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 | -408.467260 |
Energy at 298.15K | -408.465950 |
HF Energy | -407.149908 |
Nuclear repulsion energy | 322.848098 |
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 | 2363 | 2258 | 0.00 | |||
2 | A1 | 589 | 563 | 0.00 | |||
3 | E | 566 | 541 | 0.00 | |||
3 | E | 566 | 541 | 0.00 | |||
4 | E | 112 | 107 | 0.00 | |||
4 | E | 112 | 107 | 0.00 | |||
5 | T1 | 329 | 314 | 0.00 | |||
5 | T1 | 329 | 314 | 0.00 | |||
5 | T1 | 329 | 314 | 0.00 | |||
6 | T2 | 2359 | 2254 | 12.22 | |||
6 | T2 | 2359 | 2254 | 12.22 | |||
6 | T2 | 2359 | 2254 | 12.22 | |||
7 | T2 | 1106 | 1057 | 34.82 | |||
7 | T2 | 1106 | 1057 | 34.82 | |||
7 | T2 | 1106 | 1057 | 34.82 | |||
8 | T2 | 561 | 536 | 0.01 | |||
8 | T2 | 561 | 536 | 0.01 | |||
8 | T2 | 561 | 536 | 0.01 | |||
9 | T2 | 146 | 139 | 13.18 | |||
9 | T2 | 146 | 139 | 13.18 | |||
9 | T2 | 146 | 139 | 13.18 |
A | B | C |
---|---|---|
0.05096 | 0.05096 | 0.05096 |
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 | 1.524 | 1.524 | 1.524 |
N7 | -1.524 | -1.524 | 1.524 |
N8 | -1.524 | 1.524 | -1.524 |
N9 | 1.524 | -1.524 | -1.524 |
C1 | C2 | C3 | C4 | C5 | N6 | N7 | N8 | N9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4843 | 1.4843 | 1.4843 | 1.4843 | 2.6402 | 2.6402 | 2.6402 | 2.6402 | C2 | 1.4843 | 2.4238 | 2.4238 | 2.4238 | 1.1559 | 3.4331 | 3.4331 | 3.4331 | C3 | 1.4843 | 2.4238 | 2.4238 | 2.4238 | 3.4331 | 1.1559 | 3.4331 | 3.4331 | C4 | 1.4843 | 2.4238 | 2.4238 | 2.4238 | 3.4331 | 3.4331 | 1.1559 | 3.4331 | C5 | 1.4843 | 2.4238 | 2.4238 | 2.4238 | 3.4331 | 3.4331 | 3.4331 | 1.1559 | N6 | 2.6402 | 1.1559 | 3.4331 | 3.4331 | 3.4331 | 4.3115 | 4.3115 | 4.3115 | N7 | 2.6402 | 3.4331 | 1.1559 | 3.4331 | 3.4331 | 4.3115 | 4.3115 | 4.3115 | N8 | 2.6402 | 3.4331 | 3.4331 | 1.1559 | 3.4331 | 4.3115 | 4.3115 | 4.3115 | N9 | 2.6402 | 3.4331 | 3.4331 | 3.4331 | 1.1559 | 4.3115 | 4.3115 | 4.3115 |
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 |