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 | -229.083738 |
Energy at 298.15K | |
HF Energy | -228.244783 |
Nuclear repulsion energy | 142.871872 |
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 | 3478 | 3347 | ||||
2 | Σg | 2281 | 2196 | ||||
3 | Σg | 2064 | 1986 | ||||
4 | Σg | 614 | 591 | ||||
5 | Σu | 3478 | 3347 | ||||
6 | Σu | 2172 | 2090 | ||||
7 | Σu | 1164 | 1121 | ||||
8 | Πg | 566 | 545 | ||||
8 | Πg | 565 | 544 | ||||
9 | Πg | 185 | 178 | ||||
9 | Πg | 184 | 177 | ||||
10 | Πg | 55i | 53i | ||||
10 | Πg | 56i | 54i | ||||
11 | Πu | 564 | 543 | ||||
11 | Πu | 564 | 542 | ||||
12 | Πu | 325 | 313 | ||||
12 | Πu | 325 | 313 | ||||
13 | Πu | 91 | 88 | ||||
13 | Πu | 91 | 87 |
B |
---|
0.04367 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.611 |
C2 | 0.000 | 0.000 | -0.611 |
C3 | 0.000 | 0.000 | 1.984 |
C4 | 0.000 | 0.000 | -1.984 |
C5 | 0.000 | 0.000 | 3.201 |
C6 | 0.000 | 0.000 | -3.201 |
H7 | 0.000 | 0.000 | 4.266 |
H8 | 0.000 | 0.000 | -4.266 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2219 | 1.3731 | 2.5949 | 2.5901 | 3.8120 | 3.6547 | 4.8766 | C2 | 1.2219 | 2.5949 | 1.3731 | 3.8120 | 2.5901 | 4.8766 | 3.6547 | C3 | 1.3731 | 2.5949 | 3.9680 | 1.2171 | 5.1851 | 2.2817 | 6.2497 | C4 | 2.5949 | 1.3731 | 3.9680 | 5.1851 | 1.2171 | 6.2497 | 2.2817 | C5 | 2.5901 | 3.8120 | 1.2171 | 5.1851 | 6.4022 | 1.0646 | 7.4667 | C6 | 3.8120 | 2.5901 | 5.1851 | 1.2171 | 6.4022 | 7.4667 | 1.0646 | H7 | 3.6547 | 4.8766 | 2.2817 | 6.2497 | 1.0646 | 7.4667 | 8.5313 | H8 | 4.8766 | 3.6547 | 6.2497 | 2.2817 | 7.4667 | 1.0646 | 8.5313 |
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 |