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 | -154.096534 |
Energy at 298.15K | -154.101523 |
HF Energy | -153.514251 |
Nuclear repulsion energy | 74.863029 |
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 | 3853 | 3684 | ||||
2 | A | 3151 | 3012 | ||||
3 | A | 3131 | 2994 | ||||
4 | A | 3087 | 2951 | ||||
5 | A | 2998 | 2866 | ||||
6 | A | 1507 | 1441 | ||||
7 | A | 1477 | 1412 | ||||
8 | A | 1471 | 1406 | ||||
9 | A | 1413 | 1351 | ||||
10 | A | 1300 | 1243 | ||||
11 | A | 1216 | 1163 | ||||
12 | A | 1073 | 1026 | ||||
13 | A | 1049 | 1003 | ||||
14 | A | 936 | 894 | ||||
15 | A | 645 | 616 | ||||
16 | A | 416 | 398 | ||||
17 | A | 345 | 330 | ||||
18 | A | 184 | 176 |
A | B | C |
---|---|---|
1.52374 | 0.31502 | 0.27634 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.091 | 0.511 | -0.111 |
C2 | 1.228 | -0.166 | 0.014 |
O3 | -1.168 | -0.343 | 0.022 |
H4 | -0.228 | 1.518 | 0.275 |
H5 | 1.284 | -1.019 | -0.668 |
H6 | 2.032 | 0.530 | -0.234 |
H7 | 1.402 | -0.541 | 1.032 |
H8 | -1.973 | 0.186 | 0.001 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4880 | 1.3810 | 1.0874 | 2.1308 | 2.1267 | 2.1547 | 1.9129 | C2 | 1.4880 | 2.4028 | 2.2418 | 1.0929 | 1.0917 | 1.0993 | 3.2203 | O3 | 1.3810 | 2.4028 | 2.1003 | 2.6352 | 3.3269 | 2.7684 | 0.9631 | H4 | 1.0874 | 2.2418 | 2.1003 | 3.1003 | 2.5188 | 2.7329 | 2.2124 | H5 | 2.1308 | 1.0929 | 2.6352 | 3.1003 | 1.7739 | 1.7698 | 3.5359 | H6 | 2.1267 | 1.0917 | 3.3269 | 2.5188 | 1.7739 | 1.7741 | 4.0264 | H7 | 2.1547 | 1.0993 | 2.7684 | 2.7329 | 1.7698 | 1.7741 | 3.6030 | H8 | 1.9129 | 3.2203 | 0.9631 | 2.2124 | 3.5359 | 4.0264 | 3.6030 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.361 | C1 | C2 | H6 | 110.098 | |
C1 | C2 | H7 | 111.898 | C1 | O3 | H8 | 108.055 | |
C2 | C1 | O3 | 113.699 | C2 | C1 | H4 | 120.221 | |
O3 | C1 | H4 | 116.104 | H5 | C2 | H6 | 108.579 | |
H5 | C2 | H7 | 107.665 | H6 | C2 | H7 | 108.135 |