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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -374.906855 |
Energy at 298.15K | -374.910951 |
HF Energy | -374.244019 |
Nuclear repulsion energy | 230.153547 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3512 | 3415 | 0.00 | |||
2 | Ag | 1823 | 1772 | 0.00 | |||
3 | Ag | 1395 | 1357 | 0.00 | |||
4 | Ag | 1231 | 1196 | 0.00 | |||
5 | Ag | 783 | 761 | 0.00 | |||
6 | Ag | 569 | 553 | 0.00 | |||
7 | Ag | 417 | 405 | 0.00 | |||
8 | Au | 656 | 638 | 326.50 | |||
9 | Au | 470 | 457 | 48.42 | |||
10 | Au | 158 | 154 | 2.11 | |||
11 | Bg | 809 | 786 | 0.00 | |||
12 | Bg | 651 | 633 | 0.00 | |||
13 | Bu | 3513 | 3416 | 147.16 | |||
14 | Bu | 1849 | 1798 | 179.25 | |||
15 | Bu | 1318 | 1282 | 751.39 | |||
16 | Bu | 1193 | 1160 | 129.80 | |||
17 | Bu | 671 | 652 | 23.66 | |||
18 | Bu | 266 | 259 | 55.66 |
A | B | C |
---|---|---|
0.18502 | 0.12560 | 0.07481 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.058 | 0.768 | 0.000 |
C2 | 0.058 | -0.768 | 0.000 |
O3 | 1.148 | 1.394 | 0.000 |
O4 | -1.148 | -1.394 | 0.000 |
O5 | -1.148 | 1.329 | 0.000 |
O6 | 1.148 | -1.329 | 0.000 |
H7 | 1.866 | 0.704 | 0.000 |
H8 | -1.866 | -0.704 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5412 | 1.3588 | 2.4219 | 1.2264 | 2.4198 | 1.9245 | 2.3316 | C2 | 1.5412 | 2.4219 | 1.3588 | 2.4198 | 1.2264 | 2.3316 | 1.9245 | O3 | 1.3588 | 2.4219 | 3.6122 | 2.2978 | 2.7232 | 0.9953 | 3.6723 | O4 | 2.4219 | 1.3588 | 3.6122 | 2.7232 | 2.2978 | 3.6723 | 0.9953 | O5 | 1.2264 | 2.4198 | 2.2978 | 2.7232 | 3.5134 | 3.0783 | 2.1560 | O6 | 2.4198 | 1.2264 | 2.7232 | 2.2978 | 3.5134 | 2.1560 | 3.0783 | H7 | 1.9245 | 2.3316 | 0.9953 | 3.6723 | 3.0783 | 2.1560 | 3.9881 | H8 | 2.3316 | 1.9245 | 3.6723 | 0.9953 | 2.1560 | 3.0783 | 3.9881 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.107 | C1 | C2 | O6 | 121.515 | |
C1 | O3 | H7 | 108.698 | C2 | C1 | O3 | 113.107 | |
C2 | C1 | O5 | 121.515 | C2 | O4 | H8 | 108.698 | |
O3 | C1 | O5 | 125.378 | O4 | C2 | O6 | 125.378 |