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 | -463.178881 |
Energy at 298.15K | -463.173751 |
HF Energy | -462.074725 |
Nuclear repulsion energy | 191.659869 |
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 | 2000 | 2000 | 728.57 | |||
2 | A1 | 1047 | 1047 | 102.62 | |||
3 | A1 | 908 | 908 | 38.11 | |||
4 | A1 | 582 | 582 | 120.30 | |||
5 | B1 | 937 | 937 | 65.01 | |||
6 | B1 | 179 | 179 | 53.75 | |||
7 | B2 | 1254 | 1254 | 678.25 | |||
8 | B2 | 761 | 761 | 0.71 | |||
9 | B2 | 541 | 541 | 9.38 |
A | B | C |
---|---|---|
0.39901 | 0.13794 | 0.10250 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.705 |
O2 | 0.000 | 0.000 | -1.889 |
Mg3 | 0.000 | 0.000 | 1.535 |
O4 | 0.000 | 1.105 | 0.058 |
O5 | 0.000 | -1.105 | 0.058 |
C1 | O2 | Mg3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.1837 | 2.2401 | 1.3426 | 1.3426 | O2 | 1.1837 | 3.4238 | 2.2384 | 2.2384 | Mg3 | 2.2401 | 3.4238 | 1.8443 | 1.8443 | O4 | 1.3426 | 2.2384 | 1.8443 | 2.2093 | O5 | 1.3426 | 2.2384 | 1.8443 | 2.2093 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | Mg3 | 87.846 | C1 | O5 | Mg3 | 87.846 | |
O2 | C1 | O4 | 124.641 | O2 | C1 | O5 | 124.641 | |
O4 | C1 | O5 | 110.719 | O4 | Mg3 | O5 | 73.589 |