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 | -132.429978 |
Energy at 298.15K | -132.432571 |
HF Energy | -131.937228 |
Nuclear repulsion energy | 58.157837 |
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 | 3122 | 2949 | 1.33 | |||
2 | A1 | 2231 | 2108 | 0.00 | |||
3 | A1 | 1430 | 1351 | 2.00 | |||
4 | A1 | 938 | 886 | 1.13 | |||
5 | E | 3219 | 3041 | 0.03 | |||
5 | E | 3219 | 3041 | 0.03 | |||
6 | E | 1504 | 1420 | 9.54 | |||
6 | E | 1504 | 1420 | 9.54 | |||
7 | E | 1072 | 1012 | 2.63 | |||
7 | E | 1072 | 1012 | 2.63 | |||
8 | E | 377 | 356 | 0.70 | |||
8 | E | 377 | 356 | 0.70 |
A | B | C |
---|---|---|
5.32439 | 0.30430 | 0.30430 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.182 |
C2 | 0.000 | 0.000 | 0.276 |
N3 | 0.000 | 0.000 | 1.443 |
H4 | 0.000 | 1.024 | -1.553 |
H5 | 0.887 | -0.512 | -1.553 |
H6 | -0.887 | -0.512 | -1.553 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4586 | 2.6251 | 1.0891 | 1.0891 | 1.0891 | C2 | 1.4586 | 1.1665 | 2.0966 | 2.0966 | 2.0966 | N3 | 2.6251 | 1.1665 | 3.1663 | 3.1663 | 3.1663 | H4 | 1.0891 | 2.0966 | 3.1663 | 1.7736 | 1.7736 | H5 | 1.0891 | 2.0966 | 3.1663 | 1.7736 | 1.7736 | H6 | 1.0891 | 2.0966 | 3.1663 | 1.7736 | 1.7736 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 109.915 | |
C2 | C1 | H5 | 109.915 | C2 | C1 | H6 | 109.915 | |
H4 | C1 | H5 | 109.024 | H4 | C1 | H6 | 109.024 | |
H5 | C1 | H6 | 109.024 |