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 | -22.818134 |
Energy at 298.15K | -22.820653 |
HF Energy | -22.398721 |
Nuclear repulsion energy | 30.825150 |
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 | 3096 | 2950 | 6.37 | |||
2 | A1 | 2159 | 2057 | 0.28 | |||
3 | A1 | 1447 | 1379 | 2.20 | |||
4 | A1 | 914 | 871 | 2.56 | |||
5 | E | 3202 | 3051 | 2.47 | |||
5 | E | 3202 | 3051 | 2.47 | |||
6 | E | 1517 | 1446 | 12.12 | |||
6 | E | 1517 | 1446 | 12.12 | |||
7 | E | 1078 | 1028 | 0.66 | |||
7 | E | 1078 | 1028 | 0.66 | |||
8 | E | 344 | 328 | 0.04 | |||
8 | E | 344 | 328 | 0.04 |
A | B | C |
---|---|---|
5.26801 | 0.29746 | 0.29746 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.133 |
C2 | 0.000 | 0.000 | 0.345 |
N3 | 0.000 | 0.000 | 1.530 |
H4 | 0.000 | 1.029 | -1.500 |
H5 | 0.891 | -0.514 | -1.500 |
H6 | -0.891 | -0.514 | -1.500 |
C1 | C2 | N3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4782 | 2.6632 | 1.0922 | 1.0922 | 1.0922 | C2 | 1.4782 | 1.1850 | 2.1124 | 2.1124 | 2.1124 | N3 | 2.6632 | 1.1850 | 3.1998 | 3.1998 | 3.1998 | H4 | 1.0922 | 2.1124 | 3.1998 | 1.7819 | 1.7819 | H5 | 1.0922 | 2.1124 | 3.1998 | 1.7819 | 1.7819 | H6 | 1.0922 | 2.1124 | 3.1998 | 1.7819 | 1.7819 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 180.000 | C2 | C1 | H4 | 109.621 | |
C2 | C1 | H5 | 109.621 | C2 | C1 | H6 | 109.621 | |
H4 | C1 | H5 | 109.321 | H4 | C1 | H6 | 109.321 | |
H5 | C1 | H6 | 109.321 |