Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -277.989266 |
Energy at 298.15K | -277.990420 |
HF Energy | -277.218961 |
Nuclear repulsion energy | 137.283208 |
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 | 1911 | 1840 | ||||
2 | A1 | 1089 | 1048 | ||||
3 | A1 | 861 | 829 | ||||
4 | A1 | 759 | 730 | ||||
5 | B1 | 780 | 751 | ||||
6 | B1 | 297 | 285 | ||||
7 | B2 | 1186 | 1142 | ||||
8 | B2 | 739 | 711 | ||||
9 | B2 | 574 | 553 |
A | B | C |
---|---|---|
0.42950 | 0.24882 | 0.15755 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.340 |
O2 | 0.000 | 0.000 | 1.529 |
Be3 | 0.000 | 0.000 | -1.510 |
O4 | 0.000 | 1.108 | -0.514 |
O5 | 0.000 | -1.108 | -0.514 |
C1 | O2 | Be3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.1881 | 1.8506 | 1.3992 | 1.3992 | O2 | 1.1881 | 3.0387 | 2.3240 | 2.3240 | Be3 | 1.8506 | 3.0387 | 1.4894 | 1.4894 | O4 | 1.3992 | 2.3240 | 1.4894 | 2.2153 | O5 | 1.3992 | 2.3240 | 1.4894 | 2.2153 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Be3 | 79.613 | C1 | O5 | Be3 | 79.613 | |
O2 | C1 | O4 | 127.663 | O2 | C1 | O5 | 127.663 | |
O4 | C1 | O5 | 104.675 | O4 | Be3 | O5 | 96.100 |