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 | -755.983205 |
Energy at 298.15K | -755.987105 |
HF Energy | -755.343388 |
Nuclear repulsion energy | 288.913409 |
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' | 3456 | 3305 | 57.73 | |||
2 | A' | 1329 | 1271 | 209.86 | |||
3 | A' | 1216 | 1163 | 81.92 | |||
4 | A' | 1038 | 993 | 112.16 | |||
5 | A' | 744 | 712 | 187.64 | |||
6 | A' | 567 | 543 | 31.12 | |||
7 | A' | 544 | 520 | 16.46 | |||
8 | A' | 403 | 386 | 6.00 | |||
9 | A" | 1266 | 1211 | 270.23 | |||
10 | A" | 574 | 549 | 53.13 | |||
11 | A" | 419 | 401 | 23.13 | |||
12 | A" | 115 | 110 | 111.22 |
A | B | C |
---|---|---|
0.17686 | 0.16976 | 0.16729 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.146 | 0.010 | 0.000 |
O2 | -0.482 | 1.407 | 0.000 |
O3 | 1.519 | 0.089 | 0.000 |
O4 | -0.482 | -0.706 | 1.211 |
O5 | -0.482 | -0.706 | -1.211 |
H6 | 1.880 | -0.845 | 0.000 |
Cl1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
Cl1 | 1.4367 | 1.6665 | 1.4468 | 1.4468 | 2.1987 | O2 | 1.4367 | 2.3959 | 2.4359 | 2.4359 | 3.2632 | O3 | 1.6665 | 2.3959 | 2.4701 | 2.4701 | 1.0010 | O4 | 1.4468 | 2.4359 | 2.4701 | 2.4224 | 2.6576 | O5 | 1.4468 | 2.4359 | 2.4701 | 2.4224 | 2.6576 | H6 | 2.1987 | 3.2632 | 1.0010 | 2.6576 | 2.6576 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O3 | H6 | 108.438 | O2 | Cl1 | O3 | 100.818 | |
O2 | Cl1 | O4 | 115.294 | O2 | Cl1 | O5 | 115.294 | |
O3 | Cl1 | O4 | 104.788 | O3 | Cl1 | O5 | 104.788 | |
O4 | Cl1 | O5 | 113.682 |