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 | -3530.536933 |
Energy at 298.15K | |
HF Energy | -3529.860983 |
Nuclear repulsion energy | 393.336843 |
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' | 3244 | 3075 | 0.06 | |||
2 | A' | 1237 | 1173 | 49.88 | |||
3 | A' | 766 | 726 | 103.90 | |||
4 | A' | 620 | 587 | 13.83 | |||
5 | A' | 339 | 321 | 0.28 | |||
6 | A' | 227 | 215 | 0.06 | |||
7 | A" | 1290 | 1223 | 30.40 | |||
8 | A" | 815 | 772 | 114.09 | |||
9 | A" | 221 | 209 | 0.07 |
A | B | C |
---|---|---|
0.10804 | 0.06013 | 0.03968 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.668 | -0.142 | 0.000 |
H2 | -1.572 | 0.448 | 0.000 |
Br3 | 0.809 | 1.120 | 0.000 |
Cl4 | -0.668 | -1.141 | 1.466 |
Cl5 | -0.668 | -1.141 | -1.466 |
C1 | H2 | Br3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0798 | 1.9423 | 1.7736 | 1.7736 | H2 | 1.0798 | 2.4739 | 2.3431 | 2.3431 | Br3 | 1.9423 | 2.4739 | 3.0720 | 3.0720 | Cl4 | 1.7736 | 2.3431 | 3.0720 | 2.9317 | Cl5 | 1.7736 | 2.3431 | 3.0720 | 2.9317 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 106.365 | H2 | C1 | Cl4 | 107.918 | |
H2 | C1 | Cl5 | 107.918 | Br3 | C1 | Cl4 | 111.450 | |
Br3 | C1 | Cl5 | 111.450 | Cl4 | C1 | Cl5 | 111.477 |