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 | -3529.814250 |
Energy at 298.15K | |
HF Energy | -3529.814250 |
Nuclear repulsion energy | 395.679344 |
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' | 3393 | 3069 | 0.08 | 62.13 | 0.29 | 0.45 |
2 | A' | 1342 | 1214 | 59.07 | 7.28 | 0.65 | 0.79 |
3 | A' | 812 | 734 | 137.44 | 12.29 | 0.74 | 0.85 |
4 | A' | 655 | 592 | 13.64 | 15.01 | 0.06 | 0.12 |
5 | A' | 360 | 326 | 0.16 | 8.59 | 0.26 | 0.41 |
6 | A' | 244 | 221 | 0.04 | 5.75 | 0.58 | 0.73 |
7 | A" | 1393 | 1260 | 35.06 | 5.47 | 0.75 | 0.86 |
8 | A" | 859 | 777 | 156.07 | 9.42 | 0.75 | 0.86 |
9 | A" | 237 | 215 | 0.05 | 4.47 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.10953 | 0.06077 | 0.04014 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.663 | -0.142 | 0.000 |
H2 | -1.564 | 0.435 | 0.000 |
Br3 | 0.803 | 1.115 | 0.000 |
Cl4 | -0.663 | -1.135 | 1.456 |
Cl5 | -0.663 | -1.135 | -1.456 |
C1 | H2 | Br3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0695 | 1.9311 | 1.7625 | 1.7625 | H2 | 1.0695 | 2.4622 | 2.3232 | 2.3232 | Br3 | 1.9311 | 2.4622 | 3.0550 | 3.0550 | Cl4 | 1.7625 | 2.3232 | 3.0550 | 2.9118 | Cl5 | 1.7625 | 2.3232 | 3.0550 | 2.9118 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 106.737 | H2 | C1 | Cl4 | 107.707 | |
H2 | C1 | Cl5 | 107.707 | Br3 | C1 | Cl4 | 111.521 | |
Br3 | C1 | Cl5 | 111.521 | Cl4 | C1 | Cl5 | 111.385 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.398 | |||
2 | H | 0.339 | |||
3 | Br | 0.051 | |||
4 | Cl | 0.004 | |||
5 | Cl | 0.004 |
x | y | z | Total | |
---|---|---|---|---|
-0.955 | 0.858 | 0.000 | 1.283 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 5.368 | 1.819 | 0.000 |
y | 1.819 | 6.855 | 0.000 |
z | 0.000 | 0.000 | 7.160 |