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 | -277.954694 |
Energy at 298.15K | -277.955793 |
HF Energy | -277.178393 |
Nuclear repulsion energy | 135.995431 |
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 | 1858 | 1817 | ||||
2 | A1 | 1060 | 1037 | ||||
3 | A1 | 831 | 812 | ||||
4 | A1 | 713 | 697 | ||||
5 | B1 | 765 | 748 | ||||
6 | B1 | 292 | 286 | ||||
7 | B2 | 1168 | 1142 | ||||
8 | B2 | 727 | 711 | ||||
9 | B2 | 556 | 543 |
A | B | C |
---|---|---|
0.41883 | 0.24522 | 0.15467 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.341 |
O2 | 0.000 | 0.000 | 1.541 |
Be3 | 0.000 | 0.000 | -1.520 |
O4 | 0.000 | 1.122 | -0.518 |
O5 | 0.000 | -1.122 | -0.518 |
C1 | O2 | Be3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.2003 | 1.8603 | 1.4128 | 1.4128 | O2 | 1.2003 | 3.0605 | 2.3450 | 2.3450 | Be3 | 1.8603 | 3.0605 | 1.5035 | 1.5035 | O4 | 1.4128 | 2.3450 | 1.5035 | 2.2434 | O5 | 1.4128 | 2.3450 | 1.5035 | 2.2434 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Be3 | 79.198 | C1 | O5 | Be3 | 79.198 | |
O2 | C1 | O4 | 127.446 | O2 | C1 | O5 | 127.446 | |
O4 | C1 | O5 | 105.107 | O4 | Be3 | O5 | 96.496 |