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 | -227.469551 |
Energy at 298.15K | |
HF Energy | -226.907470 |
Nuclear repulsion energy | 142.073678 |
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 | 3419 | 3286 | 0.00 | |||
2 | Σg | 2336 | 2245 | 0.00 | |||
3 | Σg | 2072 | 1991 | 0.00 | |||
4 | Σg | 598 | 575 | 0.00 | |||
5 | Σu | 3419 | 3286 | 138.40 | |||
6 | Σu | 2180 | 2095 | 1.18 | |||
7 | Σu | 1120 | 1077 | 1.18 | |||
8 | Πg | 571 | 549 | 0.00 | |||
8 | Πg | 571 | 549 | 0.00 | |||
9 | Πg | 146 | 141 | 0.00 | |||
9 | Πg | 146 | 141 | 0.00 | |||
10 | Πg | 1160i | 1115i | 0.00 | |||
10 | Πg | 1160i | 1115i | 0.00 | |||
11 | Πu | 568 | 546 | 86.87 | |||
11 | Πu | 568 | 546 | 86.87 | |||
12 | Πu | 102 | 98 | 4.23 | |||
12 | Πu | 102 | 98 | 4.23 | |||
13 | Πu | 466i | 448i | 11.52 | |||
13 | Πu | 466i | 448i | 11.52 |
B |
---|
0.04316 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.612 |
C2 | 0.000 | 0.000 | -0.612 |
C3 | 0.000 | 0.000 | 1.998 |
C4 | 0.000 | 0.000 | -1.998 |
C5 | 0.000 | 0.000 | 3.220 |
C6 | 0.000 | 0.000 | -3.220 |
H7 | 0.000 | 0.000 | 4.289 |
H8 | 0.000 | 0.000 | -4.289 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2237 | 1.3857 | 2.6094 | 2.6078 | 3.8315 | 3.6772 | 4.9010 | C2 | 1.2237 | 2.6094 | 1.3857 | 3.8315 | 2.6078 | 4.9010 | 3.6772 | C3 | 1.3857 | 2.6094 | 3.9950 | 1.2222 | 5.2172 | 2.2916 | 6.2866 | C4 | 2.6094 | 1.3857 | 3.9950 | 5.2172 | 1.2222 | 6.2866 | 2.2916 | C5 | 2.6078 | 3.8315 | 1.2222 | 5.2172 | 6.4394 | 1.0694 | 7.5088 | C6 | 3.8315 | 2.6078 | 5.2172 | 1.2222 | 6.4394 | 7.5088 | 1.0694 | H7 | 3.6772 | 4.9010 | 2.2916 | 6.2866 | 1.0694 | 7.5088 | 8.5782 | H8 | 4.9010 | 3.6772 | 6.2866 | 2.2916 | 7.5088 | 1.0694 | 8.5782 |
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 |