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 | -277.889666 |
Energy at 298.15K | -277.890781 |
HF Energy | -277.156370 |
Nuclear repulsion energy | 136.421770 |
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 | 1922 | 1832 | ||||
2 | A1 | 1086 | 1035 | ||||
3 | A1 | 839 | 800 | ||||
4 | A1 | 725 | 691 | ||||
5 | B1 | 775 | 739 | ||||
6 | B1 | 291 | 277 | ||||
7 | B2 | 1201 | 1145 | ||||
8 | B2 | 726 | 692 | ||||
9 | B2 | 566 | 539 |
A | B | C |
---|---|---|
0.41867 | 0.24807 | 0.15577 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.339 |
O2 | 0.000 | 0.000 | 1.533 |
Be3 | 0.000 | 0.000 | -1.507 |
O4 | 0.000 | 1.122 | -0.517 |
O5 | 0.000 | -1.122 | -0.517 |
C1 | O2 | Be3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.1946 | 1.8457 | 1.4109 | 1.4109 | O2 | 1.1946 | 3.0403 | 2.3370 | 2.3370 | Be3 | 1.8457 | 3.0403 | 1.4964 | 1.4964 | O4 | 1.4109 | 2.3370 | 1.4964 | 2.2438 | O5 | 1.4109 | 2.3370 | 1.4964 | 2.2438 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Be3 | 78.758 | C1 | O5 | Be3 | 78.758 | |
O2 | C1 | O4 | 127.326 | O2 | C1 | O5 | 127.326 | |
O4 | C1 | O5 | 105.347 | O4 | Be3 | O5 | 97.137 |