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 | -317.099483 |
Energy at 298.15K | |
HF Energy | -316.678330 |
Nuclear repulsion energy | 213.237680 |
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 | 3056 | 2921 | 11.03 | 80.99 | 0.11 | 0.20 |
2 | A1 | 2312 | 2210 | 0.33 | 110.29 | 0.05 | 0.09 |
3 | A1 | 842 | 805 | 5.71 | 6.39 | 0.09 | 0.16 |
4 | A1 | 572 | 547 | 0.29 | 4.15 | 0.00 | 0.00 |
5 | A1 | 167 | 159 | 22.74 | 2.20 | 0.70 | 0.82 |
6 | A2 | 353 | 337 | 0.00 | 0.00 | 0.75 | 0.86 |
7 | E | 2309 | 2207 | 4.47 | 26.61 | 0.75 | 0.86 |
7 | E | 2309 | 2207 | 4.47 | 26.61 | 0.75 | 0.86 |
8 | E | 1301 | 1243 | 2.83 | 2.39 | 0.75 | 0.86 |
8 | E | 1301 | 1243 | 2.83 | 2.39 | 0.75 | 0.86 |
9 | E | 1033 | 987 | 16.68 | 1.44 | 0.75 | 0.86 |
9 | E | 1033 | 987 | 16.68 | 1.44 | 0.75 | 0.86 |
10 | E | 576 | 550 | 0.00 | 1.74 | 0.75 | 0.86 |
10 | E | 576 | 550 | 0.00 | 1.74 | 0.75 | 0.86 |
11 | E | 352 | 336 | 0.23 | 2.49 | 0.75 | 0.86 |
11 | E | 352 | 336 | 0.23 | 2.49 | 0.75 | 0.86 |
12 | E | 132 | 126 | 7.24 | 4.16 | 0.75 | 0.86 |
12 | E | 132 | 126 | 7.24 | 4.16 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.09569 | 0.09569 | 0.05035 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.504 |
H2 | 0.000 | 0.000 | 1.597 |
C3 | 0.000 | 1.400 | 0.058 |
C4 | 1.213 | -0.700 | 0.058 |
C5 | -1.213 | -0.700 | 0.058 |
N6 | 0.000 | 2.508 | -0.269 |
N7 | 2.172 | -1.254 | -0.269 |
N8 | -2.172 | -1.254 | -0.269 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0933 | 1.4696 | 1.4696 | 1.4696 | 2.6244 | 2.6244 | 2.6244 | H2 | 1.0933 | 2.0809 | 2.0809 | 2.0809 | 3.1262 | 3.1262 | 3.1262 | C3 | 1.4696 | 2.0809 | 2.4254 | 2.4254 | 1.1550 | 3.4453 | 3.4453 | C4 | 1.4696 | 2.0809 | 2.4254 | 2.4254 | 3.4453 | 1.1550 | 3.4453 | C5 | 1.4696 | 2.0809 | 2.4254 | 2.4254 | 3.4453 | 3.4453 | 1.1550 | N6 | 2.6244 | 3.1262 | 1.1550 | 3.4453 | 3.4453 | 4.3441 | 4.3441 | N7 | 2.6244 | 3.1262 | 3.4453 | 1.1550 | 3.4453 | 4.3441 | 4.3441 | N8 | 2.6244 | 3.1262 | 3.4453 | 3.4453 | 1.1550 | 4.3441 | 4.3441 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 178.771 | C1 | C4 | N7 | 178.771 | |
C1 | C5 | N8 | 178.771 | H2 | C1 | C3 | 107.668 | |
H2 | C1 | C4 | 107.668 | H2 | C1 | C5 | 107.668 | |
C3 | C1 | C4 | 111.213 | C3 | C1 | C5 | 111.213 | |
C4 | C1 | C5 | 111.213 |