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 | -227.357840 |
Energy at 298.15K | |
HF Energy | -226.682537 |
Nuclear repulsion energy | 103.019964 |
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 | 3117 | 3117 | 0.00 | |||
2 | Ag | 1937 | 1937 | 0.00 | |||
3 | Ag | 1447 | 1447 | 0.00 | |||
4 | Ag | 1150 | 1150 | 0.00 | |||
5 | Ag | 589 | 589 | 0.00 | |||
6 | Au | 869 | 869 | 1.31 | |||
7 | Au | 136 | 136 | 40.32 | |||
8 | Bg | 1148 | 1148 | 0.00 | |||
9 | Bu | 3115 | 3115 | 82.66 | |||
10 | Bu | 1909 | 1909 | 234.07 | |||
11 | Bu | 1404 | 1404 | 12.39 | |||
12 | Bu | 354 | 354 | 58.87 |
A | B | C |
---|---|---|
1.89468 | 0.16319 | 0.15025 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.326 | 0.683 | 0.000 |
C2 | 0.326 | -0.683 | 0.000 |
H3 | -1.419 | 0.677 | 0.000 |
H4 | 1.419 | -0.677 | 0.000 |
O5 | 0.326 | 1.678 | 0.000 |
O6 | -0.326 | -1.678 | 0.000 |
C1 | C2 | H3 | H4 | O5 | O6 | |
---|---|---|---|---|---|---|
C1 | 1.5133 | 1.0931 | 2.2127 | 1.1900 | 2.3606 | C2 | 1.5133 | 2.2127 | 1.0931 | 2.3606 | 1.1900 | H3 | 1.0931 | 2.2127 | 3.1451 | 2.0121 | 2.5964 | H4 | 2.2127 | 1.0931 | 3.1451 | 2.5964 | 2.0121 | O5 | 1.1900 | 2.3606 | 2.0121 | 2.5964 | 3.4187 | O6 | 2.3606 | 1.1900 | 2.5964 | 2.0121 | 3.4187 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 115.249 | C1 | C2 | O6 | 121.212 | |
C2 | C1 | H3 | 115.249 | C2 | C1 | O5 | 121.212 | |
H3 | C1 | O5 | 123.539 | H4 | C2 | O6 | 123.539 |