Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -153.893535 |
Energy at 298.15K | -153.898589 |
HF Energy | -153.451025 |
Nuclear repulsion energy | 74.862067 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3834 | 3598 | 42.06 | |||
2 | A | 3196 | 3000 | 41.35 | |||
3 | A | 3179 | 2984 | 21.69 | |||
4 | A | 3149 | 2956 | 18.62 | |||
5 | A | 3068 | 2879 | 23.66 | |||
6 | A | 1556 | 1460 | 1.88 | |||
7 | A | 1532 | 1438 | 8.81 | |||
8 | A | 1513 | 1420 | 20.28 | |||
9 | A | 1449 | 1360 | 0.24 | |||
10 | A | 1341 | 1258 | 148.24 | |||
11 | A | 1247 | 1170 | 31.71 | |||
12 | A | 1104 | 1037 | 21.63 | |||
13 | A | 1079 | 1013 | 14.81 | |||
14 | A | 964 | 904 | 8.93 | |||
15 | A | 681 | 639 | 15.07 | |||
16 | A | 421 | 395 | 12.54 | |||
17 | A | 368 | 346 | 148.29 | |||
18 | A | 194 | 182 | 4.24 |
A | B | C |
---|---|---|
1.51362 | 0.31634 | 0.27714 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.092 | 0.515 | -0.112 |
C2 | 1.226 | -0.167 | 0.012 |
O3 | -1.163 | -0.343 | 0.027 |
H4 | -0.224 | 1.521 | 0.289 |
H5 | 1.276 | -1.015 | -0.678 |
H6 | 2.037 | 0.526 | -0.227 |
H7 | 1.393 | -0.555 | 1.027 |
H8 | -1.981 | 0.171 | -0.032 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4893 | 1.3793 | 1.0906 | 2.1291 | 2.1324 | 2.1559 | 1.9218 | C2 | 1.4893 | 2.3957 | 2.2424 | 1.0944 | 1.0934 | 1.0997 | 3.2252 | O3 | 1.3793 | 2.3957 | 2.1030 | 2.6264 | 3.3259 | 2.7529 | 0.9677 | H4 | 1.0906 | 2.2424 | 2.1030 | 3.1009 | 2.5238 | 2.7330 | 2.2384 | H5 | 2.1291 | 1.0944 | 2.6264 | 3.1009 | 1.7773 | 1.7700 | 3.5260 | H6 | 2.1324 | 1.0934 | 3.3259 | 2.5238 | 1.7773 | 1.7768 | 4.0387 | H7 | 2.1559 | 1.0997 | 2.7529 | 2.7330 | 1.7700 | 1.7768 | 3.6100 | H8 | 1.9218 | 3.2252 | 0.9677 | 2.2384 | 3.5260 | 4.0387 | 3.6100 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.051 | C1 | C2 | H6 | 110.370 | |
C1 | C2 | H7 | 111.885 | C1 | O3 | H8 | 108.662 | |
C2 | C1 | O3 | 113.207 | C2 | C1 | H4 | 119.936 | |
O3 | C1 | H4 | 116.250 | H5 | C2 | H6 | 108.655 | |
H5 | C2 | H7 | 107.548 | H6 | C2 | H7 | 108.227 |