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 | -1145.496931 |
Energy at 298.15K | -1145.497425 |
HF Energy | -1144.503050 |
Nuclear repulsion energy | 324.947337 |
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 | 1827 | 1762 | ||||
2 | Ag | 1096 | 1057 | ||||
3 | Ag | 621 | 599 | ||||
4 | Ag | 434 | 419 | ||||
5 | Ag | 290 | 280 | ||||
6 | Au | 389 | 375 | ||||
7 | Au | 29 | 28 | ||||
8 | Bg | 719 | 693 | ||||
9 | Bu | 1845 | 1780 | ||||
10 | Bu | 775 | 748 | ||||
11 | Bu | 500 | 483 | ||||
12 | Bu | 208 | 201 |
A | B | C |
---|---|---|
0.16367 | 0.04952 | 0.03802 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.170 | 0.761 | 0.000 |
C2 | 0.170 | -0.761 | 0.000 |
O3 | -1.276 | 1.198 | 0.000 |
O4 | 1.276 | -1.198 | 0.000 |
Cl5 | 1.276 | 1.761 | 0.000 |
Cl6 | -1.276 | -1.761 | 0.000 |
C1 | C2 | O3 | O4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.5593 | 1.1892 | 2.4350 | 1.7583 | 2.7539 | C2 | 1.5593 | 2.4350 | 1.1892 | 2.7539 | 1.7583 | O3 | 1.1892 | 2.4350 | 3.5008 | 2.6131 | 2.9596 | O4 | 2.4350 | 1.1892 | 3.5008 | 2.9596 | 2.6131 | Cl5 | 1.7583 | 2.7539 | 2.6131 | 2.9596 | 4.3498 | Cl6 | 2.7539 | 1.7583 | 2.9596 | 2.6131 | 4.3498 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 124.185 | C1 | C2 | Cl6 | 112.079 | |
C2 | C1 | O3 | 124.185 | C2 | C1 | Cl5 | 112.079 | |
O3 | C1 | Cl5 | 123.736 | O4 | C2 | Cl6 | 123.736 |