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 | -377.629985 |
Energy at 298.15K | -377.634174 |
HF Energy | -376.477668 |
Nuclear repulsion energy | 235.249168 |
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 | 3839 | 3839 | 0.00 | |||
2 | Ag | 1948 | 1948 | 0.00 | |||
3 | Ag | 1528 | 1528 | 0.00 | |||
4 | Ag | 1288 | 1288 | 0.00 | |||
5 | Ag | 866 | 866 | 0.00 | |||
6 | Ag | 586 | 586 | 0.00 | |||
7 | Ag | 424 | 424 | 0.00 | |||
8 | Au | 680 | 680 | 210.79 | |||
9 | Au | 480 | 480 | 64.32 | |||
10 | Au | 128 | 128 | 4.84 | |||
11 | Bg | 847 | 847 | 0.00 | |||
12 | Bg | 672 | 672 | 0.00 | |||
13 | Bu | 3844 | 3844 | 263.44 | |||
14 | Bu | 1958 | 1958 | 478.97 | |||
15 | Bu | 1408 | 1408 | 837.54 | |||
16 | Bu | 1259 | 1259 | 28.10 | |||
17 | Bu | 699 | 699 | 27.58 | |||
18 | Bu | 275 | 275 | 51.81 |
A | B | C |
---|---|---|
0.19568 | 0.12886 | 0.07770 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.053 | 0.768 | 0.000 |
C2 | 0.053 | -0.768 | 0.000 |
O3 | 1.118 | 1.376 | 0.000 |
O4 | -1.118 | -1.376 | 0.000 |
O5 | -1.118 | 1.309 | 0.000 |
O6 | 1.118 | -1.309 | 0.000 |
H7 | 1.785 | 0.679 | 0.000 |
H8 | -1.785 | -0.679 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5404 | 1.3189 | 2.3944 | 1.1950 | 2.3848 | 1.8402 | 2.2580 | C2 | 1.5404 | 2.3944 | 1.3189 | 2.3848 | 1.1950 | 2.2580 | 1.8402 | O3 | 1.3189 | 2.3944 | 3.5458 | 2.2373 | 2.6851 | 0.9647 | 3.5572 | O4 | 2.3944 | 1.3189 | 3.5458 | 2.6851 | 2.2373 | 3.5572 | 0.9647 | O5 | 1.1950 | 2.3848 | 2.2373 | 2.6851 | 3.4434 | 2.9712 | 2.0974 | O6 | 2.3848 | 1.1950 | 2.6851 | 2.2373 | 3.4434 | 2.0974 | 2.9712 | H7 | 1.8402 | 2.2580 | 0.9647 | 3.5572 | 2.9712 | 2.0974 | 3.8206 | H8 | 2.2580 | 1.8402 | 3.5572 | 0.9647 | 2.0974 | 2.9712 | 3.8206 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.510 | C1 | C2 | O6 | 120.820 | |
C1 | O3 | H7 | 106.344 | C2 | C1 | O3 | 113.510 | |
C2 | C1 | O5 | 120.820 | C2 | O4 | H8 | 106.344 | |
O3 | C1 | O5 | 125.669 | O4 | C2 | O6 | 125.669 |