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 | -314.152214 |
Energy at 298.15K | |
HF Energy | -313.581771 |
Nuclear repulsion energy | 213.160120 |
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 | 3151 | 2966 | 10.48 | |||
2 | A1 | 2471 | 2326 | 0.20 | |||
3 | A1 | 905 | 852 | 12.00 | |||
4 | A1 | 615 | 579 | 0.38 | |||
5 | A1 | 202 | 190 | 17.80 | |||
6 | A2 | 454 | 427 | 0.00 | |||
7 | E | 2462 | 2317 | 2.30 | |||
7 | E | 2462 | 2317 | 2.30 | |||
8 | E | 1400 | 1318 | 0.00 | |||
8 | E | 1400 | 1318 | 0.00 | |||
9 | E | 1066 | 1003 | 29.76 | |||
9 | E | 1066 | 1003 | 29.76 | |||
10 | E | 653 | 615 | 0.02 | |||
10 | E | 653 | 615 | 0.02 | |||
11 | E | 452 | 425 | 0.00 | |||
11 | E | 452 | 425 | 0.00 | |||
12 | E | 163 | 153 | 5.99 | |||
12 | E | 163 | 153 | 5.99 |
A | B | C |
---|---|---|
0.09576 | 0.09576 | 0.05066 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.534 |
H2 | 0.000 | 0.000 | 1.629 |
C3 | 0.000 | 1.399 | 0.066 |
C4 | 1.212 | -0.700 | 0.066 |
C5 | -1.212 | -0.700 | 0.066 |
N6 | 0.000 | 2.498 | -0.287 |
N7 | 2.164 | -1.249 | -0.287 |
N8 | -2.164 | -1.249 | -0.287 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0952 | 1.4755 | 1.4755 | 1.4755 | 2.6298 | 2.6298 | 2.6298 | H2 | 1.0952 | 2.0980 | 2.0980 | 2.0980 | 3.1484 | 3.1484 | 3.1484 | C3 | 1.4755 | 2.0980 | 2.4236 | 2.4236 | 1.1544 | 3.4381 | 3.4381 | C4 | 1.4755 | 2.0980 | 2.4236 | 2.4236 | 3.4381 | 1.1544 | 3.4381 | C5 | 1.4755 | 2.0980 | 2.4236 | 2.4236 | 3.4381 | 3.4381 | 1.1544 | N6 | 2.6298 | 3.1484 | 1.1544 | 3.4381 | 3.4381 | 4.3275 | 4.3275 | N7 | 2.6298 | 3.1484 | 3.4381 | 1.1544 | 3.4381 | 4.3275 | 4.3275 | N8 | 2.6298 | 3.1484 | 3.4381 | 3.4381 | 1.1544 | 4.3275 | 4.3275 |
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 | 108.493 | |
H2 | C1 | C4 | 108.493 | H2 | C1 | C5 | 108.493 | |
C3 | C1 | C4 | 110.432 | C3 | C1 | C5 | 110.432 | |
C4 | C1 | C5 | 110.432 |