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 | D*H | 1Σg+ |
2 | 1 | yes | D*H | 3Πu |
hartrees | |
---|---|
Energy at 0K | -75.721709 |
Energy at 298.15K | -75.718682 |
HF Energy | -75.393356 |
Nuclear repulsion energy | 15.126565 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1835 | 1757 | 0.00 |
B |
---|
1.77141 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.630 |
C2 | 0.000 | 0.000 | -0.630 |
C1 | C2 | |
---|---|---|
C1 | 1.2594 | C2 | 1.2594 |
Electronic state
hartrees | |
---|---|
Energy at 0K | -75.729791 |
Energy at 298.15K | -75.726761 |
HF Energy | -75.486701 |
Nuclear repulsion energy | 14.396540 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1642 | 1572 | 0.00 |
B |
---|
1.60455 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.662 |
C2 | 0.000 | 0.000 | -0.662 |
C1 | C2 | |
---|---|---|
C1 | 1.3233 | C2 | 1.3233 |
Electronic state