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 | -229.022448 |
Energy at 298.15K | |
HF Energy | -228.188193 |
Nuclear repulsion energy | 141.035122 |
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 | 3438 | 3309 | ||||
2 | Σg | 2251 | 2167 | ||||
3 | Σg | 2026 | 1951 | ||||
4 | Σg | 610 | 587 | ||||
5 | Σu | 3439 | 3310 | ||||
6 | Σu | 2139 | 2059 | ||||
7 | Σu | 1159 | 1115 | ||||
8 | Πg | 508 | 489 | ||||
8 | Πg | 508 | 489 | ||||
9 | Πg | 324i | 312i | ||||
9 | Πg | 324i | 312i | ||||
10 | Πg | 1611i | 1550i | ||||
10 | Πg | 1611i | 1550i | ||||
11 | Πu | 519 | 500 | ||||
11 | Πu | 519 | 500 | ||||
12 | Πu | 5 | 5 | ||||
12 | Πu | 5 | 4 | ||||
13 | Πu | 593i | 571i | ||||
13 | Πu | 593i | 571i |
B |
---|
0.04258 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.620 |
C2 | 0.000 | 0.000 | -0.620 |
C3 | 0.000 | 0.000 | 2.007 |
C4 | 0.000 | 0.000 | -2.007 |
C5 | 0.000 | 0.000 | 3.243 |
C6 | 0.000 | 0.000 | -3.243 |
H7 | 0.000 | 0.000 | 4.321 |
H8 | 0.000 | 0.000 | -4.321 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.2403 | 1.3868 | 2.6270 | 2.6228 | 3.8630 | 3.7005 | 4.9408 | C2 | 1.2403 | 2.6270 | 1.3868 | 3.8630 | 2.6228 | 4.9408 | 3.7005 | C3 | 1.3868 | 2.6270 | 4.0138 | 1.2360 | 5.2498 | 2.3137 | 6.3275 | C4 | 2.6270 | 1.3868 | 4.0138 | 5.2498 | 1.2360 | 6.3275 | 2.3137 | C5 | 2.6228 | 3.8630 | 1.2360 | 5.2498 | 6.4858 | 1.0777 | 7.5635 | C6 | 3.8630 | 2.6228 | 5.2498 | 1.2360 | 6.4858 | 7.5635 | 1.0777 | H7 | 3.7005 | 4.9408 | 2.3137 | 6.3275 | 1.0777 | 7.5635 | 8.6413 | H8 | 4.9408 | 3.7005 | 6.3275 | 2.3137 | 7.5635 | 1.0777 | 8.6413 |
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 |