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 | -516.600998 |
Energy at 298.15K | |
HF Energy | -516.256558 |
Nuclear repulsion energy | 48.541956 |
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 | 3448 | 3448 | 0.00 | |||
2 | A1 | 2476 | 2476 | 0.00 | |||
3 | A1 | 1226 | 1226 | 0.00 | |||
4 | A1 | 198 | 198 | 0.00 | |||
5 | E | 3585 | 3585 | 0.00 | |||
5 | E | 3585 | 3585 | 0.00 | |||
6 | E | 1734 | 1734 | 0.00 | |||
6 | E | 1734 | 1734 | 0.00 | |||
7 | E | 747 | 747 | 0.00 | |||
7 | E | 747 | 747 | 0.00 | |||
8 | E | 245 | 245 | 0.00 | |||
8 | E | 244 | 244 | 0.00 |
A | B | C |
---|---|---|
6.22967 | 0.13858 | 0.13858 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.947 |
Cl2 | 0.000 | 0.000 | 1.220 |
H3 | 0.000 | 0.946 | -2.333 |
H4 | 0.819 | -0.473 | -2.333 |
H5 | -0.819 | -0.473 | -2.333 |
H6 | 0.000 | 0.000 | -0.102 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1667 | 1.0217 | 1.0217 | 1.0217 | 1.8453 | Cl2 | 3.1667 | 3.6765 | 3.6765 | 3.6765 | 1.3214 | H3 | 1.0217 | 3.6765 | 1.6386 | 1.6386 | 2.4235 | H4 | 1.0217 | 3.6765 | 1.6386 | 1.6386 | 2.4235 | H5 | 1.0217 | 3.6765 | 1.6386 | 1.6386 | 2.4235 | H6 | 1.8453 | 1.3214 | 2.4235 | 2.4235 | 2.4235 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.618 | |
H3 | N1 | H5 | 106.618 | H3 | N1 | H6 | 112.193 | |
H4 | N1 | H5 | 106.618 | H4 | N1 | H6 | 112.193 | |
H5 | N1 | H6 | 112.193 |