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 | -192.631932 |
Energy at 298.15K | -192.631713 |
HF Energy | -192.631932 |
Nuclear repulsion energy | 55.096288 |
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 | 2399 | 2302 | 99.62 | |||
2 | Σ | 1087 | 1043 | 53.39 | |||
3 | Π | 453 | 435 | 5.33 | |||
3 | Π | 453 | 435 | 5.33 |
B |
---|
0.34687 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.150 |
F2 | 0.000 | 0.000 | 1.121 |
N3 | 0.000 | 0.000 | -1.313 |
C1 | F2 | N3 | |
---|---|---|---|
C1 | 1.2709 | 1.1631 | F2 | 1.2709 | 2.4340 | N3 | 1.1631 | 2.4340 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | N3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.510 | |||
2 | F | -0.137 | |||
3 | N | -0.373 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 2.253 | 2.253 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.310 | 0.000 | 0.000 |
y | 0.000 | 1.310 | 0.000 |
z | 0.000 | 0.000 | 3.374 |
<r2> | 33.676 |
---|---|
(<r2>)1/2 | 5.803 |