Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -316.513466 |
Energy at 298.15K | |
HF Energy | -315.432665 |
Nuclear repulsion energy | 212.135831 |
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 | 3069 | 2954 | ||||
2 | A1 | 2312 | 2225 | ||||
3 | A1 | 844 | 813 | ||||
4 | A1 | 567 | 546 | ||||
5 | A1 | 160 | 154 | ||||
6 | A2 | 326 | 314 | ||||
7 | E | 2311 | 2224 | ||||
7 | E | 2311 | 2224 | ||||
8 | E | 1305 | 1256 | ||||
8 | E | 1305 | 1256 | ||||
9 | E | 1031 | 993 | ||||
9 | E | 1031 | 993 | ||||
10 | E | 563 | 542 | ||||
10 | E | 563 | 542 | ||||
11 | E | 330 | 317 | ||||
11 | E | 330 | 317 | ||||
12 | E | 127 | 123 | ||||
12 | E | 127 | 122 |
A | B | C |
---|---|---|
0.09477 | 0.09477 | 0.04994 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.516 |
H2 | 0.000 | 0.000 | 1.613 |
C3 | 0.000 | 1.406 | 0.061 |
C4 | 1.218 | -0.703 | 0.061 |
C5 | -1.218 | -0.703 | 0.061 |
N6 | 0.000 | 2.518 | -0.276 |
N7 | 2.181 | -1.259 | -0.276 |
N8 | -2.181 | -1.259 | -0.276 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0969 | 1.4779 | 1.4779 | 1.4779 | 2.6396 | 2.6396 | 2.6396 | H2 | 1.0969 | 2.0943 | 2.0943 | 2.0943 | 3.1477 | 3.1477 | 3.1477 | C3 | 1.4779 | 2.0943 | 2.4354 | 2.4354 | 1.1618 | 3.4600 | 3.4600 | C4 | 1.4779 | 2.0943 | 2.4354 | 2.4354 | 3.4600 | 1.1618 | 3.4600 | C5 | 1.4779 | 2.0943 | 2.4354 | 2.4354 | 3.4600 | 3.4600 | 1.1618 | N6 | 2.6396 | 3.1477 | 1.1618 | 3.4600 | 3.4600 | 4.3614 | 4.3614 | N7 | 2.6396 | 3.1477 | 3.4600 | 1.1618 | 3.4600 | 4.3614 | 4.3614 | N8 | 2.6396 | 3.1477 | 3.4600 | 3.4600 | 1.1618 | 4.3614 | 4.3614 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 178.899 | C1 | C4 | N7 | 178.899 | |
C1 | C5 | N8 | 178.899 | H2 | C1 | C3 | 107.941 | |
H2 | C1 | C4 | 107.941 | H2 | C1 | C5 | 107.941 | |
C3 | C1 | C4 | 110.957 | C3 | C1 | C5 | 110.957 | |
C4 | C1 | C5 | 110.957 |