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 | TD | 2A1 |
hartrees | |
---|---|
Energy at 0K | -56.873395 |
Energy at 298.15K | |
HF Energy | -56.639615 |
Nuclear repulsion energy | 15.613282 |
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 | 2777 | 2685 | ||||
2 | E | 1448 | 1400 | ||||
2 | E | 1448 | 1400 | ||||
3 | T2 | 2487 | 2405 | ||||
3 | T2 | 2487 | 2405 | ||||
3 | T2 | 2487 | 2405 | ||||
4 | T2 | 1086 | 1050 | ||||
4 | T2 | 1086 | 1050 | ||||
4 | T2 | 1086 | 1050 |
A | B | C |
---|---|---|
5.44728 | 5.44728 | 5.44728 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
H2 | 0.620 | 0.620 | 0.620 |
H3 | -0.620 | -0.620 | 0.620 |
H4 | -0.620 | 0.620 | -0.620 |
H5 | 0.620 | -0.620 | -0.620 |
N1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
N1 | 1.0731 | 1.0731 | 1.0731 | 1.0731 | H2 | 1.0731 | 1.7523 | 1.7523 | 1.7523 | H3 | 1.0731 | 1.7523 | 1.7523 | 1.7523 | H4 | 1.0731 | 1.7523 | 1.7523 | 1.7523 | H5 | 1.0731 | 1.7523 | 1.7523 | 1.7523 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 109.471 | H2 | N1 | H4 | 109.471 | |
H2 | N1 | H5 | 109.471 | H3 | N1 | H4 | 109.471 | |
H3 | N1 | H5 | 109.471 | H4 | N1 | H5 | 109.471 |