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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -870.016115 |
Energy at 298.15K | |
HF Energy | -869.418297 |
Nuclear repulsion energy | 203.305289 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
A' | 3266 | 3266 | |||||
A' | 643 | 643 | |||||
A' | 381 | 381 | |||||
A' | 190 | 190 | |||||
A" | 1203 | 1203 | |||||
A" | 818 | 818 |
A | B | C |
---|---|---|
1.29804 | 0.04194 | 0.04065 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.006 | 0.822 | 0.000 |
H2 | 0.425 | 1.809 | 0.000 |
Br3 | -0.006 | -0.096 | 1.596 |
Br4 | -0.006 | -0.096 | -1.596 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0769 | 1.8410 | 1.8410 | H2 | 1.0769 | 2.5224 | 2.5224 | Br3 | 1.8410 | 2.5224 | 3.1912 | Br4 | 1.8410 | 2.5224 | 3.1912 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 117.213 | H2 | C1 | Br4 | 117.213 | |
Br3 | C1 | Br4 | 120.150 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.184 | |||
2 | H | 0.175 | |||
3 | Br | 0.005 | |||
4 | Br | 0.005 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 161.247 |
---|---|
(<r2>)1/2 | 12.698 |