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 | -278.237906 |
Energy at 298.15K | -278.239101 |
HF Energy | -277.251903 |
Nuclear repulsion energy | 138.223418 |
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 | 1927 | 1844 | ||||
2 | A1 | 1139 | 1090 | ||||
3 | A1 | 870 | 833 | ||||
4 | A1 | 743 | 711 | ||||
5 | B1 | 792 | 758 | ||||
6 | B1 | 298 | 285 | ||||
7 | B2 | 1243 | 1189 | ||||
8 | B2 | 779 | 745 | ||||
9 | B2 | 586 | 561 |
A | B | C |
---|---|---|
0.43014 | 0.25452 | 0.15990 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.333 |
O2 | 0.000 | 0.000 | 1.517 |
Be3 | 0.000 | 0.000 | -1.477 |
O4 | 0.000 | 1.107 | -0.514 |
O5 | 0.000 | -1.107 | -0.514 |
C1 | O2 | Be3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.1847 | 1.8092 | 1.3937 | 1.3937 | O2 | 1.1847 | 2.9939 | 2.3136 | 2.3136 | Be3 | 1.8092 | 2.9939 | 1.4666 | 1.4666 | O4 | 1.3937 | 2.3136 | 1.4666 | 2.2137 | O5 | 1.3937 | 2.3136 | 1.4666 | 2.2137 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Be3 | 78.424 | C1 | O5 | Be3 | 78.424 | |
O2 | C1 | O4 | 127.423 | O2 | C1 | O5 | 127.423 | |
O4 | C1 | O5 | 105.153 | O4 | Be3 | O5 | 97.998 |