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 | -376.902579 |
Energy at 298.15K | -376.906378 |
HF Energy | -376.231437 |
Nuclear repulsion energy | 225.549341 |
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 | 3574 | 3442 | 0.00 | |||
2 | Ag | 1636 | 1576 | 0.00 | |||
3 | Ag | 1315 | 1267 | 0.00 | |||
4 | Ag | 1170 | 1127 | 0.00 | |||
5 | Ag | 751 | 724 | 0.00 | |||
6 | Ag | 536 | 516 | 0.00 | |||
7 | Ag | 392 | 377 | 0.00 | |||
8 | Au | 643 | 619 | 365.44 | |||
9 | Au | 431 | 415 | 79.18 | |||
10 | Au | 115 | 110 | 5.54 | |||
11 | Bg | 770 | 741 | 0.00 | |||
12 | Bg | 629 | 606 | 0.00 | |||
13 | Bu | 3573 | 3441 | 234.05 | |||
14 | Bu | 1671 | 1610 | 234.59 | |||
15 | Bu | 1234 | 1188 | 726.66 | |||
16 | Bu | 1106 | 1065 | 178.02 | |||
17 | Bu | 619 | 596 | 23.86 | |||
18 | Bu | 251 | 242 | 52.01 |
A | B | C |
---|---|---|
0.17950 | 0.11920 | 0.07163 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.055 | 0.782 | 0.000 |
C2 | 0.055 | -0.782 | 0.000 |
O3 | 1.164 | 1.427 | 0.000 |
O4 | -1.164 | -1.427 | 0.000 |
O5 | -1.164 | 1.369 | 0.000 |
O6 | 1.164 | -1.369 | 0.000 |
H7 | 1.925 | 0.791 | 0.000 |
H8 | -1.925 | -0.791 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5676 | 1.3800 | 2.4717 | 1.2549 | 2.4727 | 1.9804 | 2.4431 | C2 | 1.5676 | 2.4717 | 1.3800 | 2.4727 | 1.2549 | 2.4431 | 1.9804 | O3 | 1.3800 | 2.4717 | 3.6838 | 2.3295 | 2.7963 | 0.9916 | 3.8031 | O4 | 2.4717 | 1.3800 | 3.6838 | 2.7963 | 2.3295 | 3.8031 | 0.9916 | O5 | 1.2549 | 2.4727 | 2.3295 | 2.7963 | 3.5946 | 3.1430 | 2.2900 | O6 | 2.4727 | 1.2549 | 2.7963 | 2.3295 | 3.5946 | 2.2900 | 3.1430 | H7 | 1.9804 | 2.4431 | 0.9916 | 3.8031 | 3.1430 | 2.2900 | 4.1622 | H8 | 2.4431 | 1.9804 | 3.8031 | 0.9916 | 2.2900 | 3.1430 | 4.1622 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.828 | C1 | C2 | O6 | 121.957 | |
C1 | O3 | H7 | 112.204 | C2 | C1 | O3 | 113.828 | |
C2 | C1 | O5 | 121.957 | C2 | O4 | H8 | 112.204 | |
O3 | C1 | O5 | 124.215 | O4 | C2 | O6 | 124.215 |