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 | ||
0.973 ± 0.033 | 45 | 213 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4433 | 4161 | 0.939 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1397 | 1360 | 0.973 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 345 | 346 | 1.004 | 3 | 3 |
NaH | sodium hydride | 1 | Σ | 1142 | 1133 | 0.992 | 4 | 4 |
Na2 | Sodium diatomic | 1 | Σg | 154 | 158 | 1.022 | 5 | 5 |
BeH | beryllium monohydride | 1 | Σ | 2063 | 1987 | 0.963 | 6 | 6 |
C2 | Carbon diatomic | 1 | Σg | 1737 | 1827 | 1.052 | 7 | 7 |
N2 | Nitrogen diatomic | 1 | Σg | 2183 | 2330 | 1.067 | 8 | 8 |
P2 | Phosphorus diatomic | 1 | Σg | 723 | 775 | 1.072 | 9 | 9 |
OH | Hydroxyl radical | 1 | Σ | 3730 | 3570 | 0.957 | 10 | 10 |
BeO | beryllium oxide | 1 | Σ | 1035 | 1435 | 1.385 | 11 | 11 |
CO | Carbon monoxide | 1 | Σ | 1998 | 2143 | 1.073 | 12 | 12 |
HS | Mercapto radical | 1 | Σ | 2705 | 2599 | 0.961 | 13 | 13 |
SO | Sulfur monoxide | 1 | Σ | 1102 | 1138 | 1.033 | 14 | 14 |
HF | Hydrogen fluoride | 1 | Σ | 4098 | 3961 | 0.967 | 15 | 15 |
F2 | Fluorine diatomic | 1 | Σg | 910 | 894 | 0.983 | 16 | 16 |
SF | Monosulfur monofluoride | 1 | Σ | 809 | 829 | 1.024 | 17 | 17 |
HCl | Hydrogen chloride | 1 | Σ | 3000 | 2886 | 0.962 | 18 | 18 |
NaCl | Sodium Chloride | 1 | Σ | 346 | 361 | 1.043 | 19 | 19 |
AlCl | Aluminum monochloride | 1 | Σ | 471 | 478 | 1.014 | 20 | 20 |
SCl | sulfur monochloride | 1 | Σ | 563 | 577 | 1.025 | 21 | 21 |
Cl2 | Chlorine diatomic | 1 | Σg | 545 | 554 | 1.017 | 22 | 22 |
BeH2 | beryllium dihydride | 2 | Σu | 2242 | 2159 | 0.963 | 23 | 23 |
3 | Πu | 711 | 698 | 0.981 | 23 | 24 | ||
SiH2 | silicon dihydride | 1 | A1 | 2071 | 1996 | 0.964 | 24 | 25 |
2 | A1 | 1022 | 999 | 0.977 | 24 | 26 | ||
3 | B2 | 2071 | 1993 | 0.962 | 24 | 27 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3428 | 3312 | 0.966 | 25 | 28 |
2 | Σ | 2010 | 2089 | 1.039 | 25 | 29 | ||
3 | Π | 705 | 712 | 1.010 | 25 | 30 | ||
H2O | Water | 1 | A1 | 3794 | 3657 | 0.964 | 26 | 31 |
2 | A1 | 1638 | 1595 | 0.974 | 26 | 32 | ||
3 | B2 | 3910 | 3756 | 0.961 | 26 | 33 | ||
CO2 | Carbon dioxide | 1 | Σg | 1263 | 1333 | 1.055 | 27 | 34 |
2 | Σu | 2323 | 2349 | 1.011 | 27 | 35 | ||
3 | Πu | 637 | 667 | 1.046 | 27 | 36 | ||
N2O | Nitrous oxide | 1 | Σ | 2149 | 2224 | 1.035 | 28 | 37 |
2 | Σ | 1220 | 1285 | 1.053 | 28 | 38 | ||
3 | Π | 563 | 589 | 1.046 | 28 | 39 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1015 | 1151 | 1.135 | 29 | 40 |
2 | A1 | 475 | 518 | 1.090 | 29 | 41 | ||
3 | B2 | 1223 | 1362 | 1.114 | 29 | 42 | ||
BH3 | boron trihydride | 2 | A2" | 1162 | 1148 | 0.988 | 30 | 43 |
3 | E' | 2707 | 2602 | 0.961 | 30 | 44 | ||
4 | E' | 1220 | 1197 | 0.981 | 30 | 45 | ||
C2H2 | Acetylene | 1 | Σg | 3503 | 3374 | 0.963 | 31 | 46 |
2 | Σg | 1955 | 1974 | 1.010 | 31 | 47 | ||
3 | Σu | 3399 | 3289 | 0.968 | 31 | 48 | ||
4 | Πg | 582 | 612 | 1.051 | 31 | 49 | ||
5 | Πu | 745 | 730 | 0.980 | 31 | 50 | ||
NH3 | Ammonia | 1 | A1 | 3460 | 3337 | 0.964 | 32 | 51 |
2 | A1 | 1062 | 950 | 0.895 | 32 | 52 | ||
3 | E | 3594 | 3444 | 0.958 | 32 | 53 | ||
4 | E | 1671 | 1627 | 0.974 | 32 | 54 | ||
H2CO | Formaldehyde | 1 | A1 | 2923 | 2782 | 0.952 | 33 | 55 |
2 | A1 | 1723 | 1746 | 1.013 | 33 | 56 | ||
3 | A1 | 1517 | 1500 | 0.989 | 33 | 57 | ||
4 | B1 | 1175 | 1167 | 0.993 | 33 | 58 | ||
5 | B2 | 2989 | 2843 | 0.951 | 33 | 59 | ||
6 | B2 | 1251 | 1249 | 0.998 | 33 | 60 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 879 | 888 | 1.011 | 34 | 61 |
2 | A2" | 685 | 691 | 1.008 | 34 | 62 | ||
3 | E' | 1455 | 1449 | 0.996 | 34 | 63 | ||
4 | E' | 471 | 480 | 1.018 | 34 | 64 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 676 | 690 | 1.021 | 35 | 65 |
2 | A2" | 295 | 297 | 1.008 | 35 | 66 | ||
3 | E' | 936 | 935 | 0.999 | 35 | 67 | ||
4 | E' | 241 | 263 | 1.093 | 35 | 68 | ||
CH4 | Methane | 1 | A1 | 3031 | 2917 | 0.962 | 36 | 69 |
2 | E | 1574 | 1534 | 0.974 | 36 | 70 | ||
3 | T2 | 3155 | 3019 | 0.957 | 36 | 71 | ||
4 | T2 | 1350 | 1306 | 0.968 | 36 | 72 | ||
C2H4 | Ethylene | 1 | Ag | 3157 | 3026 | 0.959 | 37 | 73 |
2 | Ag | 1660 | 1623 | 0.978 | 37 | 74 | ||
3 | Ag | 1364 | 1342 | 0.984 | 37 | 75 | ||
4 | Au | 1027 | 1023 | 0.996 | 37 | 76 | ||
5 | B1u | 3137 | 2989 | 0.953 | 37 | 77 | ||
6 | B1u | 1470 | 1444 | 0.982 | 37 | 78 | ||
7 | B2g | 931 | 940 | 1.010 | 37 | 79 | ||
8 | B2u | 3247 | 3105 | 0.956 | 37 | 80 | ||
9 | B2u | 816 | 826 | 1.012 | 37 | 81 | ||
10 | B3g | 3219 | 3086 | 0.959 | 37 | 82 | ||
11 | B3g | 1239 | 1217 | 0.983 | 37 | 83 | ||
12 | B3u | 962 | 949 | 0.987 | 37 | 84 | ||
CH3OH | Methyl alcohol | 1 | A' | 3827 | 3681 | 0.962 | 38 | 85 |
2 | A' | 3136 | 3000 | 0.957 | 38 | 86 | ||
3 | A' | 3013 | 2844 | 0.944 | 38 | 87 | ||
4 | A' | 1521 | 1477 | 0.971 | 38 | 88 | ||
5 | A' | 1480 | 1455 | 0.983 | 38 | 89 | ||
6 | A' | 1372 | 1345 | 0.980 | 38 | 90 | ||
7 | A' | 1077 | 1060 | 0.984 | 38 | 91 | ||
8 | A' | 1043 | 1033 | 0.990 | 38 | 92 | ||
9 | A" | 3077 | 2960 | 0.962 | 38 | 93 | ||
10 | A" | 1512 | 1477 | 0.977 | 38 | 94 | ||
11 | A" | 1172 | 1165 | 0.994 | 38 | 95 | ||
12 | A" | 290 | 200 | 0.690 | 38 | 96 | ||
CHONH2 | formamide | 1 | A' | 3734 | 3564 | 0.954 | 39 | 97 |
2 | A' | 3588 | 3439 | 0.958 | 39 | 98 | ||
3 | A' | 2977 | 2854 | 0.959 | 39 | 99 | ||
4 | A' | 1744 | 1754 | 1.006 | 39 | 100 | ||
5 | A' | 1612 | 1577 | 0.978 | 39 | 101 | ||
6 | A' | 1399 | 1390 | 0.994 | 39 | 102 | ||
7 | A' | 1263 | 1258 | 0.996 | 39 | 103 | ||
8 | A' | 1037 | 1046 | 1.008 | 39 | 104 | ||
9 | A' | 553 | 581 | 1.050 | 39 | 105 | ||
10 | A" | 1030 | 1021 | 0.992 | 39 | 106 | ||
11 | A" | 628 | 603 | 0.960 | 39 | 107 | ||
12 | A" | 69i | 289 | -4.175 | 39 | 108 | ||
C2H6 | Ethane | 1 | A1g | 3035 | 2954 | 0.973 | 40 | 109 |
2 | A1g | 1426 | 1388 | 0.973 | 40 | 110 | ||
3 | A1g | 1010 | 995 | 0.985 | 40 | 111 | ||
4 | A1u | 307 | 289 | 0.942 | 40 | 112 | ||
5 | A2u | 3035 | 2896 | 0.954 | 40 | 113 | ||
6 | A2u | 1410 | 1379 | 0.978 | 40 | 114 | ||
7 | Eg | 3099 | 2969 | 0.958 | 40 | 115 | ||
8 | Eg | 1515 | 1468 | 0.969 | 40 | 116 | ||
9 | Eg | 1225 | 1190 | 0.971 | 40 | 117 | ||
10 | Eu | 3121 | 2985 | 0.956 | 40 | 118 | ||
11 | Eu | 1516 | 1469 | 0.969 | 40 | 119 | ||
12 | Eu | 822 | 822 | 1.001 | 40 | 120 | ||
C3H3NO | Oxazole | 1 | A' | 3300 | 3170 | 0.961 | 41 | 121 |
2 | A' | 3275 | 3144 | 0.960 | 41 | 122 | ||
3 | A' | 3265 | 3141 | 0.962 | 41 | 123 | ||
4 | A' | 1540 | 1537 | 0.998 | 41 | 124 | ||
5 | A' | 1503 | 1504 | 1.000 | 41 | 125 | ||
6 | A' | 1334 | 1324 | 0.993 | 41 | 126 | ||
7 | A' | 1260 | 1252 | 0.994 | 41 | 127 | ||
8 | A' | 1156 | 1139 | 0.985 | 41 | 128 | ||
9 | A' | 1107 | 1086 | 0.981 | 41 | 129 | ||
10 | A' | 1088 | 1078 | 0.991 | 41 | 130 | ||
11 | A' | 1059 | 1046 | 0.988 | 41 | 131 | ||
12 | A' | 902 | 899 | 0.997 | 41 | 132 | ||
13 | A' | 895 | 854 | 0.954 | 41 | 133 | ||
14 | A" | 852 | 907 | 1.065 | 41 | 134 | ||
15 | A" | 825 | 830 | 1.006 | 41 | 135 | ||
16 | A" | 750 | 750 | 1.000 | 41 | 136 | ||
17 | A" | 651 | 647 | 0.994 | 41 | 137 | ||
18 | A" | 613 | 607 | 0.991 | 41 | 138 | ||
C3H6 | Cyclopropane | 1 | A1' | 3153 | 3038 | 0.963 | 42 | 139 |
2 | A1' | 1522 | 1479 | 0.972 | 42 | 140 | ||
3 | A1' | 1208 | 1188 | 0.984 | 42 | 141 | ||
4 | A1" | 1151 | 1126 | 0.978 | 42 | 142 | ||
5 | A2' | 1073 | 1070 | 0.997 | 42 | 143 | ||
6 | A2" | 3248 | 3103 | 0.955 | 42 | 144 | ||
7 | A2" | 846 | 854 | 1.009 | 42 | 145 | ||
8 | E' | 3143 | 3025 | 0.962 | 42 | 146 | ||
9 | E' | 1473 | 1438 | 0.977 | 42 | 147 | ||
10 | E' | 1043 | 1029 | 0.987 | 42 | 148 | ||
11 | E' | 886 | 866 | 0.978 | 42 | 149 | ||
12 | E" | 3228 | 3082 | 0.955 | 42 | 150 | ||
13 | E" | 1207 | 1188 | 0.984 | 42 | 151 | ||
14 | E" | 730 | 739 | 1.012 | 42 | 152 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3452 | 3332 | 0.965 | 43 | 153 |
2 | A' | 3122 | 2988 | 0.957 | 43 | 154 | ||
3 | A' | 3041 | 43 | 155 | ||||
4 | A' | 3040 | 43 | 156 | ||||
5 | A' | 2114 | 2116 | 1.001 | 43 | 157 | ||
6 | A' | 1513 | 1470 | 0.972 | 43 | 158 | ||
7 | A' | 1487 | 1446 | 0.972 | 43 | 159 | ||
8 | A' | 1413 | 1385 | 0.980 | 43 | 160 | ||
9 | A' | 1350 | 1322 | 0.979 | 43 | 161 | ||
10 | A' | 1093 | 1070 | 0.979 | 43 | 162 | ||
11 | A' | 1030 | 1008 | 0.979 | 43 | 163 | ||
12 | A' | 846 | 840 | 0.992 | 43 | 164 | ||
13 | A' | 621 | 634 | 1.021 | 43 | 165 | ||
14 | A' | 498 | 509 | 1.021 | 43 | 166 | ||
15 | A' | 187 | 197 | 1.050 | 43 | 167 | ||
16 | A" | 3128 | 2988 | 0.955 | 43 | 168 | ||
17 | A" | 3079 | 2939 | 0.955 | 43 | 169 | ||
18 | A" | 1507 | 1462 | 0.970 | 43 | 170 | ||
19 | A" | 1295 | 1261 | 0.974 | 43 | 171 | ||
20 | A" | 1112 | 1090 | 0.981 | 43 | 172 | ||
21 | A" | 785 | 782 | 0.996 | 43 | 173 | ||
22 | A" | 619 | 630 | 1.017 | 43 | 174 | ||
23 | A" | 337 | 344 | 1.020 | 43 | 175 | ||
24 | A" | 217 | 213 | 0.981 | 43 | 176 |
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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 |