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 | -1145.377416 |
Energy at 298.15K | -1145.377937 |
HF Energy | -1144.461546 |
Nuclear repulsion energy | 324.799555 |
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 | 1807 | 1718 | 0.00 | |||
2 | Ag | 1096 | 1042 | 0.00 | |||
3 | Ag | 618 | 587 | 0.00 | |||
4 | Ag | 432 | 411 | 0.00 | |||
5 | Ag | 295 | 280 | 0.00 | |||
6 | Au | 393 | 374 | 16.02 | |||
7 | Au | 36 | 34 | 0.39 | |||
8 | Bg | 736 | 699 | 0.00 | |||
9 | Bu | 1829 | 1738 | 334.09 | |||
10 | Bu | 775 | 736 | 520.67 | |||
11 | Bu | 497 | 473 | 8.46 | |||
12 | Bu | 210 | 200 | 4.38 |
A | B | C |
---|---|---|
0.16129 | 0.04997 | 0.03815 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.174 | 0.758 | 0.000 |
C2 | 0.174 | -0.758 | 0.000 |
O3 | -1.284 | 1.204 | 0.000 |
O4 | 1.284 | -1.204 | 0.000 |
Cl5 | 1.284 | 1.745 | 0.000 |
Cl6 | -1.284 | -1.745 | 0.000 |
C1 | C2 | O3 | O4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.5557 | 1.1963 | 2.4443 | 1.7607 | 2.7383 | C2 | 1.5557 | 2.4443 | 1.1963 | 2.7383 | 1.7607 | O3 | 1.1963 | 2.4443 | 3.5201 | 2.6249 | 2.9485 | O4 | 2.4443 | 1.1963 | 3.5201 | 2.9485 | 2.6249 | Cl5 | 1.7607 | 2.7383 | 2.6249 | 2.9485 | 4.3331 | Cl6 | 2.7383 | 1.7607 | 2.9485 | 2.6249 | 4.3331 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 124.783 | C1 | C2 | Cl6 | 111.165 | |
C2 | C1 | O3 | 124.783 | C2 | C1 | Cl5 | 111.165 | |
O3 | C1 | Cl5 | 124.053 | O4 | C2 | Cl6 | 124.053 |