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 | -277.986339 |
Energy at 298.15K | -277.987475 |
HF Energy | -277.209799 |
Nuclear repulsion energy | 137.482599 |
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 | 1928 | 1855 | ||||
2 | A1 | 1102 | 1061 | ||||
3 | A1 | 860 | 828 | ||||
4 | A1 | 738 | 710 | ||||
5 | B1 | 784 | 754 | ||||
6 | B1 | 294 | 283 | ||||
7 | B2 | 1209 | 1164 | ||||
8 | B2 | 732 | 704 | ||||
9 | B2 | 574 | 553 |
A | B | C |
---|---|---|
0.42795 | 0.25070 | 0.15809 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.339 |
O2 | 0.000 | 0.000 | 1.526 |
Be3 | 0.000 | 0.000 | -1.493 |
O4 | 0.000 | 1.110 | -0.517 |
O5 | 0.000 | -1.110 | -0.517 |
C1 | O2 | Be3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.1877 | 1.8316 | 1.4012 | 1.4012 | O2 | 1.1877 | 3.0193 | 2.3251 | 2.3251 | Be3 | 1.8316 | 3.0193 | 1.4779 | 1.4779 | O4 | 1.4012 | 2.3251 | 1.4779 | 2.2193 | O5 | 1.4012 | 2.3251 | 1.4779 | 2.2193 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Be3 | 78.965 | C1 | O5 | Be3 | 78.965 | |
O2 | C1 | O4 | 127.630 | O2 | C1 | O5 | 127.630 | |
O4 | C1 | O5 | 104.740 | O4 | Be3 | O5 | 97.329 |