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 | -5162.023423 |
Energy at 298.15K | |
HF Energy | -5162.023423 |
Nuclear repulsion energy | 327.622296 |
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' | 3259 | 3144 | 0.99 | 101.23 | 0.28 | 0.44 |
2 | A' | 579 | 558 | 14.35 | 8.00 | 0.41 | 0.58 |
3 | A' | 324 | 312 | 61.31 | 9.95 | 0.08 | 0.15 |
4 | A' | 178 | 171 | 0.05 | 6.67 | 0.58 | 0.74 |
5 | A" | 1175 | 1134 | 72.03 | 4.62 | 0.75 | 0.86 |
6 | A" | 756 | 730 | 135.10 | 2.96 | 0.75 | 0.86 |
A | B | C |
---|---|---|
1.25370 | 0.03834 | 0.03722 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.006 | 0.839 | 0.000 |
H2 | -0.419 | 1.831 | 0.000 |
Br3 | 0.006 | -0.098 | 1.669 |
Br4 | 0.006 | -0.098 | -1.669 |
C1 | H2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.0795 | 1.9138 | 1.9138 | H2 | 1.0795 | 2.5860 | 2.5860 | Br3 | 1.9138 | 2.5860 | 3.3376 | Br4 | 1.9138 | 2.5860 | 3.3376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 116.745 | H2 | C1 | Br4 | 116.745 | |
Br3 | C1 | Br4 | 121.381 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.678 | |||
2 | H | 0.279 | |||
3 | Br | 0.200 | |||
4 | Br | 0.200 |
x | y | z | Total | |
---|---|---|---|---|
-0.589 | 0.571 | 0.000 | 0.820 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 1.611 | -0.211 | 0.000 |
y | -0.211 | 3.457 | 0.000 |
z | 0.000 | 0.000 | 8.945 |
<r2> | 229.220 |
---|---|
(<r2>)1/2 | 15.140 |