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 | -130.420952 |
Energy at 298.15K | -130.423307 |
HF Energy | -130.225785 |
Nuclear repulsion energy | 57.966801 |
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 | 3366 | 2992 | 0.86 | |||
2 | A1 | 2173 | 1932 | 55.99 | |||
3 | A1 | 1590 | 1414 | 10.21 | |||
4 | A1 | 992 | 881 | 13.98 | |||
5 | E | 3546 | 3152 | 0.52 | |||
5 | E | 3546 | 3152 | 0.52 | |||
6 | E | 1675 | 1489 | 5.70 | |||
6 | E | 1675 | 1489 | 5.70 | |||
7 | E | 1227 | 1091 | 1.12 | |||
7 | E | 1227 | 1091 | 1.12 | |||
8 | E | 304 | 270 | 0.11 | |||
8 | E | 304 | 270 | 0.11 |
A | B | C |
---|---|---|
5.10047 | 0.31115 | 0.31115 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.155 |
N2 | 0.000 | 0.000 | 0.321 |
C3 | 0.000 | 0.000 | 1.542 |
H4 | 0.000 | 1.046 | -1.523 |
H5 | 0.905 | -0.523 | -1.523 |
H6 | -0.905 | -0.523 | -1.523 |
C1 | N2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.4768 | 2.6977 | 1.1084 | 1.1084 | 1.1084 | N2 | 1.4768 | 1.2209 | 2.1204 | 2.1204 | 2.1204 | C3 | 2.6977 | 1.2209 | 3.2391 | 3.2391 | 3.2391 | H4 | 1.1084 | 2.1204 | 3.2391 | 1.8109 | 1.8109 | H5 | 1.1084 | 2.1204 | 3.2391 | 1.8109 | 1.8109 | H6 | 1.1084 | 2.1204 | 3.2391 | 1.8109 | 1.8109 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 180.000 | N2 | C1 | H4 | 109.388 | |
N2 | C1 | H5 | 109.388 | N2 | C1 | H6 | 109.388 | |
H4 | C1 | H5 | 109.554 | H4 | C1 | H6 | 109.554 | |
H5 | C1 | H6 | 109.554 |