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 | ||
0.952 ± 0.020 | 47 | 178 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4422 | 4161 | 0.941 | 1 | 1 |
BH | Boron monohydride | 1 | Σ | 2371 | 2269 | 0.957 | 2 | 2 |
AlH | aluminum monohydride | 1 | Σ | 1691 | 1625 | 0.961 | 3 | 3 |
CH | Methylidyne | 1 | Σ | 2873 | 2733 | 0.951 | 4 | 4 |
NH | Imidogen | 1 | Σ | 3332 | 3126 | 0.938 | 5 | 5 |
P2 | Phosphorus diatomic | 1 | Σg | 821 | 775 | 0.945 | 6 | 6 |
OH | Hydroxyl radical | 1 | Σ | 3802 | 3570 | 0.939 | 7 | 7 |
MgO | magnesium oxide | 1 | Σ | 811 | 775 | 0.955 | 8 | 8 |
HS | Mercapto radical | 1 | Σ | 2722 | 2599 | 0.955 | 9 | 9 |
SO | Sulfur monoxide | 1 | Σ | 1225 | 1138 | 0.929 | 10 | 10 |
S2 | Sulfur diatomic | 1 | Σg | 753 | 720 | 0.957 | 11 | 11 |
HF | Hydrogen fluoride | 1 | Σ | 4228 | 3961 | 0.937 | 12 | 12 |
SiF | silicon monofluoride | 1 | Σ | 873 | 848 | 0.971 | 13 | 13 |
SF | Monosulfur monofluoride | 1 | Σ | 869 | 829 | 0.954 | 14 | 14 |
HCl | Hydrogen chloride | 1 | Σ | 3036 | 2886 | 0.951 | 15 | 15 |
ClF | Chlorine monofluoride | 1 | Σ | 819 | 773 | 0.944 | 16 | 16 |
AlCl | Aluminum monochloride | 1 | Σ | 484 | 478 | 0.986 | 17 | 17 |
SCl | sulfur monochloride | 1 | Σ | 574 | 577 | 1.005 | 18 | 18 |
Cl2 | Chlorine diatomic | 1 | Σg | 569 | 554 | 0.973 | 19 | 19 |
BH2 | boron dihydride | 2 | A1 | 1026 | 954 | 0.929 | 20 | 20 |
SiH2 | silicon dihydride | 1 | A1 | 2082 | 1996 | 0.959 | 21 | 21 |
2 | A1 | 1038 | 999 | 0.962 | 21 | 22 | ||
3 | B2 | 2079 | 1993 | 0.959 | 21 | 23 | ||
NH2 | Amino radical | 1 | A1 | 3415 | 3219 | 0.943 | 22 | 24 |
2 | A1 | 1571 | 1497 | 0.953 | 22 | 25 | ||
3 | B2 | 3508 | 3301 | 0.941 | 22 | 26 | ||
H2O | Water | 1 | A1 | 3893 | 3657 | 0.939 | 23 | 27 |
2 | A1 | 1680 | 1595 | 0.949 | 23 | 28 | ||
3 | B2 | 3997 | 3756 | 0.940 | 23 | 29 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2748 | 2615 | 0.952 | 24 | 30 |
2 | A1 | 1226 | 1183 | 0.965 | 24 | 31 | ||
3 | B2 | 2761 | 2626 | 0.951 | 24 | 32 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1257 | 1151 | 0.916 | 25 | 33 |
2 | A1 | 548 | 518 | 0.945 | 25 | 34 | ||
3 | B2 | 1476 | 1362 | 0.923 | 25 | 35 | ||
CS2 | Carbon disulfide | 1 | Σg | 696 | 658 | 0.945 | 26 | 36 |
2 | Σu | 1594 | 1535 | 0.963 | 26 | 37 | ||
3 | Πu | 420 | 397 | 0.944 | 26 | 38 | ||
CF2 | Difluoromethylene | 1 | A1 | 1301 | 1225 | 0.942 | 27 | 39 |
2 | A1 | 693 | 667 | 0.962 | 27 | 40 | ||
3 | B2 | 1207 | 1114 | 0.923 | 27 | 41 | ||
HOCl | hypochlorous acid | 1 | A' | 3876 | 3609 | 0.931 | 28 | 42 |
2 | A' | 1309 | 1239 | 0.947 | 28 | 43 | ||
3 | A' | 779 | 724 | 0.930 | 28 | 44 | ||
BH3 | boron trihydride | 2 | A2" | 1167 | 1148 | 0.983 | 29 | 45 |
3 | E' | 2711 | 2602 | 0.960 | 29 | 46 | ||
4 | E' | 1231 | 1197 | 0.972 | 29 | 47 | ||
AlH3 | aluminum trihydride | 1 | A1' | 1952 | 1900 | 0.974 | 30 | 48 |
2 | A2" | 721 | 698 | 0.968 | 30 | 49 | ||
3 | E' | 1954 | 1883 | 0.964 | 30 | 50 | ||
4 | E' | 803 | 783 | 0.976 | 30 | 51 | ||
SiH3 | Silyl radical | 1 | A1 | 2233 | 2136 | 0.956 | 31 | 52 |
2 | A1 | 793 | 728 | 0.918 | 31 | 53 | ||
3 | E | 2265 | 2185 | 0.965 | 31 | 54 | ||
4 | E | 954 | 922 | 0.967 | 31 | 55 | ||
NH3 | Ammonia | 1 | A1 | 3513 | 3337 | 0.950 | 32 | 56 |
2 | A1 | 1107 | 950 | 0.858 | 32 | 57 | ||
3 | E | 3640 | 3444 | 0.946 | 32 | 58 | ||
4 | E | 1702 | 1627 | 0.956 | 32 | 59 | ||
PH3 | Phosphine | 1 | A1 | 2441 | 2323 | 0.952 | 33 | 60 |
2 | A1 | 1034 | 992 | 0.959 | 33 | 61 | ||
3 | E | 2448 | 2328 | 0.951 | 33 | 62 | ||
4 | E | 1161 | 1118 | 0.963 | 33 | 63 | ||
HNCO | Isocyanic acid | 1 | A' | 3736 | 3538 | 0.947 | 34 | 64 |
2 | A' | 2367 | 2269 | 0.958 | 34 | 65 | ||
3 | A' | 1358 | 1327 | 0.977 | 34 | 66 | ||
4 | A' | 825 | 777 | 0.942 | 34 | 67 | ||
5 | A' | 570 | 577 | 1.013 | 34 | 68 | ||
6 | A" | 652 | 656 | 1.006 | 34 | 69 | ||
HNO2 | Nitrous acid | 1 | A' | 3868 | 3591 | 0.928 | 35 | 70 |
2 | A' | 1819 | 1700 | 0.934 | 35 | 71 | ||
3 | A' | 1376 | 1263 | 0.918 | 35 | 72 | ||
4 | A' | 920 | 790 | 0.858 | 35 | 73 | ||
5 | A' | 697 | 596 | 0.854 | 35 | 74 | ||
6 | A" | 571 | 543 | 0.951 | 35 | 75 | ||
H2CS | Thioformaldehyde | 1 | A1 | 3114 | 2971 | 0.954 | 36 | 76 |
2 | A1 | 1525 | 1456 | 0.954 | 36 | 77 | ||
3 | A1 | 1127 | 1059 | 0.940 | 36 | 78 | ||
4 | B1 | 1038 | 990 | 0.953 | 36 | 79 | ||
5 | B2 | 3202 | 3025 | 0.945 | 36 | 80 | ||
6 | B2 | 1021 | 991 | 0.971 | 36 | 81 | ||
H2S2 | Disulfane | 1 | A | 2713 | 2556 | 0.942 | 37 | 82 |
2 | A | 918 | 882 | 0.961 | 37 | 83 | ||
3 | A | 533 | 515 | 0.966 | 37 | 84 | ||
4 | A | 444 | 417 | 0.941 | 37 | 85 | ||
5 | B | 2715 | 2559 | 0.942 | 37 | 86 | ||
6 | B | 918 | 878 | 0.957 | 37 | 87 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 706 | 690 | 0.977 | 38 | 88 |
2 | A2" | 305 | 297 | 0.974 | 38 | 89 | ||
3 | E' | 975 | 935 | 0.959 | 38 | 90 | ||
4 | E' | 249 | 263 | 1.058 | 38 | 91 | ||
ClF3 | Chlorine trifluoride | 1 | A1 | 822 | 752 | 0.915 | 39 | 92 |
2 | A1 | 582 | 529 | 0.909 | 39 | 93 | ||
3 | A1 | 368 | 328 | 0.890 | 39 | 94 | ||
4 | B1 | 353 | 328 | 0.930 | 39 | 95 | ||
5 | B2 | 764 | 702 | 0.919 | 39 | 96 | ||
6 | B2 | 474 | 442 | 0.933 | 39 | 97 | ||
CH4 | Methane | 1 | A1 | 3055 | 2917 | 0.955 | 40 | 98 |
2 | E | 1583 | 1534 | 0.969 | 40 | 99 | ||
3 | T2 | 3177 | 3019 | 0.950 | 40 | 100 | ||
4 | T2 | 1358 | 1306 | 0.962 | 40 | 101 | ||
SiH4 | Silane | 1 | A1 | 2264 | 2187 | 0.966 | 41 | 102 |
2 | E | 994 | 975 | 0.981 | 41 | 103 | ||
3 | T2 | 2268 | 2191 | 0.966 | 41 | 104 | ||
4 | T2 | 946 | 914 | 0.966 | 41 | 105 | ||
NH2OH | hydroxylamine | 1 | A' | 3917 | 3650 | 0.932 | 42 | 106 |
2 | A' | 3502 | 3294 | 0.941 | 42 | 107 | ||
3 | A' | 1700 | 1605 | 0.944 | 42 | 108 | ||
4 | A' | 1443 | 1353 | 0.938 | 42 | 109 | ||
5 | A' | 1182 | 1115 | 0.943 | 42 | 110 | ||
6 | A' | 996 | 895 | 0.899 | 42 | 111 | ||
7 | A" | 3586 | 3359 | 0.937 | 42 | 112 | ||
8 | A" | 1361 | 1295 | 0.951 | 42 | 113 | ||
9 | A" | 417 | 386 | 0.925 | 42 | 114 | ||
CH3SH | Methanethiol | 1 | A' | 3176 | 3000 | 0.945 | 43 | 115 |
2 | A' | 3086 | 2931 | 0.950 | 43 | 116 | ||
3 | A' | 2744 | 2597 | 0.947 | 43 | 117 | ||
4 | A' | 1513 | 1475 | 0.975 | 43 | 118 | ||
5 | A' | 1383 | 1335 | 0.965 | 43 | 119 | ||
6 | A' | 1116 | 1074 | 0.963 | 43 | 120 | ||
7 | A' | 812 | 803 | 0.989 | 43 | 121 | ||
8 | A' | 738 | 708 | 0.960 | 43 | 122 | ||
9 | A" | 3180 | 3000 | 0.943 | 43 | 123 | ||
10 | A" | 1499 | 1430 | 0.954 | 43 | 124 | ||
11 | A" | 990 | 976 | 0.986 | 43 | 125 | ||
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1164 | 1122 | 0.964 | 44 | 126 |
2 | A1 | 411 | 401 | 0.975 | 44 | 127 | ||
3 | A1 | 175 | 176 | 1.005 | 44 | 128 | ||
5 | B2 | 747 | 728 | 0.975 | 44 | 129 | ||
6 | B2 | 296 | 289 | 0.975 | 44 | 130 | ||
7 | E | 950 | 917 | 0.966 | 44 | 131 | ||
8 | E | 509 | 512 | 1.005 | 44 | 132 | ||
9 | E | 99 | 104 | 1.047 | 44 | 133 | ||
C3H4 | cyclopropene | 1 | A1 | 3345 | 3158 | 0.944 | 45 | 134 |
2 | A1 | 3097 | 2909 | 0.939 | 45 | 135 | ||
3 | A1 | 1737 | 1653 | 0.952 | 45 | 136 | ||
4 | A1 | 1547 | 1483 | 0.958 | 45 | 137 | ||
5 | A1 | 1184 | 1110 | 0.938 | 45 | 138 | ||
6 | A1 | 945 | 905 | 0.958 | 45 | 139 | ||
7 | A2 | 1036 | 996 | 0.961 | 45 | 140 | ||
8 | A2 | 867 | 820 | 0.946 | 45 | 141 | ||
9 | B1 | 3169 | 2995 | 0.945 | 45 | 142 | ||
10 | B1 | 1127 | 1088 | 0.965 | 45 | 143 | ||
11 | B1 | 605 | 569 | 0.940 | 45 | 144 | ||
12 | B2 | 3296 | 3124 | 0.948 | 45 | 145 | ||
13 | B2 | 1100 | 1043 | 0.948 | 45 | 146 | ||
14 | B2 | 1066 | 1011 | 0.948 | 45 | 147 | ||
15 | B2 | 818 | 769 | 0.941 | 45 | 148 | ||
CH3NH2 | methyl amine | 1 | A' | 3546 | 3361 | 0.948 | 46 | 149 |
2 | A' | 3107 | 2961 | 0.953 | 46 | 150 | ||
3 | A' | 3025 | 2820 | 0.932 | 46 | 151 | ||
4 | A' | 1688 | 1623 | 0.962 | 46 | 152 | ||
5 | A' | 1524 | 1473 | 0.966 | 46 | 153 | ||
6 | A' | 1478 | 1430 | 0.968 | 46 | 154 | ||
7 | A' | 1200 | 1130 | 0.942 | 46 | 155 | ||
8 | A' | 1087 | 1044 | 0.960 | 46 | 156 | ||
9 | A' | 883 | 780 | 0.884 | 46 | 157 | ||
10 | A" | 3627 | 3427 | 0.945 | 46 | 158 | ||
11 | A" | 3142 | 2985 | 0.950 | 46 | 159 | ||
12 | A" | 1543 | 1485 | 0.962 | 46 | 160 | ||
13 | A" | 1373 | 1335 | 0.972 | 46 | 161 | ||
14 | A" | 987 | 46 | 162 | ||||
15 | A" | 307 | 268 | 0.872 | 46 | 163 | ||
H2SO4 | Sulfuric acid | 1 | A | 3871 | 3563 | 0.921 | 47 | 164 |
2 | A | 1296 | 1216 | 0.938 | 47 | 165 | ||
3 | A | 1193 | 1136 | 0.952 | 47 | 166 | ||
4 | A | 892 | 831 | 0.932 | 47 | 167 | ||
5 | A | 576 | 548 | 0.951 | 47 | 168 | ||
6 | A | 459 | 422 | 0.918 | 47 | 169 | ||
7 | A | 395 | 379 | 0.957 | 47 | 170 | ||
8 | A | 257 | 224 | 0.871 | 47 | 171 | ||
9 | B | 3866 | 3567 | 0.923 | 47 | 172 | ||
10 | B | 1549 | 1452 | 0.937 | 47 | 173 | ||
11 | B | 1213 | 1157 | 0.953 | 47 | 174 | ||
12 | B | 943 | 882 | 0.935 | 47 | 175 | ||
13 | B | 587 | 558 | 0.951 | 47 | 176 | ||
14 | B | 521 | 506 | 0.971 | 47 | 177 | ||
15 | B | 343 | 288 | 0.838 | 47 | 178 |
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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 |