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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -408.691960 |
Energy at 298.15K | -408.690497 |
HF Energy | -407.146150 |
Nuclear repulsion energy | 322.234198 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2311 | 2210 | ||||
2 | A1 | 585 | 559 | ||||
3 | E | 549 | 525 | ||||
3 | E | 549 | 525 | ||||
4 | E | 106 | 102 | ||||
4 | E | 106 | 101 | ||||
5 | T1 | 315 | 301 | ||||
5 | T1 | 315 | 301 | ||||
5 | T1 | 315 | 301 | ||||
6 | T2 | 2307 | 2206 | ||||
6 | T2 | 2307 | 2206 | ||||
6 | T2 | 2307 | 2206 | ||||
7 | T2 | 1087 | 1039 | ||||
7 | T2 | 1087 | 1039 | ||||
7 | T2 | 1087 | 1039 | ||||
8 | T2 | 549 | 524 | ||||
8 | T2 | 549 | 524 | ||||
8 | T2 | 549 | 524 | ||||
9 | T2 | 141 | 135 | ||||
9 | T2 | 141 | 135 | ||||
9 | T2 | 141 | 134 |
A | B | C |
---|---|---|
0.05079 | 0.05079 | 0.05079 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
C2 | 0.857 | 0.857 | 0.857 |
C3 | -0.857 | -0.857 | 0.857 |
C4 | -0.857 | 0.857 | -0.857 |
C5 | 0.857 | -0.857 | -0.857 |
N6 | 1.528 | 1.528 | 1.528 |
N7 | -1.528 | -1.528 | 1.528 |
N8 | -1.528 | 1.528 | -1.528 |
N9 | 1.528 | -1.528 | -1.528 |
C1 | C2 | C3 | C4 | C5 | N6 | N7 | N8 | N9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4845 | 1.4845 | 1.4845 | 1.4845 | 2.6458 | 2.6458 | 2.6458 | 2.6458 | C2 | 1.4845 | 2.4241 | 2.4241 | 2.4241 | 1.1613 | 3.4383 | 3.4383 | 3.4383 | C3 | 1.4845 | 2.4241 | 2.4241 | 2.4241 | 3.4383 | 1.1613 | 3.4383 | 3.4383 | C4 | 1.4845 | 2.4241 | 2.4241 | 2.4241 | 3.4383 | 3.4383 | 1.1613 | 3.4383 | C5 | 1.4845 | 2.4241 | 2.4241 | 2.4241 | 3.4383 | 3.4383 | 3.4383 | 1.1613 | N6 | 2.6458 | 1.1613 | 3.4383 | 3.4383 | 3.4383 | 4.3205 | 4.3205 | 4.3205 | N7 | 2.6458 | 3.4383 | 1.1613 | 3.4383 | 3.4383 | 4.3205 | 4.3205 | 4.3205 | N8 | 2.6458 | 3.4383 | 3.4383 | 1.1613 | 3.4383 | 4.3205 | 4.3205 | 4.3205 | N9 | 2.6458 | 3.4383 | 3.4383 | 3.4383 | 1.1613 | 4.3205 | 4.3205 | 4.3205 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N6 | 180.000 | C1 | C3 | N7 | 180.000 | |
C1 | C4 | N8 | 180.000 | C1 | C5 | N9 | 180.000 | |
C2 | C1 | C3 | 109.471 | C2 | C1 | C4 | 109.471 | |
C2 | C1 | C5 | 109.471 | C3 | C1 | C4 | 109.471 | |
C3 | C1 | C5 | 109.471 | C4 | C1 | C5 | 109.471 |