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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -934.887992 |
Energy at 298.15K | -934.889560 |
Nuclear repulsion energy | 219.640190 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1627 | 1577 | ||||
2 | A1 | 818 | 793 | ||||
3 | A1 | 649 | 629 | ||||
4 | A1 | 405 | 393 | ||||
5 | B1 | 719 | 698 | ||||
6 | B1 | 108 | 105 | ||||
7 | B2 | 699 | 678 | ||||
8 | B2 | 613 | 594 | ||||
9 | B2 | 365 | 354 |
A | B | C |
---|---|---|
0.37124 | 0.08182 | 0.06705 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.126 |
O2 | 0.000 | 0.000 | -2.375 |
Ca3 | 0.000 | 0.000 | 1.558 |
O4 | 0.000 | 1.191 | -0.338 |
O5 | 0.000 | -1.191 | -0.338 |
C1 | O2 | Ca3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.2488 | 2.6836 | 1.4285 | 1.4285 | O2 | 1.2488 | 3.9324 | 2.3598 | 2.3598 | Ca3 | 2.6836 | 3.9324 | 2.2388 | 2.2388 | O4 | 1.4285 | 2.3598 | 2.2388 | 2.3828 | O5 | 1.4285 | 2.3598 | 2.2388 | 2.3828 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | Ca3 | 180.000 | O2 | C1 | O4 | 123.487 | |
O2 | C1 | O5 | 123.487 | Ca3 | C1 | O4 | 56.513 | |
Ca3 | C1 | O5 | 56.513 | O4 | C1 | O5 | 113.026 |