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 | -27.029082 |
Energy at 298.15K | |
HF Energy | -26.703305 |
Nuclear repulsion energy | 22.694900 |
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 | 3483 | 3318 | 1.83 | |||
2 | A1 | 2330 | 2220 | 1632.46 | |||
3 | A1 | 1222 | 1165 | 137.19 | |||
4 | A1 | 198 | 189 | 23.09 | |||
5 | E | 3632 | 3461 | 10.78 | |||
5 | E | 3632 | 3461 | 10.78 | |||
6 | E | 1729 | 1648 | 34.76 | |||
6 | E | 1729 | 1648 | 34.76 | |||
7 | E | 792 | 755 | 88.50 | |||
7 | E | 792 | 755 | 88.50 | |||
8 | E | 227 | 217 | 15.38 | |||
8 | E | 227 | 217 | 15.38 |
A | B | C |
---|---|---|
6.23006 | 0.14309 | 0.14309 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.914 |
Cl2 | 0.000 | 0.000 | 1.201 |
H3 | 0.000 | 0.946 | -2.296 |
H4 | 0.819 | -0.473 | -2.296 |
H5 | -0.819 | -0.473 | -2.296 |
H6 | 0.000 | 0.000 | -0.135 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1150 | 1.0202 | 1.0202 | 1.0202 | 1.7787 | Cl2 | 3.1150 | 3.6227 | 3.6227 | 3.6227 | 1.3363 | H3 | 1.0202 | 3.6227 | 1.6385 | 1.6385 | 2.3587 | H4 | 1.0202 | 3.6227 | 1.6385 | 1.6386 | 2.3587 | H5 | 1.0202 | 3.6227 | 1.6385 | 1.6386 | 2.3587 | H6 | 1.7787 | 1.3363 | 2.3587 | 2.3587 | 2.3587 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.841 | |
H3 | N1 | H5 | 106.841 | H3 | N1 | H6 | 111.988 | |
H4 | N1 | H5 | 106.841 | H4 | N1 | H6 | 111.988 | |
H5 | N1 | H6 | 111.988 |