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 | -132.590450 |
Energy at 298.15K | -132.593014 |
HF Energy | -131.977331 |
Nuclear repulsion energy | 58.362484 |
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 | 3068 | 3068 | ||||
2 | A1 | 2305 | 2305 | ||||
3 | A1 | 1420 | 1420 | ||||
4 | A1 | 925 | 925 | ||||
5 | E | 3151 | 3151 | ||||
5 | E | 3151 | 3151 | ||||
6 | E | 1489 | 1489 | ||||
6 | E | 1489 | 1489 | ||||
7 | E | 1064 | 1064 | ||||
7 | E | 1064 | 1064 | ||||
8 | E | 365 | 365 | ||||
8 | E | 365 | 365 |
A | B | C |
---|---|---|
5.32746 | 0.30580 | 0.30580 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.184 |
C2 | 0.000 | 0.000 | 0.280 |
N3 | 0.000 | 0.000 | 1.440 |
H4 | 0.000 | 1.023 | -1.552 |
H5 | 0.886 | -0.512 | -1.552 |
H6 | -0.886 | -0.512 | -1.552 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4640 | 2.6235 | 1.0872 | 1.0872 | 1.0872 | C2 | 1.4640 | 1.1594 | 2.0985 | 2.0985 | 2.0985 | N3 | 2.6235 | 1.1594 | 3.1617 | 3.1617 | 3.1617 | H4 | 1.0872 | 2.0985 | 3.1617 | 1.7719 | 1.7719 | H5 | 1.0872 | 2.0985 | 3.1617 | 1.7719 | 1.7719 | H6 | 1.0872 | 2.0985 | 3.1617 | 1.7719 | 1.7719 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 109.792 | |
C2 | C1 | H5 | 109.792 | C2 | C1 | H6 | 109.792 | |
H4 | C1 | H5 | 109.149 | H4 | C1 | H6 | 109.149 | |
H5 | C1 | H6 | 109.149 |