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 | -755.586567 |
Energy at 298.15K | |
HF Energy | -755.032661 |
Nuclear repulsion energy | 256.089331 |
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' | 3377 | 3283 | 34.76 | |||
2 | A' | 1196 | 1163 | 79.34 | |||
3 | A' | 801 | 779 | 11.67 | |||
4 | A' | 635 | 617 | 65.55 | |||
5 | A' | 537 | 522 | 55.53 | |||
6 | A' | 354 | 345 | 22.59 | |||
7 | A' | 324 | 315 | 19.41 | |||
8 | A' | 240 | 234 | 5.20 | |||
9 | A" | 811 | 789 | 23.71 | |||
10 | A" | 366 | 356 | 49.69 | |||
11 | A" | 267 | 260 | 14.96 | |||
12 | A" | 251i | 244i | 100.87 |
A | B | C |
---|---|---|
0.13553 | 0.13532 | 0.13269 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.161 | 0.016 | 0.000 |
O2 | -0.528 | 1.619 | 0.000 |
O3 | 1.684 | 0.072 | 0.000 |
O4 | -0.528 | -0.806 | 1.380 |
O5 | -0.528 | -0.806 | -1.380 |
H6 | 1.943 | -0.903 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.6450 | 1.8461 | 1.6478 | 1.6478 | 2.2962 | O2 | 1.6450 | 2.6999 | 2.7903 | 2.7903 | 3.5313 | O3 | 1.8461 | 2.6999 | 2.7515 | 2.7515 | 1.0086 | O4 | 1.6478 | 2.7903 | 2.7515 | 2.7609 | 2.8327 | O5 | 1.6478 | 2.7903 | 2.7515 | 2.7609 | 2.8327 | H6 | 2.2962 | 3.5313 | 1.0086 | 2.8327 | 2.8327 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 103.149 | O2 | Cl1 | O3 | 101.157 | |
O2 | Cl1 | O4 | 115.859 | O2 | Cl1 | O5 | 115.859 | |
O3 | Cl1 | O4 | 103.765 | O3 | Cl1 | O5 | 103.765 | |
O4 | Cl1 | O5 | 113.807 |