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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -549.307857 |
Energy at 298.15K | -549.307539 |
HF Energy | -549.039415 |
Nuclear repulsion energy | 71.613995 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 2236 | 2167 | 0.04 | |||
2 | Σ | 623 | 604 | 2.22 | |||
3 | Π | 434 | 421 | 1.46 | |||
3 | Π | 434 | 421 | 1.46 |
B |
---|
0.18191 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | 0.000 | 0.000 | 1.027 |
C2 | 0.000 | 0.000 | -0.710 |
N3 | 0.000 | 0.000 | -1.885 |
Cl1 | C2 | N3 | |
---|---|---|---|
Cl1 | 1.7368 | 2.9120 | C2 | 1.7368 | 1.1752 | N3 | 2.9120 | 1.1752 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | N3 | 180.000 |
Electronic state