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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 | ||
0.963 ± 0.029 | 42 | 231 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1424 | 1360 | 0.955 | 1 | 1 |
Li2 | Lithium diatomic | 1 | Σg | 345 | 346 | 1.004 | 2 | 2 |
NaH | sodium hydride | 1 | Σ | 1088 | 1133 | 1.042 | 3 | 3 |
Na2 | Sodium diatomic | 1 | Σg | 179 | 158 | 0.882 | 4 | 4 |
BeH | beryllium monohydride | 1 | Σ | 2085 | 1987 | 0.953 | 5 | 5 |
C2 | Carbon diatomic | 1 | Σg | 1766 | 1827 | 1.035 | 6 | 6 |
N2 | Nitrogen diatomic | 1 | Σg | 2215 | 2330 | 1.052 | 7 | 7 |
P2 | Phosphorus diatomic | 1 | Σg | 732 | 775 | 1.059 | 8 | 8 |
OH | Hydroxyl radical | 1 | Σ | 3779 | 3570 | 0.945 | 9 | 9 |
BeO | beryllium oxide | 1 | Σ | 1035 | 1435 | 1.386 | 10 | 10 |
HS | Mercapto radical | 1 | Σ | 2712 | 2599 | 0.958 | 11 | 11 |
SO | Sulfur monoxide | 1 | Σ | 1108 | 1138 | 1.027 | 12 | 12 |
HF | Hydrogen fluoride | 1 | Σ | 4183 | 3961 | 0.947 | 13 | 13 |
SF | Monosulfur monofluoride | 1 | Σ | 830 | 829 | 0.998 | 14 | 14 |
HCl | Hydrogen chloride | 1 | Σ | 3011 | 2886 | 0.958 | 15 | 15 |
NaCl | Sodium Chloride | 1 | Σ | 358 | 361 | 1.008 | 16 | 16 |
AlCl | Aluminum monochloride | 1 | Σ | 488 | 478 | 0.980 | 17 | 17 |
SCl | sulfur monochloride | 1 | Σ | 573 | 577 | 1.006 | 18 | 18 |
Cl2 | Chlorine diatomic | 1 | Σg | 555 | 554 | 0.999 | 19 | 19 |
BeH2 | beryllium dihydride | 2 | Σu | 2249 | 2159 | 0.960 | 20 | 20 |
3 | Πu | 720 | 698 | 0.970 | 20 | 21 | ||
SiH2 | silicon dihydride | 1 | A1 | 2086 | 1996 | 0.957 | 21 | 22 |
2 | A1 | 1031 | 999 | 0.969 | 21 | 23 | ||
3 | B2 | 2088 | 1993 | 0.955 | 21 | 24 | ||
HCN | Hydrogen cyanide | 1 | Σ | 3453 | 3312 | 0.959 | 22 | 25 |
2 | Σ | 2033 | 2089 | 1.028 | 22 | 26 | ||
3 | Π | 717 | 712 | 0.993 | 22 | 27 | ||
CO2 | Carbon dioxide | 1 | Σg | 1283 | 1333 | 1.039 | 23 | 28 |
2 | Σu | 2365 | 2349 | 0.993 | 23 | 29 | ||
3 | Πu | 641 | 667 | 1.041 | 23 | 30 | ||
N2O | Nitrous oxide | 1 | Σ | 2198 | 2224 | 1.012 | 24 | 31 |
2 | Σ | 1244 | 1285 | 1.033 | 24 | 32 | ||
3 | Π | 593 | 589 | 0.993 | 24 | 33 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1039 | 1151 | 1.108 | 25 | 34 |
2 | A1 | 487 | 518 | 1.063 | 25 | 35 | ||
3 | B2 | 1260 | 1362 | 1.081 | 25 | 36 | ||
BH3 | boron trihydride | 2 | A2" | 1158 | 1148 | 0.991 | 26 | 37 |
3 | E' | 2733 | 2602 | 0.952 | 26 | 38 | ||
4 | E' | 1221 | 1197 | 0.980 | 26 | 39 | ||
C2H2 | Acetylene | 1 | Σg | 3534 | 3374 | 0.955 | 27 | 40 |
2 | Σg | 1977 | 1974 | 0.999 | 27 | 41 | ||
3 | Σu | 3414 | 3289 | 0.963 | 27 | 42 | ||
4 | Πg | 577 | 612 | 1.061 | 27 | 43 | ||
5 | Πu | 750 | 730 | 0.973 | 27 | 44 | ||
NH3 | Ammonia | 1 | A1 | 3498 | 3337 | 0.954 | 28 | 45 |
2 | A1 | 1097 | 950 | 0.866 | 28 | 46 | ||
3 | E | 3624 | 3444 | 0.950 | 28 | 47 | ||
4 | E | 1692 | 1627 | 0.961 | 28 | 48 | ||
H2CO | Formaldehyde | 1 | A1 | 2941 | 2782 | 0.946 | 29 | 49 |
2 | A1 | 1756 | 1746 | 0.994 | 29 | 50 | ||
3 | A1 | 1545 | 1500 | 0.971 | 29 | 51 | ||
4 | B1 | 1203 | 1167 | 0.970 | 29 | 52 | ||
5 | B2 | 2985 | 2843 | 0.952 | 29 | 53 | ||
6 | B2 | 1277 | 1249 | 0.978 | 29 | 54 | ||
BF3 | Borane, trifluoro- | 1 | A1' | 893 | 888 | 0.994 | 30 | 55 |
2 | A2" | 699 | 691 | 0.988 | 30 | 56 | ||
3 | E' | 1485 | 1449 | 0.976 | 30 | 57 | ||
4 | E' | 482 | 480 | 0.996 | 30 | 58 | ||
AlF3 | Aluminum trifluoride | 1 | A1' | 683 | 690 | 1.010 | 31 | 59 |
2 | A2" | 300 | 297 | 0.990 | 31 | 60 | ||
3 | E' | 951 | 935 | 0.983 | 31 | 61 | ||
4 | E' | 237 | 263 | 1.111 | 31 | 62 | ||
CH4 | Methane | 1 | A1 | 3058 | 2917 | 0.954 | 32 | 63 |
2 | E | 1587 | 1534 | 0.967 | 32 | 64 | ||
3 | T2 | 3166 | 3019 | 0.953 | 32 | 65 | ||
4 | T2 | 1353 | 1306 | 0.965 | 32 | 66 | ||
C2H4 | Ethylene | 1 | Ag | 3184 | 3026 | 0.950 | 33 | 67 |
2 | Ag | 1678 | 1623 | 0.967 | 33 | 68 | ||
3 | Ag | 1378 | 1342 | 0.974 | 33 | 69 | ||
4 | Au | 1059 | 1023 | 0.966 | 33 | 70 | ||
5 | B1u | 3161 | 2989 | 0.945 | 33 | 71 | ||
6 | B1u | 1485 | 1444 | 0.972 | 33 | 72 | ||
7 | B2g | 955 | 940 | 0.984 | 33 | 73 | ||
8 | B2u | 3255 | 3105 | 0.954 | 33 | 74 | ||
9 | B2u | 825 | 826 | 1.001 | 33 | 75 | ||
10 | B3g | 3221 | 3086 | 0.958 | 33 | 76 | ||
11 | B3g | 1242 | 1217 | 0.980 | 33 | 77 | ||
12 | B3u | 982 | 949 | 0.967 | 33 | 78 | ||
CH3OH | Methyl alcohol | 1 | A' | 3873 | 3681 | 0.950 | 34 | 79 |
2 | A' | 3138 | 3000 | 0.956 | 34 | 80 | ||
3 | A' | 3030 | 2844 | 0.939 | 34 | 81 | ||
4 | A' | 1536 | 1477 | 0.962 | 34 | 82 | ||
5 | A' | 1496 | 1455 | 0.972 | 34 | 83 | ||
6 | A' | 1391 | 1345 | 0.967 | 34 | 84 | ||
7 | A' | 1098 | 1060 | 0.965 | 34 | 85 | ||
8 | A' | 1064 | 1033 | 0.971 | 34 | 86 | ||
9 | A" | 3074 | 2960 | 0.963 | 34 | 87 | ||
10 | A" | 1520 | 1477 | 0.971 | 34 | 88 | ||
11 | A" | 1185 | 1165 | 0.983 | 34 | 89 | ||
12 | A" | 309 | 200 | 0.648 | 34 | 90 | ||
CHONH2 | formamide | 1 | A' | 3765 | 3564 | 0.946 | 35 | 91 |
2 | A' | 3626 | 3439 | 0.949 | 35 | 92 | ||
3 | A' | 2986 | 2854 | 0.956 | 35 | 93 | ||
4 | A' | 1788 | 1754 | 0.981 | 35 | 94 | ||
5 | A' | 1629 | 1577 | 0.968 | 35 | 95 | ||
6 | A' | 1428 | 1390 | 0.974 | 35 | 96 | ||
7 | A' | 1281 | 1258 | 0.982 | 35 | 97 | ||
8 | A' | 1047 | 1046 | 0.998 | 35 | 98 | ||
9 | A' | 562 | 581 | 1.034 | 35 | 99 | ||
10 | A" | 1059 | 1021 | 0.964 | 35 | 100 | ||
11 | A" | 646 | 603 | 0.933 | 35 | 101 | ||
12 | A" | 89 | 289 | 3.226 | 35 | 102 | ||
CH2N4 | 1H-Tetrazole | 1 | A' | 3679 | 3447 | 0.937 | 36 | 103 |
2 | A' | 3314 | 3102 | 0.936 | 36 | 104 | ||
3 | A' | 1486 | 1441 | 0.970 | 36 | 105 | ||
4 | A' | 1460 | 1384 | 0.948 | 36 | 106 | ||
5 | A' | 1253 | 1259 | 1.005 | 36 | 107 | ||
6 | A' | 1220 | 1159 | 0.950 | 36 | 108 | ||
7 | A' | 1148 | 1084 | 0.944 | 36 | 109 | ||
8 | A' | 1057 | 1015 | 0.960 | 36 | 110 | ||
9 | A' | 1043 | 1002 | 0.960 | 36 | 111 | ||
10 | A' | 999 | 969 | 0.970 | 36 | 112 | ||
11 | A' | 950 | 925 | 0.974 | 36 | 113 | ||
12 | A" | 879 | 906 | 1.031 | 36 | 114 | ||
13 | A" | 737 | 663 | 0.900 | 36 | 115 | ||
14 | A" | 693 | 658 | 0.949 | 36 | 116 | ||
15 | A" | 603 | 578 | 0.959 | 36 | 117 | ||
C2H6 | Ethane | 1 | A1g | 3062 | 2954 | 0.965 | 37 | 118 |
2 | A1g | 1436 | 1388 | 0.966 | 37 | 119 | ||
3 | A1g | 1023 | 995 | 0.973 | 37 | 120 | ||
4 | A1u | 336 | 289 | 0.861 | 37 | 121 | ||
5 | A2u | 3062 | 2896 | 0.946 | 37 | 122 | ||
6 | A2u | 1414 | 1379 | 0.976 | 37 | 123 | ||
7 | Eg | 3108 | 2969 | 0.955 | 37 | 124 | ||
8 | Eg | 1525 | 1468 | 0.963 | 37 | 125 | ||
9 | Eg | 1233 | 1190 | 0.965 | 37 | 126 | ||
10 | Eu | 3131 | 2985 | 0.953 | 37 | 127 | ||
11 | Eu | 1525 | 1469 | 0.963 | 37 | 128 | ||
12 | Eu | 827 | 822 | 0.993 | 37 | 129 | ||
C3H6 | Cyclopropane | 1 | A1' | 3180 | 3038 | 0.955 | 38 | 130 |
2 | A1' | 1536 | 1479 | 0.963 | 38 | 131 | ||
3 | A1' | 1227 | 1188 | 0.969 | 38 | 132 | ||
4 | A1" | 1168 | 1126 | 0.964 | 38 | 133 | ||
5 | A2' | 1092 | 1070 | 0.980 | 38 | 134 | ||
6 | A2" | 3257 | 3103 | 0.953 | 38 | 135 | ||
7 | A2" | 863 | 854 | 0.989 | 38 | 136 | ||
8 | E' | 3170 | 3025 | 0.954 | 38 | 137 | ||
9 | E' | 1487 | 1438 | 0.967 | 38 | 138 | ||
10 | E' | 1062 | 1029 | 0.969 | 38 | 139 | ||
11 | E' | 901 | 866 | 0.961 | 38 | 140 | ||
12 | E" | 3237 | 3082 | 0.952 | 38 | 141 | ||
13 | E" | 1221 | 1188 | 0.973 | 38 | 142 | ||
14 | E" | 744 | 739 | 0.993 | 38 | 143 | ||
CH2CHCH3 | Propene | 1 | A' | 3237 | 3090 | 0.955 | 39 | 144 |
2 | A' | 3172 | 3013 | 0.950 | 39 | 145 | ||
3 | A' | 3157 | 2991 | 0.947 | 39 | 146 | ||
4 | A' | 3120 | 2954 | 0.947 | 39 | 147 | ||
5 | A' | 3048 | 2871 | 0.942 | 39 | 148 | ||
6 | A' | 1703 | 1650 | 0.969 | 39 | 149 | ||
7 | A' | 1512 | 1470 | 0.972 | 39 | 150 | ||
8 | A' | 1463 | 1420 | 0.970 | 39 | 151 | ||
9 | A' | 1413 | 1378 | 0.975 | 39 | 152 | ||
10 | A' | 1328 | 1297 | 0.976 | 39 | 153 | ||
11 | A' | 1198 | 1171 | 0.978 | 39 | 154 | ||
12 | A' | 947 | 963 | 1.017 | 39 | 155 | ||
13 | A' | 937 | 920 | 0.981 | 39 | 156 | ||
14 | A' | 420 | 428 | 1.020 | 39 | 157 | ||
15 | A" | 3099 | 2954 | 0.953 | 39 | 158 | ||
16 | A" | 1499 | 1443 | 0.963 | 39 | 159 | ||
17 | A" | 1078 | 1045 | 0.969 | 39 | 160 | ||
18 | A" | 1032 | 991 | 0.960 | 39 | 161 | ||
19 | A" | 947 | 912 | 0.963 | 39 | 162 | ||
20 | A" | 597 | 578 | 0.969 | 39 | 163 | ||
21 | A" | 210 | 174 | 0.829 | 39 | 164 | ||
CHCCH2CH3 | 1-Butyne | 1 | A' | 3480 | 3332 | 0.958 | 40 | 165 |
2 | A' | 3132 | 2988 | 0.954 | 40 | 166 | ||
3 | A' | 3067 | 40 | 167 | ||||
4 | A' | 3058 | 40 | 168 | ||||
5 | A' | 2141 | 2116 | 0.988 | 40 | 169 | ||
6 | A' | 1523 | 1470 | 0.965 | 40 | 170 | ||
7 | A' | 1495 | 1446 | 0.967 | 40 | 171 | ||
8 | A' | 1419 | 1385 | 0.976 | 40 | 172 | ||
9 | A' | 1361 | 1322 | 0.971 | 40 | 173 | ||
10 | A' | 1100 | 1070 | 0.973 | 40 | 174 | ||
11 | A' | 1041 | 1008 | 0.968 | 40 | 175 | ||
12 | A' | 855 | 840 | 0.983 | 40 | 176 | ||
13 | A' | 635 | 634 | 0.999 | 40 | 177 | ||
14 | A' | 510 | 509 | 0.998 | 40 | 178 | ||
15 | A' | 194 | 197 | 1.014 | 40 | 179 | ||
16 | A" | 3137 | 2988 | 0.953 | 40 | 180 | ||
17 | A" | 3082 | 2939 | 0.954 | 40 | 181 | ||
18 | A" | 1517 | 1462 | 0.964 | 40 | 182 | ||
19 | A" | 1303 | 1261 | 0.968 | 40 | 183 | ||
20 | A" | 1117 | 1090 | 0.976 | 40 | 184 | ||
21 | A" | 789 | 782 | 0.991 | 40 | 185 | ||
22 | A" | 638 | 630 | 0.987 | 40 | 186 | ||
23 | A" | 357 | 344 | 0.961 | 40 | 187 | ||
24 | A" | 231 | 213 | 0.921 | 40 | 188 | ||
CH3CHClCH3 | Propane, 2-chloro- | 1 | A' | 3146 | 3005 | 0.955 | 41 | 189 |
2 | A' | 3127 | 2955 | 0.945 | 41 | 190 | ||
3 | A' | 3104 | 2927 | 0.943 | 41 | 191 | ||
4 | A' | 3059 | 2878 | 0.941 | 41 | 192 | ||
5 | A' | 1521 | 1472 | 0.968 | 41 | 193 | ||
6 | A' | 1510 | 1454 | 0.963 | 41 | 194 | ||
7 | A' | 1423 | 1390 | 0.977 | 41 | 195 | ||
8 | A' | 1300 | 1270 | 0.977 | 41 | 196 | ||
9 | A' | 1197 | 1163 | 0.972 | 41 | 197 | ||
10 | A' | 1086 | 1065 | 0.981 | 41 | 198 | ||
11 | A' | 916 | 888 | 0.969 | 41 | 199 | ||
12 | A' | 648 | 633 | 0.977 | 41 | 200 | ||
13 | A' | 420 | 418 | 0.994 | 41 | 201 | ||
14 | A' | 336 | 336 | 1.001 | 41 | 202 | ||
15 | A' | 279 | 253 | 0.908 | 41 | 203 | ||
16 | A" | 3140 | 2997 | 0.954 | 41 | 204 | ||
17 | A" | 3117 | 2985 | 0.958 | 41 | 205 | ||
18 | A" | 3055 | 2947 | 0.965 | 41 | 206 | ||
19 | A" | 1502 | 1472 | 0.980 | 41 | 207 | ||
20 | A" | 1496 | 1454 | 0.972 | 41 | 208 | ||
21 | A" | 1411 | 1377 | 0.976 | 41 | 209 | ||
22 | A" | 1372 | 1334 | 0.972 | 41 | 210 | ||
23 | A" | 1165 | 1123 | 0.964 | 41 | 211 | ||
24 | A" | 959 | 972 | 1.014 | 41 | 212 | ||
25 | A" | 942 | 936 | 0.994 | 41 | 213 | ||
26 | A" | 322 | 317 | 0.986 | 41 | 214 | ||
27 | A" | 242 | 276 | 1.142 | 41 | 215 |
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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 |