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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -516.707986 |
Energy at 298.15K | |
HF Energy | -516.317042 |
Nuclear repulsion energy | 48.882671 |
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 | 3484 | 3361 | 0.00 | |||
2 | A1 | 2523 | 2434 | 0.00 | |||
3 | A1 | 1192 | 1150 | 0.00 | |||
4 | A1 | 193 | 186 | 0.00 | |||
5 | E | 3611 | 3483 | 0.00 | |||
5 | E | 3611 | 3483 | 0.00 | |||
6 | E | 1661 | 1602 | 0.00 | |||
6 | E | 1661 | 1602 | 0.00 | |||
7 | E | 771 | 744 | 0.00 | |||
7 | E | 771 | 744 | 0.00 | |||
8 | E | 249 | 241 | 0.00 | |||
8 | E | 249 | 241 | 0.00 |
A | B | C |
---|---|---|
6.28824 | 0.14093 | 0.14093 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.930 |
Cl2 | 0.000 | 0.000 | 1.209 |
H3 | 0.000 | 0.942 | -2.316 |
H4 | 0.815 | -0.471 | -2.316 |
H5 | -0.815 | -0.471 | -2.316 |
H6 | 0.000 | 0.000 | -0.105 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1394 | 1.0176 | 1.0176 | 1.0176 | 1.8248 | Cl2 | 3.1394 | 3.6488 | 3.6488 | 3.6488 | 1.3146 | H3 | 1.0176 | 3.6488 | 1.6310 | 1.6310 | 2.4028 | H4 | 1.0176 | 3.6488 | 1.6310 | 1.6310 | 2.4028 | H5 | 1.0176 | 3.6488 | 1.6310 | 1.6310 | 2.4028 | H6 | 1.8248 | 1.3146 | 2.4028 | 2.4028 | 2.4028 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.523 | |
H3 | N1 | H5 | 106.523 | H3 | N1 | H6 | 112.279 | |
H4 | N1 | H5 | 106.523 | H4 | N1 | H6 | 112.279 | |
H5 | N1 | H6 | 112.279 |