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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -153.965122 |
Energy at 298.15K | |
HF Energy | -153.484845 |
Nuclear repulsion energy | 74.770897 |
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 | 3891 | ||||
2 | A' | 3209 | 3209 | ||||
3 | A' | 3043 | 3043 | ||||
4 | A' | 1544 | 1544 | ||||
5 | A' | 1517 | 1517 | ||||
6 | A' | 1464 | 1464 | ||||
7 | A' | 1268 | 1268 | ||||
8 | A' | 1087 | 1087 | ||||
9 | A' | 1026 | 1026 | ||||
10 | A' | 631 | 631 | ||||
11 | A' | 383 | 383 | ||||
12 | A" | 3326 | 3326 | ||||
13 | A" | 3091 | 3091 | ||||
14 | A" | 1320 | 1320 | ||||
15 | A" | 1197 | 1197 | ||||
16 | A" | 824 | 824 | ||||
17 | A" | 268 | 268 | ||||
18 | A" | 65i | 65i |
A | B | C |
---|---|---|
1.25220 | 0.32950 | 0.29085 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.111 | -0.365 | 0.000 |
C2 | 0.000 | 0.540 | 0.000 |
C3 | 1.260 | -0.258 | 0.000 |
H4 | -1.899 | 0.184 | 0.000 |
H5 | -0.027 | 1.183 | 0.889 |
H6 | -0.027 | 1.183 | -0.889 |
H7 | 1.642 | -0.661 | -0.928 |
H8 | 1.642 | -0.661 | 0.928 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.4333 | 2.3734 | 0.9604 | 2.0896 | 2.0896 | 2.9211 | 2.9211 | C2 | 1.4333 | 1.4907 | 1.9317 | 1.0982 | 1.0982 | 2.2362 | 2.2362 | C3 | 2.3734 | 1.4907 | 3.1891 | 2.1264 | 2.1264 | 1.0822 | 1.0822 | H4 | 0.9604 | 1.9317 | 3.1891 | 2.3008 | 2.3008 | 3.7572 | 3.7572 | H5 | 2.0896 | 1.0982 | 2.1264 | 2.3008 | 1.7787 | 3.0808 | 2.4876 | H6 | 2.0896 | 1.0982 | 2.1264 | 2.3008 | 1.7787 | 2.4876 | 3.0808 | H7 | 2.9211 | 2.2362 | 1.0822 | 3.7572 | 3.0808 | 2.4876 | 1.8568 | H8 | 2.9211 | 2.2362 | 1.0822 | 3.7572 | 2.4876 | 3.0808 | 1.8568 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 108.510 | O1 | C2 | H5 | 110.569 | |
O1 | C2 | H6 | 110.569 | C2 | O1 | H4 | 105.913 | |
C2 | C3 | H7 | 119.882 | C2 | C3 | H8 | 119.882 | |
C3 | C2 | H5 | 109.508 | C3 | C2 | H6 | 109.508 | |
H5 | C2 | H6 | 108.164 | H7 | C3 | H8 | 118.163 |