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 | -1145.329339 |
Energy at 298.15K | |
HF Energy | -1144.403427 |
Nuclear repulsion energy | 325.982807 |
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 | 1768 | 1661 | 0.00 | |||
2 | Ag | 1119 | 1051 | 0.00 | |||
3 | Ag | 628 | 589 | 0.00 | |||
4 | Ag | 440 | 413 | 0.00 | |||
5 | Ag | 297 | 279 | 0.00 | |||
6 | Au | 388 | 365 | 16.05 | |||
7 | Au | 15i | 14i | 1.07 | |||
8 | Bg | 709 | 666 | 0.00 | |||
9 | Bu | 1794 | 1685 | 350.25 | |||
10 | Bu | 798 | 750 | 510.68 | |||
11 | Bu | 508 | 477 | 6.64 | |||
12 | Bu | 212 | 199 | 4.82 |
A | B | C |
---|---|---|
0.16311 | 0.05023 | 0.03840 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.158 | 0.758 | 0.000 |
C2 | 0.158 | -0.758 | 0.000 |
O3 | -1.276 | 1.205 | 0.000 |
O4 | 1.276 | -1.205 | 0.000 |
Cl5 | 1.276 | 1.742 | 0.000 |
Cl6 | -1.276 | -1.742 | 0.000 |
C1 | C2 | O3 | O4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.5480 | 1.2044 | 2.4306 | 1.7392 | 2.7382 | C2 | 1.5480 | 2.4306 | 1.2044 | 2.7382 | 1.7392 | O3 | 1.2044 | 2.4306 | 3.5100 | 2.6083 | 2.9463 | O4 | 2.4306 | 1.2044 | 3.5100 | 2.9463 | 2.6083 | Cl5 | 1.7392 | 2.7382 | 2.6083 | 2.9463 | 4.3183 | Cl6 | 2.7382 | 1.7392 | 2.9463 | 2.6083 | 4.3183 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 123.554 | C1 | C2 | Cl6 | 112.685 | |
C2 | C1 | O3 | 123.554 | C2 | C1 | Cl5 | 112.685 | |
O3 | C1 | Cl5 | 123.761 | O4 | C2 | Cl6 | 123.761 |