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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 | ||
0.965 ± 0.022 | 39 | 203 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
H2 | Hydrogen diatomic | 1 | Σg | 4360 | 4161 | 0.954 | 1 | 1 |
LiH | Lithium Hydride | 1 | Σ | 1349 | 1360 | 1.008 | 2 | 2 |
Li2 | Lithium diatomic | 1 | Σg | 341 | 346 | 1.017 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 151 | 158 | 1.047 | 4 | 4 |
CH | Methylidyne | 1 | Σ | 2852 | 2733 | 0.958 | 5 | 5 |
1 | Σ | 3110 | 5 | 6 | ||||
Si2 | Silicon diatomic | 1 | Σg | 514 | 507 | 0.986 | 6 | 7 |
PH | phosphorus monohydride | 1 | Σ | 2354 | 2276 | 0.967 | 7 | 8 |
1 | Σ | 2386 | 2319 | 0.972 | 7 | 9 | ||
OH | Hydroxyl radical | 1 | Σ | 3744 | 3570 | 0.953 | 8 | 10 |
CO | Carbon monoxide | 1 | Σ | 2203 | 2143 | 0.973 | 9 | 11 |
1 | Σ | 2299 | 9 | 12 | ||||
SO | Sulfur monoxide | 1 | Σ | 1148 | 1138 | 0.991 | 10 | 13 |
1 | Σ | 1095 | 1054 | 0.963 | 10 | 14 | ||
HF | Hydrogen fluoride | 1 | Σ | 4142 | 3961 | 0.956 | 11 | 15 |
F2 | Fluorine diatomic | 1 | Σg | 963 | 894 | 0.928 | 12 | 16 |
HCl | Hydrogen chloride | 1 | Σ | 3000 | 2886 | 0.962 | 13 | 17 |
AlCl | Aluminum monochloride | 1 | Σ | 447 | 478 | 1.068 | 14 | 18 |
BeH2 | beryllium dihydride | 2 | Σu | 2236 | 2159 | 0.966 | 15 | 19 |
3 | Πu | 727 | 698 | 0.960 | 15 | 20 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3453 | 3312 | 0.959 | 16 | 21 |
2 | Σ | 2157 | 2089 | 0.968 | 16 | 22 | ||
3 | Π | 725 | 712 | 0.982 | 16 | 23 | ||
H2O | Water | 1 | A1 | 3842 | 3657 | 0.952 | 17 | 24 |
2 | A1 | 1651 | 1595 | 0.966 | 17 | 25 | ||
3 | B2 | 3957 | 3756 | 0.949 | 17 | 26 | ||
CO2 | Carbon dioxide | 1 | Σg | 1378 | 1333 | 0.967 | 18 | 27 |
2 | Σu | 2405 | 2349 | 0.977 | 18 | 28 | ||
3 | Πu | 692 | 667 | 0.964 | 18 | 29 | ||
H2S | Hydrogen sulfide | 1 | A1 | 2722 | 2615 | 0.961 | 19 | 30 |
2 | A1 | 1203 | 1183 | 0.984 | 19 | 31 | ||
3 | B2 | 2742 | 2626 | 0.958 | 19 | 32 | ||
OCS | Carbonyl sulfide | 1 | Σ | 2123 | 2062 | 0.971 | 20 | 33 |
2 | Σ | 876 | 859 | 0.981 | 20 | 34 | ||
3 | Π | 532 | 520 | 0.977 | 20 | 35 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1147 | 1151 | 1.004 | 21 | 36 |
2 | A1 | 505 | 518 | 1.026 | 21 | 37 | ||
3 | B2 | 1319 | 1362 | 1.032 | 21 | 38 | ||
C2H2 | Acetylene | 1 | Σg | 3508 | 3374 | 0.962 | 22 | 39 |
2 | Σg | 2030 | 1974 | 0.972 | 22 | 40 | ||
3 | Σu | 3409 | 3289 | 0.965 | 22 | 41 | ||
4 | Πg | 455 | 612 | 1.344 | 22 | 42 | ||
5 | Πu | 720 | 730 | 1.014 | 22 | 43 | ||
NH3 | Ammonia | 1 | A1 | 3475 | 3337 | 0.960 | 23 | 44 |
2 | A1 | 1069 | 950 | 0.888 | 23 | 45 | ||
3 | E | 3614 | 3444 | 0.953 | 23 | 46 | ||
4 | E | 1664 | 1627 | 0.978 | 23 | 47 | ||
H2CO | Formaldehyde | 1 | A1 | 2966 | 2782 | 0.938 | 24 | 48 |
2 | A1 | 1810 | 1746 | 0.965 | 24 | 49 | ||
3 | A1 | 1539 | 1500 | 0.975 | 24 | 50 | ||
4 | B1 | 1196 | 1167 | 0.976 | 24 | 51 | ||
5 | B2 | 3047 | 2843 | 0.933 | 24 | 52 | ||
6 | B2 | 1266 | 1249 | 0.987 | 24 | 53 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 856 | 888 | 1.037 | 25 | 54 |
2 | A2" | 721 | 691 | 0.958 | 25 | 55 | ||
3 | E' | 1427 | 1449 | 1.015 | 25 | 56 | ||
4 | E' | 464 | 480 | 1.033 | 25 | 57 | ||
NF3 | Nitrogen trifluoride | 1 | A1 | 1064 | 1032 | 0.970 | 26 | 58 |
2 | A1 | 666 | 647 | 0.971 | 26 | 59 | ||
3 | E | 978 | 907 | 0.928 | 26 | 60 | ||
4 | E | 506 | 492 | 0.972 | 26 | 61 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 678 | 690 | 1.017 | 27 | 62 |
2 | A2" | 298 | 297 | 0.997 | 27 | 63 | ||
3 | E' | 940 | 935 | 0.995 | 27 | 64 | ||
4 | E' | 249 | 263 | 1.057 | 27 | 65 | ||
CH4 | Methane | 1 | A1 | 3038 | 2917 | 0.960 | 28 | 66 |
2 | E | 1546 | 1534 | 0.992 | 28 | 67 | ||
3 | T2 | 3167 | 3019 | 0.953 | 28 | 68 | ||
4 | T2 | 1331 | 1306 | 0.981 | 28 | 69 | ||
CH2F2 | Methane, difluoro- | 1 | A1 | 3111 | 2948 | 0.948 | 29 | 70 |
2 | A1 | 1528 | 1508 | 0.987 | 29 | 71 | ||
3 | A1 | 1119 | 1111 | 0.993 | 29 | 72 | ||
4 | A1 | 521 | 529 | 1.015 | 29 | 73 | ||
5 | A2 | 1271 | 1262 | 0.993 | 29 | 74 | ||
6 | B1 | 3193 | 3014 | 0.944 | 29 | 75 | ||
7 | B1 | 1180 | 1178 | 0.999 | 29 | 76 | ||
8 | B2 | 1460 | 1435 | 0.983 | 29 | 77 | ||
9 | B2 | 1114 | 1090 | 0.978 | 29 | 78 | ||
CH3Cl | Methyl chloride | 1 | A1 | 3088 | 2966 | 0.960 | 30 | 79 |
2 | A1 | 1377 | 1355 | 0.984 | 30 | 80 | ||
3 | A1 | 747 | 732 | 0.980 | 30 | 81 | ||
4 | E | 3198 | 3042 | 0.951 | 30 | 82 | ||
5 | E | 1474 | 1455 | 0.987 | 30 | 83 | ||
6 | E | 1033 | 1015 | 0.983 | 30 | 84 | ||
CF2Cl2 | difluorodichloromethane | 1 | A1 | 1129 | 1101 | 0.976 | 31 | 85 |
2 | A1 | 665 | 667 | 1.003 | 31 | 86 | ||
3 | A1 | 462 | 458 | 0.992 | 31 | 87 | ||
4 | A1 | 269 | 262 | 0.974 | 31 | 88 | ||
5 | A2 | 328 | 322 | 0.983 | 31 | 89 | ||
6 | B1 | 943 | 902 | 0.956 | 31 | 90 | ||
7 | B1 | 445 | 437 | 0.982 | 31 | 91 | ||
8 | B2 | 1184 | 1159 | 0.979 | 31 | 92 | ||
9 | B2 | 443 | 446 | 1.006 | 31 | 93 | ||
C2H4 | Ethylene | 1 | Ag | 3175 | 3026 | 0.953 | 32 | 94 |
2 | Ag | 1694 | 1623 | 0.958 | 32 | 95 | ||
3 | Ag | 1377 | 1342 | 0.975 | 32 | 96 | ||
4 | Au | 1036 | 1023 | 0.987 | 32 | 97 | ||
5 | B1u | 3155 | 2989 | 0.947 | 32 | 98 | ||
6 | B1u | 1476 | 1444 | 0.978 | 32 | 99 | ||
7 | B2g | 964 | 940 | 0.975 | 32 | 100 | ||
8 | B2u | 3269 | 3105 | 0.950 | 32 | 101 | ||
9 | B2u | 826 | 826 | 1.000 | 32 | 102 | ||
10 | B3g | 3242 | 3086 | 0.952 | 32 | 103 | ||
11 | B3g | 1237 | 1217 | 0.984 | 32 | 104 | ||
12 | B3u | 981 | 949 | 0.968 | 32 | 105 | ||
CH2CF2 | Ethene, 1,1-difluoro- | 1 | A1 | 3225 | 3070 | 0.952 | 33 | 106 |
2 | A1 | 1808 | 1728 | 0.956 | 33 | 107 | ||
3 | A1 | 1417 | 1360 | 0.960 | 33 | 108 | ||
4 | A1 | 927 | 926 | 0.999 | 33 | 109 | ||
5 | A1 | 538 | 550 | 1.022 | 33 | 110 | ||
6 | A2 | 726 | 714 | 0.984 | 33 | 111 | ||
7 | B1 | 847 | 803 | 0.948 | 33 | 112 | ||
8 | B1 | 616 | 611 | 0.992 | 33 | 113 | ||
9 | B2 | 3338 | 3154 | 0.945 | 33 | 114 | ||
10 | B2 | 1328 | 1302 | 0.981 | 33 | 115 | ||
11 | B2 | 965 | 955 | 0.989 | 33 | 116 | ||
12 | B2 | 437 | 438 | 1.003 | 33 | 117 | ||
C2H6 | Ethane | 1 | A1g | 3049 | 2954 | 0.969 | 34 | 118 |
2 | A1g | 1426 | 1388 | 0.973 | 34 | 119 | ||
3 | A1g | 1024 | 995 | 0.972 | 34 | 120 | ||
4 | A1u | 316 | 289 | 0.915 | 34 | 121 | ||
5 | A2u | 3045 | 2896 | 0.951 | 34 | 122 | ||
6 | A2u | 1396 | 1379 | 0.988 | 34 | 123 | ||
7 | Eg | 3112 | 2969 | 0.954 | 34 | 124 | ||
8 | Eg | 1495 | 1468 | 0.982 | 34 | 125 | ||
9 | Eg | 1219 | 1190 | 0.976 | 34 | 126 | ||
10 | Eu | 3133 | 2985 | 0.953 | 34 | 127 | ||
11 | Eu | 1497 | 1469 | 0.981 | 34 | 128 | ||
12 | Eu | 818 | 822 | 1.005 | 34 | 129 | ||
C3H5 | Allyl radical | 1 | A1 | 3284 | 3114 | 0.948 | 35 | 130 |
2 | A1 | 3190 | 3048 | 0.956 | 35 | 131 | ||
4 | A1 | 1537 | 1488 | 0.968 | 35 | 132 | ||
5 | A1 | 1290 | 1245 | 0.965 | 35 | 133 | ||
6 | A1 | 1050 | 1066 | 1.015 | 35 | 134 | ||
7 | A1 | 430 | 427 | 0.994 | 35 | 135 | ||
9 | A2 | 574 | 549 | 0.957 | 35 | 136 | ||
10 | B1 | 1034 | 968 | 0.936 | 35 | 137 | ||
11 | B1 | 844 | 802 | 0.950 | 35 | 138 | ||
12 | B1 | 550 | 518 | 0.942 | 35 | 139 | ||
13 | B2 | 3281 | 3105 | 0.946 | 35 | 140 | ||
14 | B2 | 3172 | 3016 | 0.951 | 35 | 141 | ||
15 | B2 | 1507 | 1463 | 0.971 | 35 | 142 | ||
16 | B2 | 1419 | 1389 | 0.979 | 35 | 143 | ||
17 | B2 | 1151 | 1182 | 1.027 | 35 | 144 | ||
C3H6 | Cyclopropane | 1 | A1' | 3168 | 3038 | 0.959 | 36 | 145 |
2 | A1' | 1530 | 1479 | 0.967 | 36 | 146 | ||
3 | A1' | 1223 | 1188 | 0.971 | 36 | 147 | ||
4 | A1" | 1150 | 1126 | 0.979 | 36 | 148 | ||
5 | A2' | 1074 | 1070 | 0.996 | 36 | 149 | ||
6 | A2" | 3263 | 3103 | 0.951 | 36 | 150 | ||
7 | A2" | 849 | 854 | 1.006 | 36 | 151 | ||
8 | E' | 3155 | 3025 | 0.959 | 36 | 152 | ||
9 | E' | 1471 | 1438 | 0.978 | 36 | 153 | ||
10 | E' | 1052 | 1029 | 0.978 | 36 | 154 | ||
11 | E' | 896 | 866 | 0.967 | 36 | 155 | ||
12 | E" | 3243 | 3082 | 0.950 | 36 | 156 | ||
13 | E" | 1208 | 1188 | 0.983 | 36 | 157 | ||
14 | E" | 733 | 739 | 1.008 | 36 | 158 | ||
CH2CHCH3 | Propene | 1 | A' | 3252 | 3090 | 0.950 | 37 | 159 |
2 | A' | 3171 | 3013 | 0.950 | 37 | 160 | ||
3 | A' | 3155 | 2991 | 0.948 | 37 | 161 | ||
4 | A' | 3127 | 2954 | 0.945 | 37 | 162 | ||
5 | A' | 3037 | 2871 | 0.945 | 37 | 163 | ||
6 | A' | 1725 | 1650 | 0.957 | 37 | 164 | ||
7 | A' | 1490 | 1470 | 0.986 | 37 | 165 | ||
8 | A' | 1456 | 1420 | 0.975 | 37 | 166 | ||
9 | A' | 1403 | 1378 | 0.982 | 37 | 167 | ||
10 | A' | 1326 | 1297 | 0.978 | 37 | 168 | ||
11 | A' | 1194 | 1171 | 0.981 | 37 | 169 | ||
12 | A' | 941 | 963 | 1.023 | 37 | 170 | ||
13 | A' | 938 | 920 | 0.980 | 37 | 171 | ||
14 | A' | 422 | 428 | 1.015 | 37 | 172 | ||
15 | A" | 3104 | 2954 | 0.952 | 37 | 173 | ||
16 | A" | 1473 | 1443 | 0.980 | 37 | 174 | ||
17 | A" | 1065 | 1045 | 0.981 | 37 | 175 | ||
18 | A" | 1009 | 991 | 0.982 | 37 | 176 | ||
19 | A" | 945 | 912 | 0.965 | 37 | 177 | ||
20 | A" | 583 | 578 | 0.992 | 37 | 178 | ||
21 | A" | 200 | 174 | 0.871 | 37 | 179 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3151 | 3005 | 0.954 | 38 | 180 |
2 | A' | 3131 | 2955 | 0.944 | 38 | 181 | ||
3 | A' | 3107 | 2927 | 0.942 | 38 | 182 | ||
4 | A' | 3048 | 2878 | 0.944 | 38 | 183 | ||
5 | A' | 1501 | 1472 | 0.981 | 38 | 184 | ||
6 | A' | 1487 | 1454 | 0.978 | 38 | 185 | ||
7 | A' | 1419 | 1390 | 0.980 | 38 | 186 | ||
8 | A' | 1299 | 1270 | 0.978 | 38 | 187 | ||
9 | A' | 1192 | 1163 | 0.976 | 38 | 188 | ||
10 | A' | 1084 | 1065 | 0.983 | 38 | 189 | ||
11 | A' | 917 | 888 | 0.968 | 38 | 190 | ||
12 | A' | 647 | 633 | 0.979 | 38 | 191 | ||
13 | A' | 425 | 418 | 0.983 | 38 | 192 | ||
14 | A' | 341 | 336 | 0.986 | 38 | 193 | ||
15 | A' | 273 | 253 | 0.928 | 38 | 194 | ||
16 | A" | 3146 | 2997 | 0.953 | 38 | 195 | ||
17 | A" | 3123 | 2985 | 0.956 | 38 | 196 | ||
18 | A" | 3044 | 2947 | 0.968 | 38 | 197 | ||
19 | A" | 1480 | 1472 | 0.994 | 38 | 198 | ||
20 | A" | 1476 | 1454 | 0.985 | 38 | 199 | ||
21 | A" | 1410 | 1377 | 0.976 | 38 | 200 | ||
22 | A" | 1360 | 1334 | 0.981 | 38 | 201 | ||
23 | A" | 1166 | 1123 | 0.963 | 38 | 202 | ||
24 | A" | 958 | 972 | 1.015 | 38 | 203 | ||
25 | A" | 936 | 936 | 1.000 | 38 | 204 | ||
26 | A" | 329 | 317 | 0.963 | 38 | 205 | ||
27 | A" | 239 | 276 | 1.153 | 38 | 206 |
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0 | ![]() |
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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 |