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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -597.886933 |
Energy at 298.15K | |
HF Energy | -597.387018 |
Nuclear repulsion energy | 92.904033 |
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 | 3209 | 3090 | ||||
2 | A | 1338 | 1288 | ||||
3 | A | 1168 | 1124 | ||||
4 | A | 884 | 851 | ||||
5 | A | 787 | 758 | ||||
6 | A | 408 | 392 |
A | B | C |
---|---|---|
1.91918 | 0.19347 | 0.17700 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.546 | 0.552 | -0.136 |
H2 | 0.727 | 1.493 | 0.372 |
F3 | 1.529 | -0.342 | 0.028 |
Cl4 | -1.045 | -0.102 | 0.011 |
C1 | H2 | F3 | Cl4 | |
---|---|---|---|---|
C1 | 1.0841 | 1.3390 | 1.7271 | H2 | 1.0841 | 2.0319 | 2.4117 | F3 | 1.3390 | 2.0319 | 2.5860 | Cl4 | 1.7271 | 2.4117 | 2.5860 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 113.555 | H2 | C1 | Cl4 | 116.278 | |
F3 | C1 | Cl4 | 114.414 |