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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 | ||
0.975 ± 0.041 | 41 | 200 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1490 | 1360 | 0.913 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 334 | 346 | 1.035 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1155 | 1133 | 0.981 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 154 | 158 | 1.022 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2049 | 1987 | 0.970 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1726 | 1827 | 1.058 | 6 | 6 |
N2 | Nitrogen diatomic | 1 | Σg | 2179 | 2330 | 1.069 | 7 | 7 |
P2 | Phosphorus diatomic | 1 | Σg | 707 | 775 | 1.097 | 8 | 8 |
OH | Hydroxyl radical | 1 | Σ | 3709 | 3570 | 0.963 | 9 | 9 |
BeO | beryllium oxide | 1 | Σ | 867 | 1435 | 1.655 | 10 | 10 |
HS | Mercapto radical | 1 | Σ | 2698 | 2599 | 0.964 | 11 | 11 |
SO | Sulfur monoxide | 1 | Σ | 1052 | 1138 | 1.082 | 12 | 12 |
HF | Hydrogen fluoride | 1 | Σ | 4060 | 3961 | 0.976 | 13 | 13 |
SF | Monosulfur monofluoride | 1 | Σ | 789 | 829 | 1.050 | 14 | 14 |
HCl | Hydrogen chloride | 1 | Σ | 2989 | 2886 | 0.965 | 15 | 15 |
NaCl | Sodium Chloride | 1 | Σ | 341 | 361 | 1.059 | 16 | 16 |
AlCl | Aluminum monochloride | 1 | Σ | 447 | 478 | 1.068 | 17 | 17 |
SCl | sulfur monochloride | 1 | Σ | 533 | 577 | 1.083 | 18 | 18 |
Cl2 | Chlorine diatomic | 1 | Σg | 508 | 554 | 1.092 | 19 | 19 |
BeH2 | beryllium dihydride | 2 | Σu | 2238 | 2159 | 0.965 | 20 | 20 |
3 | Πu | 725 | 698 | 0.962 | 20 | 21 | ||
SiH2 | silicon dihydride | 1 | A1 | 2066 | 1996 | 0.966 | 21 | 22 |
2 | A1 | 1031 | 999 | 0.969 | 21 | 23 | ||
3 | B2 | 2065 | 1993 | 0.965 | 21 | 24 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3420 | 3312 | 0.968 | 22 | 25 |
2 | Σ | 1994 | 2089 | 1.048 | 22 | 26 | ||
3 | Π | 697 | 712 | 1.022 | 22 | 27 | ||
CO2 | Carbon dioxide | 1 | Σg | 1242 | 1333 | 1.073 | 23 | 28 |
2 | Σu | 2297 | 2349 | 1.022 | 23 | 29 | ||
3 | Πu | 634 | 667 | 1.052 | 23 | 30 | ||
N2O | Nitrous oxide | 1 | Σ | 2147 | 2224 | 1.036 | 24 | 31 |
2 | Σ | 1218 | 1285 | 1.055 | 24 | 32 | ||
3 | Π | 543 | 589 | 1.085 | 24 | 33 | ||
SO2 | Sulfur dioxide | 1 | A1 | 932 | 1151 | 1.236 | 25 | 34 |
2 | A1 | 443 | 518 | 1.169 | 25 | 35 | ||
3 | B2 | 1113 | 1362 | 1.223 | 25 | 36 | ||
BH3 | boron trihydride | 2 | A2" | 1147 | 1148 | 1.000 | 26 | 37 |
3 | E' | 2694 | 2602 | 0.966 | 26 | 38 | ||
4 | E' | 1207 | 1197 | 0.992 | 26 | 39 | ||
C2H2 | Acetylene | 1 | Σg | 3492 | 3374 | 0.966 | 27 | 40 |
2 | Σg | 1941 | 1974 | 1.017 | 27 | 41 | ||
3 | Σu | 3399 | 3289 | 0.968 | 27 | 42 | ||
4 | Πg | 367 | 612 | 1.669 | 27 | 43 | ||
5 | Πu | 697 | 730 | 1.048 | 27 | 44 | ||
NH3 | Ammonia | 1 | A1 | 3441 | 3337 | 0.970 | 28 | 45 |
2 | A1 | 1067 | 950 | 0.890 | 28 | 46 | ||
3 | E | 3584 | 3444 | 0.961 | 28 | 47 | ||
4 | E | 1652 | 1627 | 0.985 | 28 | 48 | ||
H2CO | Formaldehyde | 1 | A1 | 2929 | 2782 | 0.950 | 29 | 49 |
2 | A1 | 1705 | 1746 | 1.024 | 29 | 50 | ||
3 | A1 | 1506 | 1500 | 0.996 | 29 | 51 | ||
4 | B1 | 1164 | 1167 | 1.002 | 29 | 52 | ||
5 | B2 | 3003 | 2843 | 0.947 | 29 | 53 | ||
6 | B2 | 1238 | 1249 | 1.009 | 29 | 54 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 829 | 888 | 1.071 | 30 | 55 |
2 | A2" | 703 | 691 | 0.983 | 30 | 56 | ||
3 | E' | 1388 | 1449 | 1.044 | 30 | 57 | ||
4 | E' | 453 | 480 | 1.060 | 30 | 58 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 653 | 690 | 1.057 | 31 | 59 |
2 | A2" | 289 | 297 | 1.027 | 31 | 60 | ||
3 | E' | 909 | 935 | 1.028 | 31 | 61 | ||
4 | E' | 242 | 263 | 1.088 | 31 | 62 | ||
CH4 | Methane | 1 | A1 | 3029 | 2917 | 0.963 | 32 | 63 |
2 | E | 1540 | 1534 | 0.996 | 32 | 64 | ||
3 | T2 | 3163 | 3019 | 0.955 | 32 | 65 | ||
4 | T2 | 1322 | 1306 | 0.988 | 32 | 66 | ||
C2H4 | Ethylene | 1 | Ag | 3162 | 3026 | 0.957 | 33 | 67 |
2 | Ag | 1655 | 1623 | 0.980 | 33 | 68 | ||
3 | Ag | 1356 | 1342 | 0.990 | 33 | 69 | ||
4 | Au | 1027 | 1023 | 0.996 | 33 | 70 | ||
5 | B1u | 3143 | 2989 | 0.951 | 33 | 71 | ||
6 | B1u | 1460 | 1444 | 0.989 | 33 | 72 | ||
7 | B2g | 934 | 940 | 1.006 | 33 | 73 | ||
8 | B2u | 3260 | 3105 | 0.952 | 33 | 74 | ||
9 | B2u | 813 | 826 | 1.016 | 33 | 75 | ||
10 | B3g | 3232 | 3086 | 0.955 | 33 | 76 | ||
11 | B3g | 1223 | 1217 | 0.995 | 33 | 77 | ||
12 | B3u | 964 | 949 | 0.985 | 33 | 78 | ||
CH3OH | Methyl alcohol | 1 | A' | 3814 | 3681 | 0.965 | 34 | 79 |
2 | A' | 3144 | 3000 | 0.954 | 34 | 80 | ||
3 | A' | 3014 | 2844 | 0.944 | 34 | 81 | ||
4 | A' | 1494 | 1477 | 0.988 | 34 | 82 | ||
5 | A' | 1459 | 1455 | 0.997 | 34 | 83 | ||
6 | A' | 1368 | 1345 | 0.983 | 34 | 84 | ||
7 | A' | 1067 | 1060 | 0.993 | 34 | 85 | ||
8 | A' | 1034 | 1033 | 1.000 | 34 | 86 | ||
9 | A" | 3083 | 2960 | 0.960 | 34 | 87 | ||
10 | A" | 1483 | 1477 | 0.996 | 34 | 88 | ||
11 | A" | 1161 | 1165 | 1.003 | 34 | 89 | ||
12 | A" | 313 | 200 | 0.639 | 34 | 90 | ||
CHONH2 | formamide | 1 | A' | 3732 | 3564 | 0.955 | 35 | 91 |
2 | A' | 3578 | 3439 | 0.961 | 35 | 92 | ||
3 | A' | 2986 | 2854 | 0.956 | 35 | 93 | ||
4 | A' | 1729 | 1754 | 1.015 | 35 | 94 | ||
5 | A' | 1612 | 1577 | 0.978 | 35 | 95 | ||
6 | A' | 1385 | 1390 | 1.004 | 35 | 96 | ||
7 | A' | 1260 | 1258 | 0.999 | 35 | 97 | ||
8 | A' | 1036 | 1046 | 1.009 | 35 | 98 | ||
9 | A' | 549 | 581 | 1.058 | 35 | 99 | ||
10 | A" | 1012 | 1021 | 1.009 | 35 | 100 | ||
11 | A" | 628 | 603 | 0.961 | 35 | 101 | ||
12 | A" | 87 | 289 | 3.316 | 35 | 102 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3642 | 3447 | 0.946 | 36 | 103 |
2 | A' | 3295 | 3102 | 0.941 | 36 | 104 | ||
3 | A' | 1458 | 1441 | 0.988 | 36 | 105 | ||
4 | A' | 1440 | 1384 | 0.961 | 36 | 106 | ||
5 | A' | 1224 | 1259 | 1.028 | 36 | 107 | ||
6 | A' | 1194 | 1159 | 0.971 | 36 | 108 | ||
7 | A' | 1122 | 1084 | 0.966 | 36 | 109 | ||
8 | A' | 1038 | 1015 | 0.977 | 36 | 110 | ||
9 | A' | 1021 | 1002 | 0.982 | 36 | 111 | ||
10 | A' | 981 | 969 | 0.988 | 36 | 112 | ||
11 | A' | 926 | 925 | 0.999 | 36 | 113 | ||
12 | A" | 813 | 906 | 1.114 | 36 | 114 | ||
13 | A" | 712 | 663 | 0.932 | 36 | 115 | ||
14 | A" | 674 | 658 | 0.976 | 36 | 116 | ||
15 | A" | 554 | 578 | 1.043 | 36 | 117 | ||
C2H6 | Ethane | 1 | A1g | 3035 | 2954 | 0.973 | 37 | 118 |
2 | A1g | 1411 | 1388 | 0.984 | 37 | 119 | ||
3 | A1g | 1015 | 995 | 0.981 | 37 | 120 | ||
4 | A1u | 314 | 289 | 0.921 | 37 | 121 | ||
5 | A2u | 3031 | 2896 | 0.955 | 37 | 122 | ||
6 | A2u | 1382 | 1379 | 0.998 | 37 | 123 | ||
7 | Eg | 3102 | 2969 | 0.957 | 37 | 124 | ||
8 | Eg | 1487 | 1468 | 0.987 | 37 | 125 | ||
9 | Eg | 1208 | 1190 | 0.985 | 37 | 126 | ||
10 | Eu | 3123 | 2985 | 0.956 | 37 | 127 | ||
11 | Eu | 1489 | 1469 | 0.987 | 37 | 128 | ||
12 | Eu | 810 | 822 | 1.014 | 37 | 129 | ||
C3H3NO | Oxazole | 1 | A' | 3312 | 3170 | 0.957 | 38 | 130 |
2 | A' | 3291 | 3144 | 0.955 | 38 | 131 | ||
3 | A' | 3277 | 3141 | 0.959 | 38 | 132 | ||
4 | A' | 1539 | 1537 | 0.999 | 38 | 133 | ||
5 | A' | 1499 | 1504 | 1.003 | 38 | 134 | ||
6 | A' | 1328 | 1324 | 0.997 | 38 | 135 | ||
7 | A' | 1247 | 1252 | 1.004 | 38 | 136 | ||
8 | A' | 1142 | 1139 | 0.997 | 38 | 137 | ||
9 | A' | 1102 | 1086 | 0.985 | 38 | 138 | ||
10 | A' | 1072 | 1078 | 1.005 | 38 | 139 | ||
11 | A' | 1042 | 1046 | 1.003 | 38 | 140 | ||
12 | A' | 893 | 899 | 1.007 | 38 | 141 | ||
13 | A' | 888 | 854 | 0.961 | 38 | 142 | ||
14 | A" | 828 | 907 | 1.096 | 38 | 143 | ||
15 | A" | 806 | 830 | 1.030 | 38 | 144 | ||
16 | A" | 722 | 750 | 1.038 | 38 | 145 | ||
17 | A" | 644 | 647 | 1.005 | 38 | 146 | ||
18 | A" | 601 | 607 | 1.010 | 38 | 147 | ||
C3H6 | Cyclopropane | 1 | A1' | 3152 | 3038 | 0.964 | 39 | 148 |
2 | A1' | 1507 | 1479 | 0.981 | 39 | 149 | ||
3 | A1' | 1206 | 1188 | 0.985 | 39 | 150 | ||
4 | A1" | 1139 | 1126 | 0.989 | 39 | 151 | ||
5 | A2' | 1053 | 1070 | 1.017 | 39 | 152 | ||
6 | A2" | 3251 | 3103 | 0.954 | 39 | 153 | ||
7 | A2" | 839 | 854 | 1.018 | 39 | 154 | ||
8 | E' | 3140 | 3025 | 0.963 | 39 | 155 | ||
9 | E' | 1455 | 1438 | 0.988 | 39 | 156 | ||
10 | E' | 1032 | 1029 | 0.997 | 39 | 157 | ||
11 | E' | 880 | 866 | 0.984 | 39 | 158 | ||
12 | E" | 3231 | 3082 | 0.954 | 39 | 159 | ||
13 | E" | 1195 | 1188 | 0.994 | 39 | 160 | ||
14 | E" | 723 | 739 | 1.023 | 39 | 161 | ||
CH2CHCH3 | Propene | 1 | A' | 3240 | 3090 | 0.954 | 40 | 162 |
2 | A' | 3155 | 3013 | 0.955 | 40 | 163 | ||
3 | A' | 3139 | 2991 | 0.953 | 40 | 164 | ||
4 | A' | 3113 | 2954 | 0.949 | 40 | 165 | ||
5 | A' | 3021 | 2871 | 0.950 | 40 | 166 | ||
6 | A' | 1681 | 1650 | 0.982 | 40 | 167 | ||
7 | A' | 1479 | 1470 | 0.994 | 40 | 168 | ||
8 | A' | 1439 | 1420 | 0.987 | 40 | 169 | ||
9 | A' | 1385 | 1378 | 0.995 | 40 | 170 | ||
10 | A' | 1307 | 1297 | 0.992 | 40 | 171 | ||
11 | A' | 1180 | 1171 | 0.993 | 40 | 172 | ||
12 | A' | 929 | 963 | 1.036 | 40 | 173 | ||
13 | A' | 927 | 920 | 0.992 | 40 | 174 | ||
14 | A' | 414 | 428 | 1.034 | 40 | 175 | ||
15 | A" | 3092 | 2954 | 0.955 | 40 | 176 | ||
16 | A" | 1462 | 1443 | 0.987 | 40 | 177 | ||
17 | A" | 1049 | 1045 | 0.996 | 40 | 178 | ||
18 | A" | 995 | 991 | 0.996 | 40 | 179 | ||
19 | A" | 915 | 912 | 0.997 | 40 | 180 | ||
20 | A" | 573 | 578 | 1.008 | 40 | 181 | ||
21 | A" | 201 | 174 | 0.864 | 40 | 182 |
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90 | ![]() |
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80 | ![]() |
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70 | ![]() |
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60 | ![]() |
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50 | ![]() |
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40 | ![]() |
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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 |