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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -70.492521 |
Energy at 298.15K | -70.492376 |
HF Energy | -69.665771 |
Nuclear repulsion energy | 108.057005 |
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 | 1583 | 1508 | 0.00 | |||
2 | Ag | 457 | 435 | 0.00 | |||
3 | Ag | 239 | 228 | 0.00 | |||
4 | Au | 94 | 89 | 0.00 | |||
5 | B1u | 793 | 756 | 66.71 | |||
6 | B1u | 315 | 300 | 0.01 | |||
7 | B2g | 361 | 344 | 0.00 | |||
8 | B2u | 951 | 906 | 195.84 | |||
9 | B2u | 178 | 170 | 0.78 | |||
10 | B3g | 1032 | 983 | 0.00 | |||
11 | B3g | 348 | 331 | 0.00 | |||
12 | B3u | 279 | 266 | 1.24 |
A | B | C |
---|---|---|
0.05610 | 0.04545 | 0.02511 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.682 |
C2 | 0.000 | 0.000 | -0.682 |
Cl3 | 0.000 | 1.466 | 1.604 |
Cl4 | 0.000 | -1.466 | 1.604 |
Cl5 | 0.000 | -1.466 | -1.604 |
Cl6 | 0.000 | 1.466 | -1.604 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3642 | 1.7314 | 1.7314 | 2.7154 | 2.7154 | C2 | 1.3642 | 2.7154 | 2.7154 | 1.7314 | 1.7314 | Cl3 | 1.7314 | 2.7154 | 2.9314 | 4.3453 | 3.2076 | Cl4 | 1.7314 | 2.7154 | 2.9314 | 3.2076 | 4.3453 | Cl5 | 2.7154 | 1.7314 | 4.3453 | 3.2076 | 2.9314 | Cl6 | 2.7154 | 1.7314 | 3.2076 | 4.3453 | 2.9314 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 122.163 | C1 | C2 | Cl6 | 122.163 | |
C2 | C1 | Cl3 | 122.163 | C2 | C1 | Cl4 | 122.163 | |
Cl3 | C1 | Cl4 | 115.675 | Cl5 | C2 | Cl6 | 115.675 |
Electronic state