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 | -278.187994 |
Energy at 298.15K | -278.189169 |
HF Energy | -277.255088 |
Nuclear repulsion energy | 137.643098 |
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 | 1898 | 1841 | ||||
2 | A1 | 1117 | 1083 | ||||
3 | A1 | 865 | 839 | ||||
4 | A1 | 740 | 717 | ||||
5 | B1 | 788 | 764 | ||||
6 | B1 | 299 | 290 | ||||
7 | B2 | 1211 | 1175 | ||||
8 | B2 | 767 | 744 | ||||
9 | B2 | 575 | 557 |
A | B | C |
---|---|---|
0.42937 | 0.25106 | 0.15842 |
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 | 1.525 |
Be3 | 0.000 | 0.000 | -1.495 |
O4 | 0.000 | 1.108 | -0.515 |
O5 | 0.000 | -1.108 | -0.515 |
C1 | O2 | Be3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.1887 | 1.8311 | 1.3972 | 1.3972 | O2 | 1.1887 | 3.0199 | 2.3215 | 2.3215 | Be3 | 1.8311 | 3.0199 | 1.4789 | 1.4789 | O4 | 1.3972 | 2.3215 | 1.4789 | 2.2157 | O5 | 1.3972 | 2.3215 | 1.4789 | 2.2157 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Be3 | 79.031 | C1 | O5 | Be3 | 79.031 | |
O2 | C1 | O4 | 127.541 | O2 | C1 | O5 | 127.541 | |
O4 | C1 | O5 | 104.917 | O4 | Be3 | O5 | 97.021 |