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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -155.566080 |
Energy at 298.15K | -155.568761 |
HF Energy | -155.455080 |
Nuclear repulsion energy | 35.840330 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3419 | 3245 | 1.52 | |||
2 | A' | 1676 | 1590 | 28.64 | |||
3 | A' | 1311 | 1244 | 73.44 | |||
4 | A' | 970 | 921 | 23.21 | |||
5 | A" | 3533 | 3354 | 0.37 | |||
6 | A" | 1352 | 1283 | 0.91 |
A | B | C |
---|---|---|
8.78848 | 0.87982 | 0.84749 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.066 | 0.694 | 0.000 |
F2 | -0.066 | -0.737 | 0.000 |
H3 | 0.527 | 0.889 | 0.811 |
H4 | 0.527 | 0.889 | -0.811 |
N1 | F2 | H3 | H4 | |
---|---|---|---|---|
N1 | 1.4316 | 1.0229 | 1.0229 | F2 | 1.4316 | 1.9114 | 1.9114 | H3 | 1.0229 | 1.9114 | 1.6213 | H4 | 1.0229 | 1.9114 | 1.6213 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | N1 | H3 | 100.983 | F2 | N1 | H4 | 100.983 | |
H3 | N1 | H4 | 104.839 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.370 | |||
2 | F | -0.308 | |||
3 | H | 0.339 | |||
4 | H | 0.339 |
x | y | z | |
---|---|---|---|
x | 1.112 | 0.235 | 0.000 |
y | 0.235 | 1.804 | 0.000 |
z | 0.000 | 0.000 | 1.503 |
<r2> | 18.493 |
---|---|
(<r2>)1/2 | 4.300 |