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 | -755.587890 |
Energy at 298.15K | |
HF Energy | -755.016594 |
Nuclear repulsion energy | 259.899715 |
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' | 3315 | 3164 | 8.95 | |||
2 | A' | 1096 | 1046 | 105.38 | |||
3 | A' | 952 | 909 | 90.34 | |||
4 | A' | 819 | 782 | 75.40 | |||
5 | A' | 523 | 499 | 212.69 | |||
6 | A' | 407 | 388 | 23.00 | |||
7 | A' | 354 | 338 | 0.14 | |||
8 | A' | 248 | 237 | 6.86 | |||
9 | A" | 960 | 917 | 129.27 | |||
10 | A" | 413 | 394 | 35.35 | |||
11 | A" | 274 | 261 | 23.75 | |||
12 | A" | 215i | 205i | 81.71 |
A | B | C |
---|---|---|
0.14384 | 0.13608 | 0.13407 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.175 | 0.009 | 0.000 |
O2 | -0.533 | 1.563 | 0.000 |
O3 | 1.722 | 0.097 | 0.000 |
O4 | -0.533 | -0.784 | 1.343 |
O5 | -0.533 | -0.784 | -1.343 |
H6 | 1.994 | -0.879 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.5943 | 1.8984 | 1.6002 | 1.6002 | 2.3440 | O2 | 1.5943 | 2.6895 | 2.7038 | 2.7038 | 3.5146 | O3 | 1.8984 | 2.6895 | 2.7683 | 2.7683 | 1.0134 | O4 | 1.6002 | 2.7038 | 2.7683 | 2.6853 | 2.8637 | O5 | 1.6002 | 2.7038 | 2.7683 | 2.6853 | 2.8637 | H6 | 2.3440 | 3.5146 | 1.0134 | 2.8637 | 2.8637 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 102.967 | O2 | Cl1 | O3 | 100.351 | |
O2 | Cl1 | O4 | 115.639 | O2 | Cl1 | O5 | 115.639 | |
O3 | Cl1 | O4 | 104.282 | O3 | Cl1 | O5 | 104.282 | |
O4 | Cl1 | O5 | 114.079 |