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 | -316.929378 |
Energy at 298.15K | |
HF Energy | -316.580545 |
Nuclear repulsion energy | 211.743261 |
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 | 3076 | 3076 | 11.04 | 87.74 | 0.12 | 0.21 |
2 | A1 | 2308 | 2308 | 0.38 | 127.27 | 0.04 | 0.08 |
3 | A1 | 843 | 843 | 8.05 | 7.68 | 0.10 | 0.18 |
4 | A1 | 568 | 568 | 0.08 | 4.36 | 0.00 | 0.00 |
5 | A1 | 166 | 166 | 22.19 | 2.73 | 0.68 | 0.81 |
6 | A2 | 344 | 344 | 0.00 | 0.00 | 0.75 | 0.86 |
7 | E | 2306 | 2306 | 4.49 | 26.11 | 0.75 | 0.86 |
7 | E | 2306 | 2306 | 4.49 | 26.11 | 0.75 | 0.86 |
8 | E | 1304 | 1304 | 4.08 | 3.37 | 0.75 | 0.86 |
8 | E | 1304 | 1304 | 4.08 | 3.37 | 0.75 | 0.86 |
9 | E | 1034 | 1034 | 21.33 | 1.80 | 0.75 | 0.86 |
9 | E | 1034 | 1034 | 21.33 | 1.80 | 0.75 | 0.86 |
10 | E | 566 | 566 | 0.08 | 2.48 | 0.75 | 0.86 |
10 | E | 566 | 566 | 0.08 | 2.48 | 0.75 | 0.86 |
11 | E | 346 | 346 | 0.09 | 3.69 | 0.75 | 0.86 |
11 | E | 346 | 346 | 0.09 | 3.69 | 0.75 | 0.86 |
12 | E | 130 | 130 | 7.04 | 5.42 | 0.75 | 0.86 |
12 | E | 130 | 130 | 7.04 | 5.42 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.09441 | 0.09441 | 0.04965 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.505 |
H2 | 0.000 | 0.000 | 1.602 |
C3 | 0.000 | 1.407 | 0.057 |
C4 | 1.218 | -0.703 | 0.057 |
C5 | -1.218 | -0.703 | 0.057 |
N6 | 0.000 | 2.527 | -0.269 |
N7 | 2.189 | -1.264 | -0.269 |
N8 | -2.189 | -1.264 | -0.269 |
C1 | H2 | C3 | C4 | C5 | N6 | N7 | N8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.0973 | 1.4767 | 1.4767 | 1.4767 | 2.6431 | 2.6431 | 2.6431 | H2 | 1.0973 | 2.0902 | 2.0902 | 2.0902 | 3.1447 | 3.1447 | 3.1447 | C3 | 1.4767 | 2.0902 | 2.4368 | 2.4368 | 1.1666 | 3.4680 | 3.4680 | C4 | 1.4767 | 2.0902 | 2.4368 | 2.4368 | 3.4680 | 1.1666 | 3.4680 | C5 | 1.4767 | 2.0902 | 2.4368 | 2.4368 | 3.4680 | 3.4680 | 1.1666 | N6 | 2.6431 | 3.1447 | 1.1666 | 3.4680 | 3.4680 | 4.3771 | 4.3771 | N7 | 2.6431 | 3.1447 | 3.4680 | 1.1666 | 3.4680 | 4.3771 | 4.3771 | N8 | 2.6431 | 3.1447 | 3.4680 | 3.4680 | 1.1666 | 4.3771 | 4.3771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | N6 | 178.527 | C1 | C4 | N7 | 178.527 | |
C1 | C5 | N8 | 178.527 | H2 | C1 | C3 | 107.686 | |
H2 | C1 | C4 | 107.686 | H2 | C1 | C5 | 107.686 | |
C3 | C1 | C4 | 111.195 | C3 | C1 | C5 | 111.195 | |
C4 | C1 | C5 | 111.195 |