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 | -1529.897177 |
Energy at 298.15K | -1529.898493 |
HF Energy | -1529.427323 |
Nuclear repulsion energy | 416.510571 |
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' | 3072 | 2947 | 18.18 | |||
2 | A' | 1722 | 1652 | 54.17 | |||
3 | A' | 1437 | 1379 | 7.93 | |||
4 | A' | 1064 | 1021 | 16.70 | |||
5 | A' | 835 | 801 | 64.38 | |||
6 | A' | 597 | 572 | 61.96 | |||
7 | A' | 414 | 397 | 2.36 | |||
8 | A' | 303 | 291 | 3.70 | |||
9 | A' | 262 | 252 | 2.90 | |||
10 | A' | 201 | 193 | 2.15 | |||
11 | A" | 1021 | 980 | 31.80 | |||
12 | A" | 688 | 660 | 89.59 | |||
13 | A" | 318 | 305 | 1.52 | |||
14 | A" | 230 | 220 | 1.84 | |||
15 | A" | 74 | 71 | 9.41 |
A | B | C |
---|---|---|
0.05727 | 0.05111 | 0.04680 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.068 | 0.012 | 0.000 |
C2 | 0.950 | -1.245 | 0.000 |
O3 | 0.508 | -2.397 | 0.000 |
Cl4 | -1.732 | -0.391 | 0.000 |
Cl5 | 0.508 | 1.007 | 1.524 |
Cl6 | 0.508 | 1.007 | -1.524 |
H7 | 2.028 | -1.018 | 0.000 |
C1 | C2 | O3 | Cl4 | Cl5 | Cl6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5353 | 2.4488 | 1.8445 | 1.8723 | 1.8723 | 2.2142 | C2 | 1.5353 | 1.2345 | 2.8152 | 2.7546 | 2.7546 | 1.1013 | O3 | 2.4488 | 1.2345 | 3.0074 | 3.7297 | 3.7297 | 2.0524 | Cl4 | 1.8445 | 2.8152 | 3.0074 | 3.0484 | 3.0484 | 3.8122 | Cl5 | 1.8723 | 2.7546 | 3.7297 | 3.0484 | 3.0473 | 2.9554 | Cl6 | 1.8723 | 2.7546 | 3.7297 | 3.0484 | 3.0473 | 2.9554 | H7 | 2.2142 | 1.1013 | 2.0524 | 3.8122 | 2.9554 | 2.9554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 123.924 | C1 | C2 | H7 | 113.208 | |
C2 | C1 | Cl4 | 112.480 | C2 | C1 | Cl5 | 107.459 | |
C2 | C1 | Cl6 | 107.459 | O3 | C2 | H7 | 122.869 | |
Cl4 | C1 | Cl5 | 110.196 | Cl4 | C1 | Cl6 | 110.196 | |
Cl5 | C1 | Cl6 | 108.932 |