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 | -1131.884868 |
Energy at 298.15K | -1131.884852 |
HF Energy | -1131.596019 |
Nuclear repulsion energy | 311.526142 |
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 | 1788 | 1559 | 0.00 | |||
2 | Ag | 1092 | 952 | 0.00 | |||
3 | Ag | 618 | 539 | 0.00 | |||
4 | Ag | 414 | 361 | 0.00 | |||
5 | Ag | 263 | 230 | 0.00 | |||
6 | Au | 346 | 302 | 15.38 | |||
7 | Au | 44 | 39 | 1.29 | |||
8 | Bg | 655 | 571 | 0.00 | |||
9 | Bu | 1790 | 1561 | 142.04 | |||
10 | Bu | 786 | 685 | 402.83 | |||
11 | Bu | 471 | 411 | 13.89 | |||
12 | Bu | 163 | 143 | 4.72 |
A | B | C |
---|---|---|
0.14726 | 0.04623 | 0.03519 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.199 | 0.777 | 0.000 |
C2 | 0.199 | -0.777 | 0.000 |
O3 | -1.346 | 1.249 | 0.000 |
O4 | 1.346 | -1.249 | 0.000 |
Cl5 | 1.346 | 1.810 | 0.000 |
Cl6 | -1.346 | -1.810 | 0.000 |
C1 | C2 | O3 | O4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.6047 | 1.2403 | 2.5482 | 1.8584 | 2.8298 | C2 | 1.6047 | 2.5482 | 1.2403 | 2.8298 | 1.8584 | O3 | 1.2403 | 2.5482 | 3.6726 | 2.7502 | 3.0585 | O4 | 2.5482 | 1.2403 | 3.6726 | 3.0585 | 2.7502 | Cl5 | 1.8584 | 2.8298 | 2.7502 | 3.0585 | 4.5108 | Cl6 | 2.8298 | 1.8584 | 3.0585 | 2.7502 | 4.5108 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 126.716 | C1 | C2 | Cl6 | 109.379 | |
C2 | C1 | O3 | 126.716 | C2 | C1 | Cl5 | 109.379 | |
O3 | C1 | Cl5 | 123.905 | O4 | C2 | Cl6 | 123.905 |