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 | ||
0.971 ± 0.025 | 57 | 182 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1380 | 1360 | 0.985 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 345 | 346 | 1.005 | 2 | 2 |
Na2 | Sodium diatomic | 1 | Σg | 151 | 158 | 1.043 | 3 | 3 |
BeH | beryllium monohydride | 1 | Σ | 2033 | 1987 | 0.977 | 4 | 4 |
C2 | Carbon diatomic | 1 | Σg | 1824 | 1827 | 1.002 | 5 | 5 |
SiH | Silylidyne | 1 | Σ | 2020 | 1971 | 0.976 | 6 | 6 |
CN | Cyano radical | 1 | Σ | 2089 | 2042 | 0.978 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2338 | 2330 | 0.997 | 8 | 8 |
P2 | Phosphorus diatomic | 1 | Σg | 756 | 775 | 1.025 | 9 | 9 |
OH | Hydroxyl radical | 1 | Σ | 3701 | 3570 | 0.965 | 10 | 10 |
CO | Carbon monoxide | 1 | Σ | 2144 | 2143 | 1.000 | 11 | 11 |
MgO | magnesium oxide | 1 | Σ | 743 | 775 | 1.043 | 12 | 12 |
SiO | Silicon monoxide | 1 | Σ | 1152 | 1230 | 1.068 | 13 | 13 |
SO | Sulfur monoxide | 1 | Σ | 1080 | 1138 | 1.054 | 14 | 14 |
S2 | Sulfur diatomic | 1 | Σg | 701 | 720 | 1.027 | 15 | 15 |
HF | Hydrogen fluoride | 1 | Σ | 4153 | 3961 | 0.954 | 16 | 16 |
LiF | lithium fluoride | 1 | Σ | 953 | 896 | 0.940 | 17 | 17 |
NF | nitrogen fluoride | 1 | Σ | 1120 | 1123 | 1.003 | 18 | 18 |
F2 | Fluorine diatomic | 1 | Σg | 783 | 894 | 1.141 | 19 | 19 |
NaF | sodium fluoride | 1 | Σ | 591 | 529 | 0.894 | 20 | 20 |
AlF | Aluminum monofluoride | 1 | Σ | 787 | 793 | 1.008 | 21 | 21 |
HCl | Hydrogen chloride | 1 | Σ | 3021 | 2886 | 0.955 | 22 | 22 |
LiCl | lithium chloride | 1 | Σ | 619 | 634 | 1.025 | 23 | 23 |
ClF | Chlorine monofluoride | 1 | Σ | 711 | 773 | 1.088 | 24 | 24 |
NaCl | Sodium Chloride | 1 | Σ | 351 | 361 | 1.029 | 25 | 25 |
Cl2 | Chlorine diatomic | 1 | Σg | 511 | 554 | 1.085 | 26 | 26 |
BeH2 | beryllium dihydride | 2 | Σu | 2247 | 2159 | 0.961 | 27 | 27 |
3 | Πu | 724 | 698 | 0.964 | 27 | 28 | ||
MgH2 | magnesium dihydride | 2 | Σu | 1614 | 1572 | 0.974 | 28 | 29 |
3 | Πu | 438 | 440 | 1.003 | 28 | 30 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3443 | 3312 | 0.962 | 29 | 31 |
2 | Σ | 2096 | 2089 | 0.997 | 29 | 32 | ||
3 | Π | 708 | 712 | 1.006 | 29 | 33 | ||
H2O | Water | 1 | A1 | 3821 | 3657 | 0.957 | 30 | 34 |
2 | A1 | 1690 | 1595 | 0.944 | 30 | 35 | ||
3 | B2 | 3927 | 3756 | 0.956 | 30 | 36 | ||
CO2 | Carbon dioxide | 1 | Σg | 1338 | 1333 | 0.996 | 31 | 37 |
2 | Σu | 2397 | 2349 | 0.980 | 31 | 38 | ||
3 | Πu | 651 | 667 | 1.025 | 31 | 39 | ||
N2O | Nitrous oxide | 1 | Σ | 2283 | 2224 | 0.974 | 32 | 40 |
2 | Σ | 1307 | 1285 | 0.983 | 32 | 41 | ||
3 | Π | 580 | 589 | 1.015 | 32 | 42 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2729 | 2615 | 0.958 | 33 | 43 |
2 | A1 | 1208 | 1183 | 0.979 | 33 | 44 | ||
3 | B2 | 2751 | 2626 | 0.955 | 33 | 45 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1073 | 1151 | 1.073 | 34 | 46 |
2 | A1 | 494 | 518 | 1.048 | 34 | 47 | ||
3 | B2 | 1266 | 1362 | 1.075 | 34 | 48 | ||
CS2 | Carbon disulfide | 1 | Σg | 663 | 658 | 0.993 | 35 | 49 |
2 | Σu | 1547 | 1535 | 0.992 | 35 | 50 | ||
3 | Πu | 391 | 397 | 1.016 | 35 | 51 | ||
FNO | Nitrosyl fluoride | 1 | A' | 1872 | 1844 | 0.985 | 36 | 52 |
2 | A' | 787 | 766 | 0.974 | 36 | 53 | ||
3 | A' | 519 | 520 | 1.002 | 36 | 54 | ||
HOCl | hypochlorous acid | 1 | A' | 3775 | 3609 | 0.956 | 37 | 55 |
2 | A' | 1240 | 1239 | 0.999 | 37 | 56 | ||
3 | A' | 677 | 724 | 1.070 | 37 | 57 | ||
BH3 | boron trihydride | 2 | A2" | 1158 | 1148 | 0.991 | 38 | 58 |
3 | E' | 2694 | 2602 | 0.966 | 38 | 59 | ||
4 | E' | 1215 | 1197 | 0.985 | 38 | 60 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1916 | 1900 | 0.992 | 39 | 61 |
2 | A2" | 720 | 698 | 0.969 | 39 | 62 | ||
3 | E' | 1926 | 1883 | 0.977 | 39 | 63 | ||
4 | E' | 791 | 783 | 0.991 | 39 | 64 | ||
C2H2 | Acetylene | 1 | Σg | 3497 | 3374 | 0.965 | 40 | 65 |
2 | Σg | 1983 | 1974 | 0.996 | 40 | 66 | ||
3 | Σu | 3406 | 3289 | 0.966 | 40 | 67 | ||
4 | Πg | 535 | 612 | 1.145 | 40 | 68 | ||
5 | Πu | 736 | 730 | 0.992 | 40 | 69 | ||
PH3 | Phosphine | 1 | A1 | 2413 | 2323 | 0.963 | 41 | 70 |
2 | A1 | 1035 | 992 | 0.958 | 41 | 71 | ||
3 | E | 2425 | 2328 | 0.960 | 41 | 72 | ||
4 | E | 1144 | 1118 | 0.977 | 41 | 73 | ||
P4 | Phosphorus tetramer | 1 | A1 | 594 | 601 | 1.010 | 42 | 74 |
2 | E | 353 | 361 | 1.023 | 42 | 75 | ||
3 | T2 | 446 | 467 | 1.047 | 42 | 76 | ||
H2CO | Formaldehyde | 1 | A1 | 2921 | 2782 | 0.952 | 43 | 77 |
2 | A1 | 1786 | 1746 | 0.977 | 43 | 78 | ||
3 | A1 | 1536 | 1500 | 0.977 | 43 | 79 | ||
4 | B1 | 1177 | 1167 | 0.991 | 43 | 80 | ||
5 | B2 | 2984 | 2843 | 0.953 | 43 | 81 | ||
6 | B2 | 1267 | 1249 | 0.986 | 43 | 82 | ||
H2O2 | Hydrogen peroxide | 1 | A | 3784 | 3599 | 0.951 | 44 | 83 |
2 | A | 1432 | 1402 | 0.979 | 44 | 84 | ||
3 | A | 862 | 877 | 1.017 | 44 | 85 | ||
4 | A | 329 | 371 | 1.128 | 44 | 86 | ||
5 | B | 3782 | 3608 | 0.954 | 44 | 87 | ||
6 | B | 1295 | 1266 | 0.977 | 44 | 88 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3083 | 2971 | 0.964 | 45 | 89 |
2 | A1 | 1490 | 1456 | 0.977 | 45 | 90 | ||
3 | A1 | 1065 | 1059 | 0.994 | 45 | 91 | ||
4 | B1 | 995 | 990 | 0.995 | 45 | 92 | ||
5 | B2 | 3182 | 3025 | 0.951 | 45 | 93 | ||
6 | B2 | 999 | 991 | 0.992 | 45 | 94 | ||
H2S2 | Disulfane | 1 | A | 2679 | 2556 | 0.954 | 46 | 95 |
2 | A | 890 | 882 | 0.991 | 46 | 96 | ||
3 | A | 502 | 515 | 1.025 | 46 | 97 | ||
4 | A | 419 | 417 | 0.997 | 46 | 98 | ||
5 | B | 2682 | 2559 | 0.954 | 46 | 99 | ||
6 | B | 893 | 878 | 0.983 | 46 | 100 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 867 | 888 | 1.025 | 47 | 101 |
2 | A2" | 712 | 691 | 0.971 | 47 | 102 | ||
3 | E' | 1468 | 1449 | 0.987 | 47 | 103 | ||
4 | E' | 483 | 480 | 0.995 | 47 | 104 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 669 | 690 | 1.031 | 48 | 105 |
2 | A2" | 293 | 297 | 1.014 | 48 | 106 | ||
3 | E' | 943 | 935 | 0.992 | 48 | 107 | ||
4 | E' | 235 | 263 | 1.120 | 48 | 108 | ||
BCl3 | Borane, trichloro- | 1 | A1' | 480 | 471 | 0.981 | 49 | 109 |
2 | A2" | 462 | 460 | 0.995 | 49 | 110 | ||
3 | E' | 994 | 956 | 0.962 | 49 | 111 | ||
4 | E' | 258 | 243 | 0.941 | 49 | 112 | ||
CH4 | Methane | 1 | A1 | 3037 | 2917 | 0.960 | 50 | 113 |
2 | E | 1552 | 1534 | 0.989 | 50 | 114 | ||
3 | T2 | 3173 | 3019 | 0.951 | 50 | 115 | ||
4 | T2 | 1335 | 1306 | 0.978 | 50 | 116 | ||
SiH4 | Silane | 1 | A1 | 2241 | 2187 | 0.976 | 51 | 117 |
2 | E | 979 | 975 | 0.996 | 51 | 118 | ||
3 | T2 | 2252 | 2191 | 0.973 | 51 | 119 | ||
4 | T2 | 927 | 914 | 0.987 | 51 | 120 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3077 | 2966 | 0.964 | 52 | 121 |
2 | A1 | 1380 | 1355 | 0.982 | 52 | 122 | ||
3 | A1 | 746 | 732 | 0.981 | 52 | 123 | ||
4 | E | 3190 | 3042 | 0.954 | 52 | 124 | ||
5 | E | 1478 | 1455 | 0.984 | 52 | 125 | ||
6 | E | 1026 | 1015 | 0.989 | 52 | 126 | ||
C2H4 | Ethylene | 1 | Ag | 3161 | 3026 | 0.958 | 53 | 127 |
2 | Ag | 1670 | 1623 | 0.972 | 53 | 128 | ||
3 | Ag | 1358 | 1342 | 0.989 | 53 | 129 | ||
4 | Au | 1032 | 1023 | 0.991 | 53 | 130 | ||
5 | B1u | 3142 | 2989 | 0.951 | 53 | 131 | ||
6 | B1u | 1461 | 1444 | 0.988 | 53 | 132 | ||
7 | B2g | 910 | 940 | 1.032 | 53 | 133 | ||
8 | B2u | 3257 | 3105 | 0.953 | 53 | 134 | ||
9 | B2u | 819 | 826 | 1.008 | 53 | 135 | ||
10 | B3g | 3232 | 3086 | 0.955 | 53 | 136 | ||
11 | B3g | 1230 | 1217 | 0.990 | 53 | 137 | ||
12 | B3u | 951 | 949 | 0.999 | 53 | 138 | ||
CH2CCH2 | allene | 1 | A1 | 1075 | 3015 | 2.805 | 54 | 139 |
8 | E | 1478 | 3086 | 2.088 | 54 | 140 | ||
9 | E | 1013 | 999 | 0.986 | 54 | 141 | ||
10 | E | 833 | 841 | 1.010 | 54 | 142 | ||
11 | E | 340 | 355 | 1.046 | 54 | 143 | ||
C2H4O | Ethylene oxide | 1 | A1 | 3112 | 3006 | 0.966 | 55 | 144 |
2 | A1 | 1544 | 1467 | 0.950 | 55 | 145 | ||
3 | A1 | 1298 | 1267 | 0.976 | 55 | 146 | ||
4 | A1 | 1154 | 1146 | 0.993 | 55 | 147 | ||
5 | A1 | 896 | 857 | 0.957 | 55 | 148 | ||
6 | A2 | 3194 | 3063 | 0.959 | 55 | 149 | ||
7 | A2 | 1167 | 1050 | 0.900 | 55 | 150 | ||
8 | A2 | 1037 | 1020 | 0.983 | 55 | 151 | ||
9 | B1 | 3209 | 3065 | 0.955 | 55 | 152 | ||
10 | B1 | 1163 | 1146 | 0.985 | 55 | 153 | ||
11 | B1 | 813 | 797 | 0.981 | 55 | 154 | ||
12 | B2 | 3102 | 3006 | 0.969 | 55 | 155 | ||
13 | B2 | 1497 | 1459 | 0.974 | 55 | 156 | ||
14 | B2 | 1138 | 1159 | 1.018 | 55 | 157 | ||
15 | B2 | 846 | 824 | 0.974 | 55 | 158 | ||
C2H6 | Ethane | 1 | A1g | 3045 | 2954 | 0.970 | 56 | 159 |
2 | A1g | 1427 | 1388 | 0.973 | 56 | 160 | ||
3 | A1g | 1024 | 995 | 0.972 | 56 | 161 | ||
4 | A1u | 325 | 289 | 0.888 | 56 | 162 | ||
5 | A2u | 3040 | 2896 | 0.953 | 56 | 163 | ||
6 | A2u | 1395 | 1379 | 0.989 | 56 | 164 | ||
7 | Eg | 3113 | 2969 | 0.954 | 56 | 165 | ||
8 | Eg | 1494 | 1468 | 0.983 | 56 | 166 | ||
9 | Eg | 1218 | 1190 | 0.977 | 56 | 167 | ||
10 | Eu | 3135 | 2985 | 0.952 | 56 | 168 | ||
11 | Eu | 1497 | 1469 | 0.981 | 56 | 169 | ||
12 | Eu | 817 | 822 | 1.006 | 56 | 170 |
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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 |