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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -6941.979218 |
Energy at 298.15K | -6941.976727 |
HF Energy | -6941.789868 |
Nuclear repulsion energy | 161.439227 |
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 | 2010 | 2010 | ||||
2 | Σ | 511 | 511 | ||||
3 | Π | 320 | 320 | ||||
3 | Π | 320 | 320 |
B |
---|
0.10170 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
I1 | 0.000 | 0.000 | 0.529 |
C2 | 0.000 | 0.000 | -1.495 |
N3 | 0.000 | 0.000 | -2.727 |
I1 | C2 | N3 | |
---|---|---|---|
I1 | 2.0244 | 3.2568 | C2 | 2.0244 | 1.2324 | N3 | 3.2568 | 1.2324 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
I1 | C2 | N3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | I | 0.253 | |||
2 | C | -0.098 | |||
3 | N | -0.154 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 104.567 |
---|---|
(<r2>)1/2 | 10.226 |