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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 | ||
0.956 ± 0.023 | 62 | 258 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4409 | 4161 | 0.944 | 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 | 2852 | 2733 | 0.958 | 4 | 4 |
1 | Σ | 3134 | 4 | 5 | ||||
CN | Cyano radical | 1 | Σ | 2177 | 2042 | 0.938 | 5 | 6 |
N2 | Nitrogen diatomic | 1 | Σg | 2141 | 2330 | 1.088 | 6 | 7 |
1 | Σg | 1768 | 1733 | 0.981 | 6 | 8 | ||
OH | Hydroxyl radical | 1 | Σ | 3772 | 3570 | 0.946 | 7 | 9 |
BeO | beryllium oxide | 1 | Σ | 1434 | 1435 | 1.001 | 8 | 10 |
CO | Carbon monoxide | 1 | Σ | 2187 | 2143 | 0.980 | 9 | 11 |
1 | Σ | 1821 | 9 | 12 | ||||
MgO | magnesium oxide | 1 | Σ | 719 | 775 | 1.078 | 10 | 13 |
CS | carbon monosulfide | 1 | Σ | 1288 | 1272 | 0.988 | 11 | 14 |
HF | Hydrogen fluoride | 1 | Σ | 4204 | 3961 | 0.942 | 12 | 15 |
CF | Fluoromethylidyne | 1 | Σ | 1328 | 1286 | 0.968 | 13 | 16 |
F2 | Fluorine diatomic | 1 | Σg | 1009 | 894 | 0.886 | 14 | 17 |
NaF | sodium fluoride | 1 | Σ | 550 | 529 | 0.962 | 15 | 18 |
HCl | Hydrogen chloride | 1 | Σ | 3016 | 2886 | 0.957 | 16 | 19 |
LiCl | lithium chloride | 1 | Σ | 639 | 634 | 0.992 | 17 | 20 |
CCl | carbon monochloride | 1 | Σ | 869 | 866 | 0.997 | 18 | 21 |
NaCl | Sodium Chloride | 1 | Σ | 354 | 361 | 1.021 | 19 | 22 |
Cl2 | Chlorine diatomic | 1 | Σg | 562 | 554 | 0.987 | 20 | 23 |
MgH2 | magnesium dihydride | 2 | Σu | 1636 | 1572 | 0.961 | 21 | 24 |
3 | Πu | 441 | 440 | 0.998 | 21 | 25 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3467 | 3312 | 0.955 | 22 | 26 |
2 | Σ | 2162 | 2089 | 0.966 | 22 | 27 | ||
3 | Π | 741 | 712 | 0.960 | 22 | 28 | ||
HNC | hydrogen isocyanide | 1 | Σ | 3861 | 3653 | 0.946 | 23 | 29 |
2 | Σ | 2088 | 2029 | 0.972 | 23 | 30 | ||
3 | Π | 481 | 477 | 0.992 | 23 | 31 | ||
H2O | Water | 1 | A1 | 3869 | 3657 | 0.945 | 24 | 32 |
2 | A1 | 1679 | 1595 | 0.950 | 24 | 33 | ||
3 | B2 | 3972 | 3756 | 0.946 | 24 | 34 | ||
LiOH | lithium hydroxide | 1 | Σ | 4050 | 3688 | 0.910 | 25 | 35 |
2 | Σ | 959 | 871 | 0.907 | 25 | 36 | ||
3 | Π | 323 | 257 | 0.793 | 25 | 37 | ||
HCO | Formyl radical | 1 | A' | 2725 | 2434 | 0.893 | 26 | 38 |
2 | A' | 1911 | 1868 | 0.978 | 26 | 39 | ||
3 | A' | 1141 | 1081 | 0.947 | 26 | 40 | ||
HO2 | Hydroperoxy radical | 1 | A' | 3719 | 3436 | 0.924 | 27 | 41 |
2 | A' | 1451 | 1392 | 0.959 | 27 | 42 | ||
3 | A' | 1130 | 1098 | 0.971 | 27 | 43 | ||
CO2 | Carbon dioxide | 1 | Σg | 1372 | 1333 | 0.971 | 28 | 44 |
2 | Σu | 2414 | 2349 | 0.973 | 28 | 45 | ||
3 | Πu | 678 | 667 | 0.984 | 28 | 46 | ||
NaOH | sodium hydroxide | 1 | Σ | 3995 | 3637 | 0.910 | 29 | 47 |
2 | Σ | 572 | 540 | 0.945 | 29 | 48 | ||
3 | Π | 227 | 300 | 1.319 | 29 | 49 | ||
SiO2 | silicon dioxide | 2 | Σu | 1449 | 1416 | 0.977 | 30 | 50 |
3 | Πu | 300 | 273 | 0.907 | 30 | 51 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2736 | 2615 | 0.956 | 31 | 52 |
2 | A1 | 1219 | 1183 | 0.971 | 31 | 53 | ||
3 | B2 | 2750 | 2626 | 0.955 | 31 | 54 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2118 | 2062 | 0.974 | 32 | 55 |
2 | Σ | 870 | 859 | 0.987 | 32 | 56 | ||
3 | Π | 533 | 520 | 0.975 | 32 | 57 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1195 | 1151 | 0.963 | 33 | 58 |
2 | A1 | 530 | 518 | 0.978 | 33 | 59 | ||
3 | B2 | 1394 | 1362 | 0.977 | 33 | 60 | ||
CF2 | Difluoromethylene | 1 | A1 | 1271 | 1225 | 0.964 | 34 | 61 |
2 | A1 | 682 | 667 | 0.978 | 34 | 62 | ||
3 | B2 | 1181 | 1114 | 0.944 | 34 | 63 | ||
F2O | Difluorine monoxide | 1 | A1 | 1008 | 928 | 0.921 | 35 | 64 |
2 | A1 | 494 | 461 | 0.934 | 35 | 65 | ||
3 | B2 | 951 | 831 | 0.873 | 35 | 66 | ||
ClCN | chlorocyanogen | 1 | Σ | 2304 | 2216 | 0.962 | 36 | 67 |
2 | Σ | 747 | 744 | 0.996 | 36 | 68 | ||
3 | Π | 395 | 378 | 0.956 | 36 | 69 | ||
ClNO | Nitrosyl chloride | 1 | A' | 1843 | 1800 | 0.976 | 37 | 70 |
2 | A' | 630 | 596 | 0.945 | 37 | 71 | ||
3 | A' | 356 | 332 | 0.932 | 37 | 72 | ||
C2H2 | Acetylene | 1 | Σg | 3533 | 3374 | 0.955 | 38 | 73 |
2 | Σg | 2040 | 1974 | 0.968 | 38 | 74 | ||
3 | Σu | 3429 | 3289 | 0.959 | 38 | 75 | ||
4 | Πg | 617 | 612 | 0.991 | 38 | 76 | ||
5 | Πu | 766 | 730 | 0.954 | 38 | 77 | ||
NH3 | Ammonia | 1 | A1 | 3499 | 3337 | 0.954 | 39 | 78 |
2 | A1 | 1110 | 950 | 0.856 | 39 | 79 | ||
3 | E | 3623 | 3444 | 0.951 | 39 | 80 | ||
4 | E | 1700 | 1627 | 0.957 | 39 | 81 | ||
H2CO | Formaldehyde | 1 | A1 | 2953 | 2782 | 0.942 | 40 | 82 |
2 | A1 | 1816 | 1746 | 0.961 | 40 | 83 | ||
3 | A1 | 1557 | 1500 | 0.964 | 40 | 84 | ||
4 | B1 | 1213 | 1167 | 0.962 | 40 | 85 | ||
5 | B2 | 3018 | 2843 | 0.942 | 40 | 86 | ||
6 | B2 | 1287 | 1249 | 0.971 | 40 | 87 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3846 | 3599 | 0.936 | 41 | 88 |
2 | A | 1465 | 1402 | 0.957 | 41 | 89 | ||
3 | A | 969 | 877 | 0.905 | 41 | 90 | ||
4 | A | 384 | 371 | 0.965 | 41 | 91 | ||
5 | B | 3845 | 3608 | 0.938 | 41 | 92 | ||
6 | B | 1354 | 1266 | 0.935 | 41 | 93 | ||
HNCO | Isocyanic acid | 1 | A' | 3721 | 3538 | 0.951 | 42 | 94 |
2 | A' | 2328 | 2269 | 0.975 | 42 | 95 | ||
3 | A' | 1329 | 1327 | 0.999 | 42 | 96 | ||
4 | A' | 832 | 777 | 0.933 | 42 | 97 | ||
5 | A' | 569 | 577 | 1.014 | 42 | 98 | ||
6 | A" | 641 | 656 | 1.024 | 42 | 99 | ||
HNO2 | Nitrous acid | 1 | A' | 3834 | 3591 | 0.937 | 43 | 100 |
2 | A' | 1782 | 1700 | 0.954 | 43 | 101 | ||
3 | A' | 1348 | 1263 | 0.937 | 43 | 102 | ||
4 | A' | 877 | 790 | 0.901 | 43 | 103 | ||
5 | A' | 662 | 596 | 0.899 | 43 | 104 | ||
6 | A" | 573 | 543 | 0.948 | 43 | 105 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3105 | 2971 | 0.957 | 44 | 106 |
2 | A1 | 1518 | 1456 | 0.959 | 44 | 107 | ||
3 | A1 | 1089 | 1059 | 0.972 | 44 | 108 | ||
4 | B1 | 1032 | 990 | 0.960 | 44 | 109 | ||
5 | B2 | 3193 | 3025 | 0.947 | 44 | 110 | ||
6 | B2 | 1014 | 991 | 0.977 | 44 | 111 | ||
SO3 | Sulfur trioxide | 1 | A1' | 1096 | 1065 | 0.972 | 45 | 112 |
2 | A2" | 506 | 498 | 0.984 | 45 | 113 | ||
3 | E' | 1428 | 1391 | 0.974 | 45 | 114 | ||
4 | E' | 532 | 530 | 0.995 | 45 | 115 | ||
CF2O | Carbonic difluoride | 1 | A1 | 2007 | 1928 | 0.961 | 46 | 116 |
2 | A1 | 1000 | 965 | 0.965 | 46 | 117 | ||
3 | A1 | 596 | 584 | 0.980 | 46 | 118 | ||
4 | B1 | 801 | 774 | 0.966 | 46 | 119 | ||
5 | B2 | 1318 | 1249 | 0.948 | 46 | 120 | ||
6 | B2 | 635 | 626 | 0.985 | 46 | 121 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 905 | 888 | 0.981 | 47 | 122 |
2 | A2" | 704 | 691 | 0.981 | 47 | 123 | ||
3 | E' | 1503 | 1449 | 0.964 | 47 | 124 | ||
4 | E' | 487 | 480 | 0.986 | 47 | 125 | ||
NF3 | Nitrogen trifluoride | 1 | A1 | 1089 | 1032 | 0.948 | 48 | 126 |
2 | A1 | 680 | 647 | 0.951 | 48 | 127 | ||
3 | E | 1002 | 907 | 0.905 | 48 | 128 | ||
4 | E | 518 | 492 | 0.949 | 48 | 129 | ||
C2Cl2 | dichloroacetylene | 4 | Πg | 369 | 333 | 0.904 | 49 | 130 |
5 | Πu | 180 | 172 | 0.955 | 49 | 131 | ||
CCl2O | Phosgene | 1 | A1 | 1883 | 1827 | 0.970 | 50 | 132 |
2 | A1 | 584 | 567 | 0.971 | 50 | 133 | ||
3 | A1 | 306 | 285 | 0.932 | 50 | 134 | ||
4 | B1 | 598 | 580 | 0.970 | 50 | 135 | ||
5 | B2 | 883 | 849 | 0.962 | 50 | 136 | ||
6 | B2 | 453 | 440 | 0.970 | 50 | 137 | ||
CH4 | Methane | 1 | A1 | 3047 | 2917 | 0.957 | 51 | 138 |
2 | E | 1581 | 1534 | 0.971 | 51 | 139 | ||
3 | T2 | 3164 | 3019 | 0.954 | 51 | 140 | ||
4 | T2 | 1356 | 1306 | 0.963 | 51 | 141 | ||
HCOOH | Formic acid | 1 | A' | 3807 | 3570 | 0.938 | 52 | 142 |
2 | A' | 3113 | 2943 | 0.946 | 52 | 143 | ||
3 | A' | 1850 | 1770 | 0.957 | 52 | 144 | ||
4 | A' | 1431 | 1387 | 0.969 | 52 | 145 | ||
5 | A' | 1341 | 1229 | 0.917 | 52 | 146 | ||
6 | A' | 1156 | 1105 | 0.956 | 52 | 147 | ||
7 | A' | 639 | 625 | 0.978 | 52 | 148 | ||
8 | A" | 1081 | 1033 | 0.956 | 52 | 149 | ||
9 | A" | 677 | 638 | 0.943 | 52 | 150 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3097 | 2966 | 0.958 | 53 | 151 |
2 | A1 | 1400 | 1355 | 0.968 | 53 | 152 | ||
3 | A1 | 754 | 732 | 0.971 | 53 | 153 | ||
4 | E | 3197 | 3042 | 0.952 | 53 | 154 | ||
5 | E | 1506 | 1455 | 0.966 | 53 | 155 | ||
6 | E | 1043 | 1015 | 0.973 | 53 | 156 | ||
CF2Cl2 | difluorodichloromethane | 1 | A1 | 1162 | 1101 | 0.947 | 54 | 157 |
2 | A1 | 684 | 667 | 0.975 | 54 | 158 | ||
3 | A1 | 468 | 458 | 0.979 | 54 | 159 | ||
4 | A1 | 266 | 262 | 0.985 | 54 | 160 | ||
5 | A2 | 329 | 322 | 0.980 | 54 | 161 | ||
6 | B1 | 944 | 902 | 0.955 | 54 | 162 | ||
7 | B1 | 447 | 437 | 0.978 | 54 | 163 | ||
8 | B2 | 1233 | 1159 | 0.940 | 54 | 164 | ||
9 | B2 | 445 | 446 | 1.003 | 54 | 165 | ||
CCl4 | Carbon tetrachloride | 1 | A1 | 470 | 459 | 0.976 | 55 | 166 |
2 | E | 222 | 217 | 0.979 | 55 | 167 | ||
3 | T2 | 825 | 776 | 0.940 | 55 | 168 | ||
4 | T2 | 321 | 314 | 0.979 | 55 | 169 | ||
C2H4 | Ethylene | 1 | Ag | 3176 | 3026 | 0.953 | 56 | 170 |
2 | Ag | 1700 | 1623 | 0.955 | 56 | 171 | ||
3 | Ag | 1386 | 1342 | 0.968 | 56 | 172 | ||
4 | Au | 1063 | 1023 | 0.962 | 56 | 173 | ||
5 | B1u | 3156 | 2989 | 0.947 | 56 | 174 | ||
6 | B1u | 1493 | 1444 | 0.967 | 56 | 175 | ||
7 | B2g | 969 | 940 | 0.969 | 56 | 176 | ||
8 | B2u | 3262 | 3105 | 0.952 | 56 | 177 | ||
9 | B2u | 832 | 826 | 0.992 | 56 | 178 | ||
10 | B3g | 3236 | 3086 | 0.954 | 56 | 179 | ||
11 | B3g | 1255 | 1217 | 0.970 | 56 | 180 | ||
12 | B3u | 986 | 949 | 0.963 | 56 | 181 | ||
CH3OH | Methyl alcohol | 1 | A' | 3900 | 3681 | 0.944 | 57 | 182 |
2 | A' | 3142 | 3000 | 0.955 | 57 | 183 | ||
3 | A' | 3026 | 2844 | 0.940 | 57 | 184 | ||
4 | A' | 1536 | 1477 | 0.962 | 57 | 185 | ||
5 | A' | 1503 | 1455 | 0.968 | 57 | 186 | ||
6 | A' | 1405 | 1345 | 0.957 | 57 | 187 | ||
7 | A' | 1109 | 1060 | 0.956 | 57 | 188 | ||
8 | A' | 1080 | 1033 | 0.956 | 57 | 189 | ||
9 | A" | 3080 | 2960 | 0.961 | 57 | 190 | ||
10 | A" | 1520 | 1477 | 0.971 | 57 | 191 | ||
11 | A" | 1193 | 1165 | 0.977 | 57 | 192 | ||
12 | A" | 309 | 200 | 0.647 | 57 | 193 | ||
CH2CCH2 | allene | 1 | A1 | 3166 | 3015 | 0.952 | 58 | 194 |
2 | A1 | 1507 | 1443 | 0.958 | 58 | 195 | ||
3 | A1 | 1100 | 1073 | 0.975 | 58 | 196 | ||
4 | B1 | 884 | 865 | 0.978 | 58 | 197 | ||
5 | B2 | 3165 | 3007 | 0.950 | 58 | 198 | ||
6 | B2 | 2050 | 1957 | 0.954 | 58 | 199 | ||
7 | B2 | 1453 | 1398 | 0.962 | 58 | 200 | ||
8 | E | 3247 | 3086 | 0.950 | 58 | 201 | ||
9 | E | 1031 | 999 | 0.969 | 58 | 202 | ||
10 | E | 882 | 841 | 0.954 | 58 | 203 | ||
11 | E | 361 | 355 | 0.985 | 58 | 204 | ||
CH3NH2 | methyl amine | 1 | A' | 3529 | 3361 | 0.953 | 59 | 205 |
2 | A' | 3094 | 2961 | 0.957 | 59 | 206 | ||
3 | A' | 3013 | 2820 | 0.936 | 59 | 207 | ||
4 | A' | 1684 | 1623 | 0.964 | 59 | 208 | ||
5 | A' | 1521 | 1473 | 0.968 | 59 | 209 | ||
6 | A' | 1474 | 1430 | 0.970 | 59 | 210 | ||
7 | A' | 1198 | 1130 | 0.943 | 59 | 211 | ||
8 | A' | 1081 | 1044 | 0.966 | 59 | 212 | ||
9 | A' | 884 | 780 | 0.883 | 59 | 213 | ||
10 | A" | 3608 | 3427 | 0.950 | 59 | 214 | ||
11 | A" | 3128 | 2985 | 0.954 | 59 | 215 | ||
12 | A" | 1540 | 1485 | 0.964 | 59 | 216 | ||
13 | A" | 1371 | 1335 | 0.974 | 59 | 217 | ||
14 | A" | 985 | 59 | 218 | ||||
15 | A" | 309 | 268 | 0.867 | 59 | 219 | ||
C3H6 | Cyclopropane | 1 | A1' | 3175 | 3038 | 0.957 | 60 | 220 |
2 | A1' | 1547 | 1479 | 0.956 | 60 | 221 | ||
3 | A1' | 1230 | 1188 | 0.966 | 60 | 222 | ||
4 | A1" | 1174 | 1126 | 0.959 | 60 | 223 | ||
5 | A2' | 1109 | 1070 | 0.965 | 60 | 224 | ||
6 | A2" | 3264 | 3103 | 0.951 | 60 | 225 | ||
7 | A2" | 865 | 854 | 0.987 | 60 | 226 | ||
8 | E' | 3163 | 3025 | 0.956 | 60 | 227 | ||
9 | E' | 1493 | 1438 | 0.963 | 60 | 228 | ||
10 | E' | 1078 | 1029 | 0.954 | 60 | 229 | ||
11 | E' | 906 | 866 | 0.956 | 60 | 230 | ||
12 | E" | 3244 | 3082 | 0.950 | 60 | 231 | ||
13 | E" | 1231 | 1188 | 0.965 | 60 | 232 | ||
14 | E" | 750 | 739 | 0.986 | 60 | 233 | ||
CH2CHCH3 | Propene | 1 | A' | 3248 | 3090 | 0.951 | 61 | 234 |
2 | A' | 3171 | 3013 | 0.950 | 61 | 235 | ||
3 | A' | 3157 | 2991 | 0.947 | 61 | 236 | ||
4 | A' | 3129 | 2954 | 0.944 | 61 | 237 | ||
5 | A' | 3047 | 2871 | 0.942 | 61 | 238 | ||
6 | A' | 1728 | 1650 | 0.955 | 61 | 239 | ||
7 | A' | 1515 | 1470 | 0.970 | 61 | 240 | ||
8 | A' | 1472 | 1420 | 0.965 | 61 | 241 | ||
9 | A' | 1425 | 1378 | 0.967 | 61 | 242 | ||
10 | A' | 1337 | 1297 | 0.970 | 61 | 243 | ||
11 | A' | 1205 | 1171 | 0.972 | 61 | 244 | ||
12 | A' | 953 | 963 | 1.010 | 61 | 245 | ||
13 | A' | 940 | 920 | 0.978 | 61 | 246 | ||
14 | A' | 424 | 428 | 1.010 | 61 | 247 | ||
15 | A" | 3105 | 2954 | 0.951 | 61 | 248 | ||
16 | A" | 1502 | 1443 | 0.961 | 61 | 249 | ||
17 | A" | 1084 | 1045 | 0.964 | 61 | 250 | ||
18 | A" | 1032 | 991 | 0.960 | 61 | 251 | ||
19 | A" | 949 | 912 | 0.961 | 61 | 252 | ||
20 | A" | 594 | 578 | 0.973 | 61 | 253 | ||
21 | A" | 202 | 174 | 0.860 | 61 | 254 |
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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 |