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 | -277.995389 |
Energy at 298.15K | -277.996477 |
HF Energy | -277.207637 |
Nuclear repulsion energy | 136.878927 |
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 | 1887 | 1830 | ||||
2 | A1 | 1086 | 1053 | ||||
3 | A1 | 828 | 803 | ||||
4 | A1 | 720 | 699 | ||||
5 | B1 | 765 | 742 | ||||
6 | B1 | 292 | 283 | ||||
7 | B2 | 1187 | 1152 | ||||
8 | B2 | 687 | 666 | ||||
9 | B2 | 562 | 545 |
A | B | C |
---|---|---|
0.42209 | 0.24938 | 0.15676 |
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 | 1.532 |
Be3 | 0.000 | 0.000 | -1.491 |
O4 | 0.000 | 1.117 | -0.520 |
O5 | 0.000 | -1.117 | -0.520 |
C1 | O2 | Be3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.1925 | 1.8308 | 1.4099 | 1.4099 | O2 | 1.1925 | 3.0233 | 2.3369 | 2.3369 | Be3 | 1.8308 | 3.0233 | 1.4802 | 1.4802 | O4 | 1.4099 | 2.3369 | 1.4802 | 2.2347 | O5 | 1.4099 | 2.3369 | 1.4802 | 2.2347 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Be3 | 78.569 | C1 | O5 | Be3 | 78.569 | |
O2 | C1 | O4 | 127.582 | O2 | C1 | O5 | 127.582 | |
O4 | C1 | O5 | 104.837 | O4 | Be3 | O5 | 98.025 |