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 | -153.964133 |
Energy at 298.15K | -153.969174 |
HF Energy | -153.486446 |
Nuclear repulsion energy | 74.941375 |
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 | 3891 | 3716 | 30.69 | |||
2 | A | 3147 | 3006 | 52.43 | |||
3 | A | 3132 | 2991 | 12.20 | |||
4 | A | 3095 | 2956 | 20.66 | |||
5 | A | 3011 | 2876 | 30.61 | |||
6 | A | 1529 | 1460 | 3.54 | |||
7 | A | 1505 | 1437 | 16.98 | |||
8 | A | 1497 | 1430 | 9.33 | |||
9 | A | 1431 | 1366 | 2.61 | |||
10 | A | 1343 | 1282 | 163.44 | |||
11 | A | 1238 | 1182 | 30.54 | |||
12 | A | 1095 | 1046 | 23.47 | |||
13 | A | 1060 | 1012 | 9.53 | |||
14 | A | 953 | 910 | 8.10 | |||
15 | A | 651 | 622 | 15.34 | |||
16 | A | 421 | 402 | 15.00 | |||
17 | A | 376 | 359 | 156.12 | |||
18 | A | 187 | 178 | 4.73 |
A | B | C |
---|---|---|
1.52087 | 0.31613 | 0.27717 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.096 | 0.513 | -0.111 |
C2 | 1.228 | -0.165 | 0.012 |
O3 | -1.162 | -0.342 | 0.025 |
H4 | -0.232 | 1.522 | 0.281 |
H5 | 1.281 | -1.018 | -0.672 |
H6 | 2.039 | 0.528 | -0.231 |
H7 | 1.397 | -0.548 | 1.031 |
H8 | -1.976 | 0.162 | -0.018 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4920 | 1.3733 | 1.0919 | 2.1339 | 2.1378 | 2.1583 | 1.9150 | C2 | 1.4920 | 2.3966 | 2.2473 | 1.0956 | 1.0944 | 1.1014 | 3.2205 | O3 | 1.3733 | 2.3966 | 2.0987 | 2.6293 | 3.3269 | 2.7577 | 0.9577 | H4 | 1.0919 | 2.2473 | 2.0987 | 3.1071 | 2.5312 | 2.7390 | 2.2319 | H5 | 2.1339 | 1.0956 | 2.6293 | 3.1071 | 1.7782 | 1.7713 | 3.5251 | H6 | 2.1378 | 1.0944 | 3.3269 | 2.5312 | 1.7782 | 1.7786 | 4.0369 | H7 | 2.1583 | 1.1014 | 2.7577 | 2.7390 | 1.7713 | 1.7786 | 3.6030 | H8 | 1.9150 | 3.2205 | 0.9577 | 2.2319 | 3.5251 | 4.0369 | 3.6030 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.168 | C1 | C2 | H6 | 110.552 | |
C1 | C2 | H7 | 111.773 | C1 | O3 | H8 | 109.179 | |
C2 | C1 | O3 | 113.468 | C2 | C1 | H4 | 120.068 | |
O3 | C1 | H4 | 116.255 | H5 | C2 | H6 | 108.577 | |
H5 | C2 | H7 | 107.459 | H6 | C2 | H7 | 108.198 |