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 | -6979.964308 |
Energy at 298.15K | -6979.962036 |
HF Energy | -6979.676584 |
Nuclear repulsion energy | 162.697857 |
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 | 2336 | 2174 | 0.02 | |||
2 | Σ | 507 | 472 | 2.05 | |||
3 | Π | 370 | 344 | 0.61 | |||
3 | Π | 370 | 344 | 0.61 |
B |
---|
0.10371 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
I1 | 0.000 | 0.000 | 0.526 |
C2 | 0.000 | 0.000 | -1.517 |
N3 | 0.000 | 0.000 | -2.681 |
I1 | C2 | N3 | |
---|---|---|---|
I1 | 2.0431 | 3.2065 | C2 | 2.0431 | 1.1634 | N3 | 3.2065 | 1.1634 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
I1 | C2 | N3 | 180.000 |