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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -314.147564 |
Energy at 298.15K | |
HF Energy | -313.581998 |
Nuclear repulsion energy | 213.248858 |
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 | 3152 | 2933 | 10.36 | |||
2 | A1 | 2478 | 2306 | 0.20 | |||
3 | A1 | 906 | 843 | 11.83 | |||
4 | A1 | 616 | 573 | 0.40 | |||
5 | A1 | 202 | 188 | 17.89 | |||
6 | A2 | 454 | 422 | 0.00 | |||
7 | E | 2469 | 2297 | 2.25 | |||
7 | E | 2469 | 2297 | 2.25 | |||
8 | E | 1401 | 1304 | 0.00 | |||
8 | E | 1401 | 1304 | 0.00 | |||
9 | E | 1068 | 994 | 29.44 | |||
9 | E | 1068 | 994 | 29.44 | |||
10 | E | 654 | 608 | 0.03 | |||
10 | E | 654 | 608 | 0.03 | |||
11 | E | 452 | 420 | 0.01 | |||
11 | E | 452 | 420 | 0.01 | |||
12 | E | 163 | 152 | 6.02 | |||
12 | E | 163 | 152 | 6.02 |
A | B | C |
---|---|---|
0.09583 | 0.09583 | 0.05070 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.533 |
H2 | 0.000 | 0.000 | 1.629 |
C3 | 0.000 | 1.399 | 0.066 |
C4 | 1.212 | -0.699 | 0.066 |
C5 | -1.212 | -0.699 | 0.066 |
N6 | 0.000 | 2.498 | -0.286 |
N7 | 2.163 | -1.249 | -0.286 |
N8 | -2.163 | -1.249 | -0.286 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0951 | 1.4751 | 1.4751 | 1.4751 | 2.6286 | 2.6286 | 2.6286 | H2 | 1.0951 | 2.0975 | 2.0975 | 2.0975 | 3.1471 | 3.1471 | 3.1471 | C3 | 1.4751 | 2.0975 | 2.4231 | 2.4231 | 1.1536 | 3.4370 | 3.4370 | C4 | 1.4751 | 2.0975 | 2.4231 | 2.4231 | 3.4370 | 1.1536 | 3.4370 | C5 | 1.4751 | 2.0975 | 2.4231 | 2.4231 | 3.4370 | 3.4370 | 1.1536 | N6 | 2.6286 | 3.1471 | 1.1536 | 3.4370 | 3.4370 | 4.3258 | 4.3258 | N7 | 2.6286 | 3.1471 | 3.4370 | 1.1536 | 3.4370 | 4.3258 | 4.3258 | N8 | 2.6286 | 3.1471 | 3.4370 | 3.4370 | 1.1536 | 4.3258 | 4.3258 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 179.290 | C1 | C4 | N7 | 179.290 | |
C1 | C5 | N8 | 179.290 | H2 | C1 | C3 | 108.483 | |
H2 | C1 | C4 | 108.483 | H2 | C1 | C5 | 108.483 | |
C3 | C1 | C4 | 110.441 | C3 | C1 | C5 | 110.441 | |
C4 | C1 | C5 | 110.441 |