | 50 | 88 | ||
4 | E | 1167 | 1118 | 0.958 | 50 | 89 | ||
H2CO | Formaldehyde | 1 | A1 | 2974 | 2782 | 0.936 | 51 | 90 |
2 | A1 | 1778 | 1746 | 0.982 | 51 | 91 | ||
3 | A1 | 1555 | 1500 | 0.964 | 51 | 92 | ||
4 | B1 | 1211 | 1167 | 0.964 | 51 | 93 | ||
5 | B2 | 3047 | 2843 | 0.933 | 51 | 94 | ||
6 | B2 | 1283 | 1249 | 0.974 | 51 | 95 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3820 | 3599 | 0.942 | 52 | 96 |
2 | A | 1440 | 1402 | 0.973 | 52 | 97 | ||
3 | A | 947 | 877 | 0.926 | 52 | 98 | ||
4 | A | 373 | 371 | 0.995 | 52 | 99 | ||
5 | B | 3819 | 3608 | 0.945 | 52 | 100 | ||
6 | B | 1330 | 1266 | 0.952 | 52 | 101 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3115 | 2971 | 0.954 | 53 | 102 |
2 | A1 | 1509 | 1456 | 0.965 | 53 | 103 | ||
3 | A1 | 1107 | 1059 | 0.957 | 53 | 104 | ||
4 | B1 | 1029 | 990 | 0.962 | 53 | 105 | ||
5 | B2 | 3210 | 3025 | 0.942 | 53 | 106 | ||
6 | B2 | 1017 | 991 | 0.975 | 53 | 107 | ||
H2S2 | Disulfane | 1 | A | 2742 | 2556 | 0.932 | 54 | 108 |
2 | A | 914 | 882 | 0.965 | 54 | 109 | ||
3 | A | 542 | 515 | 0.950 | 54 | 110 | ||
4 | A | 452 | 417 | 0.924 | 54 | 111 | ||
5 | B | 2745 | 2559 | 0.932 | 54 | 112 | ||
6 | B | 911 | 878 | 0.964 | 54 | 113 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 899 | 888 | 0.988 | 55 | 114 |
2 | A2" | 699 | 691 | 0.989 | 55 | 115 | ||
3 | E' | 1487 | 1449 | 0.974 | 55 | 116 | ||
4 | E' | 484 | 480 | 0.993 | 55 | 117 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 693 | 690 | 0.995 | 56 | 118 |
2 | A2" | 301 | 297 | 0.985 | 56 | 119 | ||
3 | E' | 961 | 935 | 0.973 | 56 | 120 | ||
4 | E' | 245 | 263 | 1.073 | 56 | 121 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 791 | 752 | 0.950 | 57 | 122 |
2 | A1 | 550 | 529 | 0.961 | 57 | 123 | ||
3 | A1 | 337 | 328 | 0.972 | 57 | 124 | ||
4 | B1 | 341 | 328 | 0.961 | 57 | 125 | ||
5 | B2 | 758 | 702 | 0.926 | 57 | 126 | ||
6 | B2 | 446 | 442 | 0.990 | 57 | 127 | ||
CH4 | Methane | 1 | A1 | 3082 | 2917 | 0.946 | 58 | 128 |
2 | E | 1588 | 1534 | 0.966 | 58 | 129 | ||
3 | T2 | 3220 | 3019 | 0.938 | 58 | 130 | ||
4 | T2 | 1351 | 1306 | 0.967 | 58 | 131 | ||
SiH4 | Silane | 1 | A1 | 2306 | 2187 | 0.949 | 59 | 132 |
2 | E | 1010 | 975 | 0.966 | 59 | 133 | ||
3 | T2 | 2314 | 2191 | 0.947 | 59 | 134 | ||
4 | T2 | 954 | 914 | 0.958 | 59 | 135 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3121 | 2966 | 0.951 | 60 | 136 |
2 | A1 | 1399 | 1355 | 0.969 | 60 | 137 | ||
3 | A1 | 774 | 732 | 0.946 | 60 | 138 | ||
4 | E | 3232 | 3042 | 0.941 | 60 | 139 | ||
5 | E | 1507 | 1455 | 0.965 | 60 | 140 | ||
6 | E | 1046 | 1015 | 0.970 | 60 | 141 | ||
C2H4 | Ethylene | 1 | Ag | 3202 | 3026 | 0.945 | 61 | 142 |
2 | Ag | 1689 | 1623 | 0.961 | 61 | 143 | ||
3 | Ag | 1387 | 1342 | 0.967 | 61 | 144 | ||
4 | Au | 1079 | 1023 | 0.948 | 61 | 145 | ||
5 | B1u | 3185 | 2989 | 0.938 | 61 | 146 | ||
6 | B1u | 1487 | 1444 | 0.971 | 61 | 147 | ||
7 | B2g | 964 | 940 | 0.974 | 61 | 148 | ||
8 | B2u | 3301 | 3105 | 0.941 | 61 | 149 | ||
9 | B2u | 831 | 826 | 0.994 | 61 | 150 | ||
10 | B3g | 3275 | 3086 | 0.942 | 61 | 151 | ||
11 | B3g | 1249 | 1217 | 0.974 | 61 | 152 | ||
12 | B3u | 985 | 949 | 0.964 | 61 | 153 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1182 | 1122 | 0.950 | 62 | 154 |
2 | A1 | 416 | 401 | 0.964 | 62 | 155 | ||
3 | A1 | 175 | 176 | 1.003 | 62 | 156 | ||
5 | B2 | 755 | 728 | 0.964 | 62 | 157 | ||
6 | B2 | 297 | 289 | 0.973 | 62 | 158 | ||
7 | E | 957 | 917 | 0.958 | 62 | 159 | ||
8 | E | 507 | 512 | 1.010 | 62 | 160 | ||
9 | E | 95 | 104 | 1.097 | 62 | 161 | ||
CH2CCH2 | allene | 1 | A1 | 3184 | 3015 | 0.947 | 63 | 162 |
2 | A1 | 1492 | 1443 | 0.967 | 63 | 163 | ||
3 | A1 | 1101 | 1073 | 0.975 | 63 | 164 | ||
4 | B1 | 898 | 865 | 0.963 | 63 | 165 | ||
5 | B2 | 3184 | 3007 | 0.945 | 63 | 166 | ||
6 | B2 | 2046 | 1957 | 0.956 | 63 | 167 | ||
7 | B2 | 1439 | 1398 | 0.972 | 63 | 168 | ||
8 | E | 3276 | 3086 | 0.942 | 63 | 169 | ||
9 | E | 1019 | 999 | 0.980 | 63 | 170 | ||
10 | E | 865 | 841 | 0.973 | 63 | 171 | ||
11 | E | 364 | 355 | 0.974 | 63 | 172 | ||
C2H4O | Ethylene oxide | 1 | A1 | 3163 | 3006 | 0.950 | 64 | 173 |
2 | A1 | 1559 | 1467 | 0.941 | 64 | 174 | ||
3 | A1 | 1317 | 1267 | 0.962 | 64 | 175 | ||
4 | A1 | 1158 | 1146 | 0.989 | 64 | 176 | ||
5 | A1 | 912 | 857 | 0.940 | 64 | 177 | ||
6 | A2 | 3253 | 3063 | 0.942 | 64 | 178 | ||
7 | A2 | 1187 | 1050 | 0.885 | 64 | 179 | ||
8 | A2 | 1061 | 1020 | 0.961 | 64 | 180 | ||
9 | B1 | 3267 | 3065 | 0.938 | 64 | 181 | ||
10 | B1 | 1182 | 1146 | 0.969 | 64 | 182 | ||
11 | B1 | 828 | 797 | 0.962 | 64 | 183 | ||
12 | B2 | 3156 | 3006 | 0.953 | 64 | 184 | ||
13 | B2 | 1524 | 1459 | 0.957 | 64 | 185 | ||
14 | B2 | 1162 | 1159 | 0.997 | 64 | 186 | ||
15 | B2 | 863 | 824 | 0.955 | 64 | 187 | ||
H2SO4 | Sulfuric acid | 1 | A | 3815 | 3563 | 0.934 | 65 | 188 |
2 | A | 1262 | 1216 | 0.964 | 65 | 189 | ||
3 | A | 1164 | 1136 | 0.976 | 65 | 190 | ||
4 | A | 851 | 831 | 0.977 | 65 | 191 | ||
5 | A | 553 | 548 | 0.990 | 65 | 192 | ||
6 | A | 449 | 422 | 0.940 | 65 | 193 | ||
7 | A | 385 | 379 | 0.984 | 65 | 194 | ||
8 | A | 249 | 224 | 0.898 | 65 | 195 | ||
9 | B | 3811 | 3567 | 0.936 | 65 | 196 | ||
10 | B | 1521 | 1452 | 0.955 | 65 | 197 | ||
11 | B | 1182 | 1157 | 0.978 | 65 | 198 | ||
12 | B | 906 | 882 | 0.973 | 65 | 199 | ||
13 | B | 564 | 558 | 0.990 | 65 | 200 | ||
14 | B | 505 | 506 | 1.002 | 65 | 201 | ||
15 | B | 340 | 288 | 0.845 | 65 | 202 | ||
C2H6 | Ethane | 1 | A1g | 3087 | 2954 | 0.957 | 66 | 203 |
2 | A1g | 1433 | 1388 | 0.969 | 66 | 204 | ||
3 | A1g | 1033 | 995 | 0.964 | 66 | 205 | ||
4 | A1u | 316 | 289 | 0.913 | 66 | 206 | ||
5 | A2u | 3089 | 2896 | 0.938 | 66 | 207 | ||
6 | A2u | 1414 | 1379 | 0.976 | 66 | 208 | ||
7 | Eg | 3162 | 2969 | 0.939 | 66 | 209 | ||
8 | Eg | 1525 | 1468 | 0.963 | 66 | 210 | ||
9 | Eg | 1232 | 1190 | 0.966 | 66 | 211 | ||
10 | Eu | 3184 | 2985 | 0.938 | 66 | 212 | ||
11 | Eu | 1525 | 1469 | 0.963 | 66 | 213 | ||
12 | Eu | 830 | 822 | 0.991 | 66 | 214 |
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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 |