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 | -7514.954616 |
Energy at 298.15K | |
HF Energy | -7514.216258 |
Nuclear repulsion energy | 410.461753 |
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 | 3173 | 3077 | ||||
2 | A | 1354 | 1313 | ||||
3 | A | 1227 | 1190 | ||||
4 | A | 1092 | 1059 | ||||
5 | A | 784 | 760 | ||||
6 | A | 584 | 566 | ||||
7 | A | 418 | 405 | ||||
8 | A | 270 | 262 | ||||
9 | A | 195 | 190 |
A | B | C |
---|---|---|
0.20842 | 0.04741 | 0.03959 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.008 | 0.471 | 0.417 |
H2 | 1.076 | 0.610 | 1.494 |
F3 | 1.287 | 1.641 | -0.210 |
Cl4 | 2.183 | -0.758 | -0.071 |
I5 | -1.053 | -0.100 | -0.017 |
C1 | H2 | F3 | Cl4 | I5 | |
---|---|---|---|---|---|
C1 | 1.0886 | 1.3561 | 1.7690 | 2.1822 | H2 | 1.0886 | 2.0027 | 2.3553 | 2.7060 | F3 | 1.3561 | 2.0027 | 2.5644 | 2.9233 | Cl4 | 1.7690 | 2.3553 | 2.5644 | 3.3026 | I5 | 2.1822 | 2.7060 | 2.9233 | 3.3026 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 109.522 | H2 | C1 | Cl4 | 108.669 | |
H2 | C1 | I5 | 106.821 | F3 | C1 | Cl4 | 109.580 | |
F3 | C1 | I5 | 109.185 | Cl4 | C1 | I5 | 112.989 |