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 | -378.011905 |
Energy at 298.15K | |
HF Energy | -377.681332 |
Nuclear repulsion energy | 233.535438 |
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 | 3679 | 3679 | 0.00 | |||
2 | Ag | 1848 | 1848 | 0.00 | |||
3 | Ag | 1479 | 1479 | 0.00 | |||
4 | Ag | 1245 | 1245 | 0.00 | |||
5 | Ag | 836 | 836 | 0.00 | |||
6 | Ag | 570 | 570 | 0.00 | |||
7 | Ag | 413 | 413 | 0.00 | |||
8 | Au | 718 | 718 | 211.96 | |||
9 | Au | 455 | 455 | 57.01 | |||
10 | Au | 131 | 131 | 5.64 | |||
11 | Bg | 791 | 791 | 0.00 | |||
12 | Bg | 705 | 705 | 0.00 | |||
13 | Bu | 3683 | 3683 | 246.05 | |||
14 | Bu | 1868 | 1868 | 357.31 | |||
15 | Bu | 1359 | 1359 | 846.40 | |||
16 | Bu | 1228 | 1228 | 8.47 | |||
17 | Bu | 669 | 669 | 22.23 | |||
18 | Bu | 271 | 271 | 54.51 |
A | B | C |
---|---|---|
0.19145 | 0.12827 | 0.07681 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.051 | 0.767 | 0.000 |
C2 | 0.051 | -0.767 | 0.000 |
O3 | 1.130 | 1.371 | 0.000 |
O4 | -1.130 | -1.371 | 0.000 |
O5 | -1.130 | 1.323 | 0.000 |
O6 | 1.130 | -1.323 | 0.000 |
H7 | 1.803 | 0.664 | 0.000 |
H8 | -1.803 | -0.664 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5371 | 1.3271 | 2.3948 | 1.2135 | 2.4009 | 1.8571 | 2.2613 | C2 | 1.5371 | 2.3948 | 1.3271 | 2.4009 | 1.2135 | 2.2613 | 1.8571 | O3 | 1.3271 | 2.3948 | 3.5538 | 2.2603 | 2.6947 | 0.9766 | 3.5696 | O4 | 2.3948 | 1.3271 | 3.5538 | 2.6947 | 2.2603 | 3.5696 | 0.9766 | O5 | 1.2135 | 2.4009 | 2.2603 | 2.6947 | 3.4801 | 3.0059 | 2.0978 | O6 | 2.4009 | 1.2135 | 2.6947 | 2.2603 | 3.4801 | 2.0978 | 3.0059 | H7 | 1.8571 | 2.2613 | 0.9766 | 3.5696 | 3.0059 | 2.0978 | 3.8421 | H8 | 2.2613 | 1.8571 | 3.5696 | 0.9766 | 2.0978 | 3.0059 | 3.8421 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.260 | C1 | C2 | O6 | 121.136 | |
C1 | O3 | H7 | 106.455 | C2 | C1 | O3 | 113.260 | |
C2 | C1 | O5 | 121.136 | C2 | O4 | H8 | 106.455 | |
O3 | C1 | O5 | 125.604 | O4 | C2 | O6 | 125.604 |