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 |
hartrees | |
---|---|
Energy at 0K | -229.280772 |
Energy at 298.15K | |
HF Energy | -229.086894 |
Nuclear repulsion energy | 142.478158 |
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 | 3505 | 3505 | 0.00 | |||
2 | Σg | 2293 | 2293 | 0.00 | |||
3 | Σg | 2056 | 2056 | 0.00 | |||
4 | Σg | 628 | 628 | 0.00 | |||
5 | Σu | 3505 | 3505 | 201.88 | |||
6 | Σu | 2182 | 2182 | 0.06 | |||
7 | Σu | 1190 | 1190 | 2.63 | |||
8 | Πg | 609 | 609 | 0.00 | |||
8 | Πg | 609 | 609 | 0.00 | |||
9 | Πg | 248 | 248 | 0.00 | |||
9 | Πg | 248 | 248 | 0.00 | |||
10 | Πg | 886i | 886i | 0.00 | |||
10 | Πg | 886i | 886i | 0.00 | |||
11 | Πu | 601 | 601 | 129.58 | |||
11 | Πu | 601 | 601 | 129.58 | |||
12 | Πu | 340 | 340 | 6.84 | |||
12 | Πu | 340 | 340 | 6.84 | |||
13 | Πu | 102 | 102 | 3.83 | |||
13 | Πu | 102 | 102 | 3.83 |
B |
---|
0.04348 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.616 |
C2 | 0.000 | 0.000 | -0.616 |
C3 | 0.000 | 0.000 | 1.984 |
C4 | 0.000 | 0.000 | -1.984 |
C5 | 0.000 | 0.000 | 3.210 |
C6 | 0.000 | 0.000 | -3.210 |
H7 | 0.000 | 0.000 | 4.275 |
H8 | 0.000 | 0.000 | -4.275 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2324 | 1.3674 | 2.5998 | 2.5940 | 3.8265 | 3.6591 | 4.8915 | C2 | 1.2324 | 2.5998 | 1.3674 | 3.8265 | 2.5940 | 4.8915 | 3.6591 | C3 | 1.3674 | 2.5998 | 3.9672 | 1.2267 | 5.1939 | 2.2917 | 6.2589 | C4 | 2.5998 | 1.3674 | 3.9672 | 5.1939 | 1.2267 | 6.2589 | 2.2917 | C5 | 2.5940 | 3.8265 | 1.2267 | 5.1939 | 6.4205 | 1.0651 | 7.4856 | C6 | 3.8265 | 2.5940 | 5.1939 | 1.2267 | 6.4205 | 7.4856 | 1.0651 | H7 | 3.6591 | 4.8915 | 2.2917 | 6.2589 | 1.0651 | 7.4856 | 8.5507 | H8 | 4.8915 | 3.6591 | 6.2589 | 2.2917 | 7.4856 | 1.0651 | 8.5507 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 180.000 | C1 | C3 | C5 | 180.000 | |
C2 | C1 | C3 | 180.000 | C2 | C4 | C6 | 180.000 | |
C3 | C5 | H7 | 180.000 | C4 | C6 | H8 | 180.000 |