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 | -315.909154 |
Energy at 298.15K | |
HF Energy | -315.164183 |
Nuclear repulsion energy | 207.907914 |
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 | 3042 | 2911 | 3.64 | 79.82 | 0.18 | 0.30 |
2 | A1 | 2083 | 1993 | 1.88 | 27.96 | 0.06 | 0.11 |
3 | A1 | 832 | 796 | 12.75 | 6.89 | 0.13 | 0.23 |
4 | A1 | 553 | 529 | 0.08 | 4.24 | 0.00 | 0.00 |
5 | A1 | 150 | 144 | 17.13 | 2.67 | 0.71 | 0.83 |
6 | A2 | 301 | 288 | 0.00 | 0.00 | 0.75 | 0.86 |
7 | E | 2089 | 1999 | 19.30 | 11.17 | 0.75 | 0.86 |
7 | E | 2089 | 1999 | 19.30 | 11.17 | 0.75 | 0.86 |
8 | E | 1337 | 1280 | 0.30 | 4.71 | 0.75 | 0.86 |
8 | E | 1337 | 1280 | 0.30 | 4.71 | 0.75 | 0.86 |
9 | E | 1000 | 957 | 17.99 | 3.34 | 0.75 | 0.86 |
9 | E | 1000 | 957 | 17.99 | 3.34 | 0.75 | 0.86 |
10 | E | 532 | 509 | 0.57 | 1.98 | 0.75 | 0.86 |
10 | E | 532 | 509 | 0.57 | 1.98 | 0.75 | 0.86 |
11 | E | 299 | 286 | 0.00 | 4.35 | 0.75 | 0.86 |
11 | E | 299 | 286 | 0.00 | 4.35 | 0.75 | 0.86 |
12 | E | 120 | 115 | 5.89 | 5.61 | 0.75 | 0.86 |
12 | E | 120 | 115 | 5.89 | 5.61 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.09127 | 0.09127 | 0.04802 |
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 | 1.621 |
C3 | 0.000 | 1.421 | 0.062 |
C4 | 1.231 | -0.710 | 0.062 |
C5 | -1.231 | -0.710 | 0.062 |
N6 | 0.000 | 2.574 | -0.277 |
N7 | 2.229 | -1.287 | -0.277 |
N8 | -2.229 | -1.287 | -0.277 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.1050 | 1.4916 | 1.4916 | 1.4916 | 2.6936 | 2.6936 | 2.6936 | H2 | 1.1050 | 2.1092 | 2.1092 | 2.1092 | 3.1982 | 3.1982 | 3.1982 | C3 | 1.4916 | 2.1092 | 2.4612 | 2.4612 | 1.2021 | 3.5240 | 3.5240 | C4 | 1.4916 | 2.1092 | 2.4612 | 2.4612 | 3.5240 | 1.2021 | 3.5240 | C5 | 1.4916 | 2.1092 | 2.4612 | 2.4612 | 3.5240 | 3.5240 | 1.2021 | N6 | 2.6936 | 3.1982 | 1.2021 | 3.5240 | 3.5240 | 4.4586 | 4.4586 | N7 | 2.6936 | 3.1982 | 3.5240 | 1.2021 | 3.5240 | 4.4586 | 4.4586 | N8 | 2.6936 | 3.1982 | 3.5240 | 3.5240 | 1.2021 | 4.4586 | 4.4586 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 178.681 | C1 | C4 | N7 | 178.681 | |
C1 | C5 | N8 | 178.681 | H2 | C1 | C3 | 107.710 | |
H2 | C1 | C4 | 107.710 | H2 | C1 | C5 | 107.710 | |
C3 | C1 | C4 | 111.173 | C3 | C1 | C5 | 111.173 | |
C4 | C1 | C5 | 111.173 |