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 | -192.474011 |
Energy at 298.15K | -192.473247 |
HF Energy | -192.474011 |
Nuclear repulsion energy | 53.878014 |
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 | 2075 | 1997 | 15.58 | |||
2 | Σ | 841 | 809 | 70.39 | |||
3 | Π | 229 | 221 | 4.06 | |||
3 | Π | 229 | 221 | 4.06 |
B |
---|
0.33642 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.436 |
N2 | 0.000 | 0.000 | -0.233 |
F3 | 0.000 | 0.000 | 1.138 |
C1 | N2 | F3 | |
---|---|---|---|
C1 | 1.2036 | 2.5748 | N2 | 1.2036 | 1.3712 | F3 | 2.5748 | 1.3712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | F3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.203 | |||
2 | N | -0.041 | |||
3 | F | -0.162 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.017 | 1.017 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.379 | 0.000 | 0.000 |
y | 0.000 | 1.379 | 0.000 |
z | 0.000 | 0.000 | 4.260 |
<r2> | 34.627 |
---|---|
(<r2>)1/2 | 5.884 |