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 | -132.407265 |
Energy at 298.15K | -132.409841 |
HF Energy | -131.955865 |
Nuclear repulsion energy | 58.062027 |
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 | 3100 | 2946 | 3.80 | |||
2 | A1 | 2219 | 2109 | 0.23 | |||
3 | A1 | 1428 | 1357 | 1.96 | |||
4 | A1 | 936 | 889 | 1.43 | |||
5 | E | 3194 | 3035 | 1.14 | |||
5 | E | 3194 | 3035 | 1.14 | |||
6 | E | 1501 | 1427 | 10.66 | |||
6 | E | 1501 | 1427 | 10.66 | |||
7 | E | 1073 | 1020 | 1.47 | |||
7 | E | 1073 | 1020 | 1.47 | |||
8 | E | 367 | 349 | 0.22 | |||
8 | E | 367 | 349 | 0.22 |
A | B | C |
---|---|---|
5.29371 | 0.30320 | 0.30320 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.187 |
C2 | 0.000 | 0.000 | 0.276 |
N3 | 0.000 | 0.000 | 1.449 |
H4 | 0.000 | 1.026 | -1.559 |
H5 | 0.889 | -0.513 | -1.559 |
H6 | -0.889 | -0.513 | -1.559 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4624 | 2.6351 | 1.0916 | 1.0916 | 1.0916 | C2 | 1.4624 | 1.1727 | 2.1020 | 2.1020 | 2.1020 | N3 | 2.6351 | 1.1727 | 3.1774 | 3.1774 | 3.1774 | H4 | 1.0916 | 2.1020 | 3.1774 | 1.7776 | 1.7776 | H5 | 1.0916 | 2.1020 | 3.1774 | 1.7776 | 1.7776 | H6 | 1.0916 | 2.1020 | 3.1774 | 1.7776 | 1.7776 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 109.925 | |
C2 | C1 | H5 | 109.925 | C2 | C1 | H6 | 109.925 | |
H4 | C1 | H5 | 109.013 | H4 | C1 | H6 | 109.013 | |
H5 | C1 | H6 | 109.013 |