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 | -516.566034 |
Energy at 298.15K | |
HF Energy | -516.257273 |
Nuclear repulsion energy | 48.632324 |
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 | 3549 | 3286 | 3.45 | |||
2 | A1 | 2577 | 2386 | 1161.77 | |||
3 | A1 | 1240 | 1148 | 154.65 | |||
4 | A1 | 196 | 182 | 13.77 | |||
5 | E | 3683 | 3410 | 8.24 | |||
5 | E | 3683 | 3410 | 8.24 | |||
6 | E | 1765 | 1634 | 27.62 | |||
6 | E | 1765 | 1634 | 27.62 | |||
7 | E | 741 | 686 | 103.41 | |||
7 | E | 741 | 686 | 103.41 | |||
8 | E | 248 | 230 | 23.47 | |||
8 | E | 248 | 230 | 23.47 |
A | B | C |
---|---|---|
6.28846 | 0.13832 | 0.13832 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.951 |
Cl2 | 0.000 | 0.000 | 1.220 |
H3 | 0.000 | 0.942 | -2.330 |
H4 | 0.815 | -0.471 | -2.330 |
H5 | -0.815 | -0.471 | -2.330 |
H6 | 0.000 | 0.000 | -0.091 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1715 | 1.0149 | 1.0149 | 1.0149 | 1.8603 | Cl2 | 3.1715 | 3.6729 | 3.6729 | 3.6729 | 1.3111 | H3 | 1.0149 | 3.6729 | 1.6309 | 1.6309 | 2.4290 | H4 | 1.0149 | 3.6729 | 1.6309 | 1.6309 | 2.4290 | H5 | 1.0149 | 3.6729 | 1.6309 | 1.6309 | 2.4290 | H6 | 1.8603 | 1.3111 | 2.4290 | 2.4290 | 2.4290 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.927 | |
H3 | N1 | H5 | 106.927 | H3 | N1 | H6 | 111.909 | |
H4 | N1 | H5 | 106.927 | H4 | N1 | H6 | 111.909 | |
H5 | N1 | H6 | 111.909 |