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 | -408.534225 |
Energy at 298.15K | -408.532728 |
HF Energy | -407.144914 |
Nuclear repulsion energy | 321.856982 |
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 | 2301 | 2216 | ||||
2 | E | 105 | 101 | ||||
3 | E | 105 | 101 | ||||
3 | T1 | 311 | 300 | ||||
4 | T1 | 311 | 299 | ||||
4 | T1 | 311 | 299 | ||||
5 | T2 | 2297 | 2212 | ||||
5 | T2 | 2297 | 2212 | ||||
5 | T2 | 2297 | 2212 | ||||
6 | T2 | 1082 | 1042 | ||||
6 | T2 | 1082 | 1042 | ||||
6 | T2 | 1082 | 1042 | ||||
7 | T2 | 583 | 561 | ||||
7 | T2 | 547 | 526 | ||||
7 | T2 | 547 | 526 | ||||
8 | T2 | 547 | 526 | ||||
8 | T2 | 546 | 526 | ||||
8 | T2 | 546 | 526 | ||||
9 | T2 | 140 | 135 | ||||
9 | T2 | 140 | 135 | ||||
9 | T2 | 139 | 134 |
A | B | C |
---|---|---|
0.05067 | 0.05067 | 0.05067 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
C2 | 0.858 | 0.858 | 0.858 |
C3 | -0.858 | -0.858 | 0.858 |
C4 | -0.858 | 0.858 | -0.858 |
C5 | 0.858 | -0.858 | -0.858 |
N6 | 1.529 | 1.529 | 1.529 |
N7 | -1.529 | -1.529 | 1.529 |
N8 | -1.529 | 1.529 | -1.529 |
N9 | 1.529 | -1.529 | -1.529 |
C1 | C2 | C3 | C4 | C5 | N6 | N7 | N8 | N9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4860 | 1.4860 | 1.4860 | 1.4860 | 2.6489 | 2.6489 | 2.6489 | 2.6489 | C2 | 1.4860 | 2.4267 | 2.4267 | 2.4267 | 1.1629 | 3.4423 | 3.4423 | 3.4423 | C3 | 1.4860 | 2.4267 | 2.4267 | 2.4267 | 3.4423 | 1.1629 | 3.4423 | 3.4423 | C4 | 1.4860 | 2.4267 | 2.4267 | 2.4267 | 3.4423 | 3.4423 | 1.1629 | 3.4423 | C5 | 1.4860 | 2.4267 | 2.4267 | 2.4267 | 3.4423 | 3.4423 | 3.4423 | 1.1629 | N6 | 2.6489 | 1.1629 | 3.4423 | 3.4423 | 3.4423 | 4.3257 | 4.3257 | 4.3257 | N7 | 2.6489 | 3.4423 | 1.1629 | 3.4423 | 3.4423 | 4.3257 | 4.3257 | 4.3257 | N8 | 2.6489 | 3.4423 | 3.4423 | 1.1629 | 3.4423 | 4.3257 | 4.3257 | 4.3257 | N9 | 2.6489 | 3.4423 | 3.4423 | 3.4423 | 1.1629 | 4.3257 | 4.3257 | 4.3257 |
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 |