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 | -314.290103 |
Energy at 298.15K | |
HF Energy | -313.573315 |
Nuclear repulsion energy | 210.666458 |
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 | 3045 | 2926 | 5.45 | |||
2 | A1 | 2299 | 2210 | 1.01 | |||
3 | A1 | 854 | 821 | 11.98 | |||
4 | A1 | 581 | 559 | 0.08 | |||
5 | A1 | 191 | 184 | 15.44 | |||
6 | A2 | 420 | 404 | 0.00 | |||
7 | E | 2296 | 2206 | 7.80 | |||
7 | E | 2296 | 2206 | 7.80 | |||
8 | E | 1350 | 1297 | 0.02 | |||
8 | E | 1350 | 1297 | 0.02 | |||
9 | E | 1008 | 969 | 21.79 | |||
9 | E | 1008 | 969 | 21.79 | |||
10 | E | 612 | 588 | 0.04 | |||
10 | E | 612 | 588 | 0.04 | |||
11 | E | 419 | 402 | 0.00 | |||
11 | E | 419 | 402 | 0.00 | |||
12 | E | 155 | 148 | 5.21 | |||
12 | E | 155 | 148 | 5.21 |
A | B | C |
---|---|---|
0.09363 | 0.09363 | 0.04955 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.541 |
H2 | 0.000 | 0.000 | 1.645 |
C3 | 0.000 | 1.412 | 0.068 |
C4 | 1.223 | -0.706 | 0.068 |
C5 | -1.223 | -0.706 | 0.068 |
N6 | 0.000 | 2.528 | -0.291 |
N7 | 2.189 | -1.264 | -0.291 |
N8 | -2.189 | -1.264 | -0.291 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1038 | 1.4887 | 1.4887 | 1.4887 | 2.6615 | 2.6615 | 2.6615 | H2 | 1.1038 | 2.1160 | 2.1160 | 2.1160 | 3.1842 | 3.1842 | 3.1842 | C3 | 1.4887 | 2.1160 | 2.4451 | 2.4451 | 1.1728 | 3.4759 | 3.4759 | C4 | 1.4887 | 2.1160 | 2.4451 | 2.4451 | 3.4759 | 1.1728 | 3.4759 | C5 | 1.4887 | 2.1160 | 2.4451 | 2.4451 | 3.4759 | 3.4759 | 1.1728 | N6 | 2.6615 | 3.1842 | 1.1728 | 3.4759 | 3.4759 | 4.3786 | 4.3786 | N7 | 2.6615 | 3.1842 | 3.4759 | 1.1728 | 3.4759 | 4.3786 | 4.3786 | N8 | 2.6615 | 3.1842 | 3.4759 | 3.4759 | 1.1728 | 4.3786 | 4.3786 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 179.353 | C1 | C4 | N7 | 179.353 | |
C1 | C5 | N8 | 179.353 | H2 | C1 | C3 | 108.508 | |
H2 | C1 | C4 | 108.507 | H2 | C1 | C5 | 108.507 | |
C3 | C1 | C4 | 110.418 | C3 | C1 | C5 | 110.418 | |
C4 | C1 | C5 | 110.418 |