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 | -1913.832575 |
Energy at 298.15K | -1913.832438 |
HF Energy | -1913.465758 |
Nuclear repulsion energy | 473.176439 |
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 | 1650 | 1579 | 0.00 | |||
2 | Ag | 404 | 387 | 0.00 | |||
3 | Ag | 228 | 218 | 0.00 | |||
4 | Au | 96 | 92 | 0.00 | |||
5 | B1u | 717 | 686 | 47.02 | |||
6 | B1u | 298 | 285 | 0.01 | |||
7 | B2g | 562 | 537 | 0.00 | |||
8 | B2u | 840 | 804 | 136.34 | |||
9 | B2u | 173 | 166 | 1.32 | |||
10 | B3g | 941 | 901 | 0.00 | |||
11 | B3g | 336 | 321 | 0.00 | |||
12 | B3u | 288 | 276 | 0.23 |
A | B | C |
---|---|---|
0.05260 | 0.04278 | 0.02359 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.673 |
C2 | 0.000 | 0.000 | -0.673 |
Cl3 | 0.000 | 1.514 | 1.655 |
Cl4 | 0.000 | -1.514 | 1.655 |
Cl5 | 0.000 | -1.514 | -1.655 |
Cl6 | 0.000 | 1.514 | -1.655 |
C1 | C2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3465 | 1.8042 | 1.8042 | 2.7771 | 2.7771 | C2 | 1.3465 | 2.7771 | 2.7771 | 1.8042 | 1.8042 | Cl3 | 1.8042 | 2.7771 | 3.0275 | 4.4858 | 3.3101 | Cl4 | 1.8042 | 2.7771 | 3.0275 | 3.3101 | 4.4858 | Cl5 | 2.7771 | 1.8042 | 4.4858 | 3.3101 | 3.0275 | Cl6 | 2.7771 | 1.8042 | 3.3101 | 4.4858 | 3.0275 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 122.967 | C1 | C2 | Cl6 | 122.967 | |
C2 | C1 | Cl3 | 122.967 | C2 | C1 | Cl4 | 122.967 | |
Cl3 | C1 | Cl4 | 114.066 | Cl5 | C2 | Cl6 | 114.066 |
Electronic state