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 | -277.861442 |
Energy at 298.15K | -277.862571 |
HF Energy | -277.143613 |
Nuclear repulsion energy | 136.869980 |
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 | 1930 | 1857 | ||||
2 | A1 | 1118 | 1076 | ||||
3 | A1 | 858 | 826 | ||||
4 | A1 | 741 | 713 | ||||
5 | B1 | 775 | 746 | ||||
6 | B1 | 295 | 284 | ||||
7 | B2 | 1237 | 1190 | ||||
8 | B2 | 758 | 729 | ||||
9 | B2 | 566 | 545 |
A | B | C |
---|---|---|
0.42226 | 0.24934 | 0.15677 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.336 |
O2 | 0.000 | 0.000 | 1.534 |
Be3 | 0.000 | 0.000 | -1.490 |
O4 | 0.000 | 1.117 | -0.520 |
O5 | 0.000 | -1.117 | -0.520 |
C1 | O2 | Be3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.1977 | 1.8260 | 1.4075 | 1.4075 | O2 | 1.1977 | 3.0237 | 2.3380 | 2.3380 | Be3 | 1.8260 | 3.0237 | 1.4794 | 1.4794 | O4 | 1.4075 | 2.3380 | 1.4794 | 2.2343 | O5 | 1.4075 | 2.3380 | 1.4794 | 2.2343 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Be3 | 78.430 | C1 | O5 | Be3 | 78.430 | |
O2 | C1 | O4 | 127.466 | O2 | C1 | O5 | 127.466 | |
O4 | C1 | O5 | 105.068 | O4 | Be3 | O5 | 98.072 |