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 | -132.381263 |
Energy at 298.15K | -132.383860 |
HF Energy | -131.936740 |
Nuclear repulsion energy | 58.042009 |
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 | 3120 | 2933 | 3.92 | |||
2 | A1 | 2437 | 2291 | 2.96 | |||
3 | A1 | 1422 | 1337 | 0.61 | |||
4 | A1 | 954 | 897 | 2.61 | |||
5 | E | 3216 | 3024 | 0.94 | |||
5 | E | 3216 | 3024 | 0.94 | |||
6 | E | 1484 | 1395 | 10.05 | |||
6 | E | 1484 | 1395 | 10.05 | |||
7 | E | 1067 | 1003 | 1.50 | |||
7 | E | 1067 | 1003 | 1.50 | |||
8 | E | 377 | 354 | 0.28 | |||
8 | E | 377 | 354 | 0.28 |
A | B | C |
---|---|---|
5.21755 | 0.30283 | 0.30283 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.189 |
C2 | 0.000 | 0.000 | 0.283 |
N3 | 0.000 | 0.000 | 1.446 |
H4 | 0.000 | 1.034 | -1.563 |
H5 | 0.895 | -0.517 | -1.563 |
H6 | -0.895 | -0.517 | -1.563 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4722 | 2.6345 | 1.0994 | 1.0994 | 1.0994 | C2 | 1.4722 | 1.1624 | 2.1162 | 2.1162 | 2.1162 | N3 | 2.6345 | 1.1624 | 3.1815 | 3.1815 | 3.1815 | H4 | 1.0994 | 2.1162 | 3.1815 | 1.7905 | 1.7905 | H5 | 1.0994 | 2.1162 | 3.1815 | 1.7905 | 1.7905 | H6 | 1.0994 | 2.1162 | 3.1815 | 1.7905 | 1.7905 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 109.904 | |
C2 | C1 | H5 | 109.904 | C2 | C1 | H6 | 109.904 | |
H4 | C1 | H5 | 109.035 | H4 | C1 | H6 | 109.035 | |
H5 | C1 | H6 | 109.035 |