Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A |
hartrees | |
---|---|
Energy at 0K | -760.129725 |
Energy at 298.15K | -760.133662 |
HF Energy | -759.145272 |
Nuclear repulsion energy | 289.320964 |
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' | 3808 | 3633 | 127.62 | |||
2 | A' | 1287 | 1228 | 150.62 | |||
3 | A' | 1175 | 1121 | 156.60 | |||
4 | A' | 975 | 930 | 106.78 | |||
5 | A' | 712 | 679 | 156.38 | |||
6 | A' | 546 | 520 | 27.65 | |||
7 | A' | 522 | 498 | 11.92 | |||
8 | A' | 392 | 374 | 4.73 | |||
9 | A" | 1183 | 1129 | 282.70 | |||
10 | A" | 553 | 528 | 44.31 | |||
11 | A" | 407 | 388 | 18.90 | |||
12 | A" | 191 | 182 | 84.16 |
A | B | C |
---|---|---|
0.17752 | 0.16984 | 0.16735 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.144 | 0.012 | 0.000 |
O2 | -0.482 | 1.406 | 0.000 |
O3 | 1.527 | 0.081 | 0.000 |
O4 | -0.482 | -0.703 | 1.209 |
O5 | -0.482 | -0.703 | -1.209 |
H6 | 1.810 | -0.845 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4340 | 1.6733 | 1.4448 | 1.4448 | 2.1339 | O2 | 1.4340 | 2.4070 | 2.4310 | 2.4310 | 3.2125 | O3 | 1.6733 | 2.4070 | 2.4730 | 2.4730 | 0.9684 | O4 | 1.4448 | 2.4310 | 2.4730 | 2.4176 | 2.5952 | O5 | 1.4448 | 2.4310 | 2.4730 | 2.4176 | 2.5952 | H6 | 2.1339 | 3.2125 | 0.9684 | 2.5952 | 2.5952 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 104.581 | O2 | Cl1 | O3 | 101.261 | |
O2 | Cl1 | O4 | 115.226 | O2 | Cl1 | O5 | 115.226 | |
O3 | Cl1 | O4 | 104.723 | O3 | Cl1 | O5 | 104.723 | |
O4 | Cl1 | O5 | 113.582 |