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 | -516.674911 |
Energy at 298.15K | |
HF Energy | -516.297556 |
Nuclear repulsion energy | 48.482933 |
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 | 3481 | 3481 | 0.55 | |||
2 | A1 | 2605 | 2605 | 1319.85 | |||
3 | A1 | 1187 | 1187 | 85.78 | |||
4 | A1 | 185 | 185 | 17.03 | |||
5 | E | 3611 | 3611 | 5.20 | |||
5 | E | 3611 | 3611 | 5.20 | |||
6 | E | 1683 | 1683 | 13.79 | |||
6 | E | 1683 | 1683 | 13.79 | |||
7 | E | 743 | 743 | 63.90 | |||
7 | E | 743 | 743 | 63.90 | |||
8 | E | 222 | 222 | 21.46 | |||
8 | E | 222 | 222 | 21.46 |
A | B | C |
---|---|---|
6.30521 | 0.13817 | 0.13817 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.946 |
Cl2 | 0.000 | 0.000 | 1.222 |
H3 | 0.000 | 0.940 | -2.351 |
H4 | 0.814 | -0.470 | -2.351 |
H5 | -0.814 | -0.470 | -2.351 |
H6 | 0.000 | 0.000 | -0.097 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1679 | 1.0240 | 1.0240 | 1.0240 | 1.8488 | Cl2 | 3.1679 | 3.6948 | 3.6948 | 3.6948 | 1.3192 | H3 | 1.0240 | 3.6948 | 1.6288 | 1.6288 | 2.4423 | H4 | 1.0240 | 3.6948 | 1.6288 | 1.6288 | 2.4423 | H5 | 1.0240 | 3.6948 | 1.6288 | 1.6288 | 2.4423 | H6 | 1.8488 | 1.3192 | 2.4423 | 2.4423 | 2.4423 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 105.372 | |
H3 | N1 | H5 | 105.372 | H3 | N1 | H6 | 113.312 | |
H4 | N1 | H5 | 105.372 | H4 | N1 | H6 | 113.312 | |
H5 | N1 | H6 | 113.312 |