Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 2B2 |
hartrees | |
---|---|
Energy at 0K | -27.034740 |
Energy at 298.15K | -27.037549 |
HF Energy | -26.893106 |
Nuclear repulsion energy | 10.204254 |
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 | 2640 | 2640 | ||||
2 | A1 | 2182 | 2182 | ||||
3 | A1 | 1364 | 1364 | ||||
4 | A1 | 991 | 991 | ||||
5 | A2 | 834 | 834 | ||||
6 | B1 | 2763 | 2763 | ||||
7 | B1 | 1053 | 1053 | ||||
8 | B2 | 2005 | 2005 | ||||
9 | B2 | 741 | 741 |
A | B | C |
---|---|---|
5.69869 | 4.38333 | 2.98475 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.151 |
H2 | 0.000 | 0.536 | -1.041 |
H3 | 0.000 | -0.536 | -1.041 |
H4 | -1.087 | 0.000 | 0.663 |
H5 | 1.087 | 0.000 | 0.663 |
B1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
B1 | 1.3067 | 1.3067 | 1.2013 | 1.2013 | H2 | 1.3067 | 1.0710 | 2.0909 | 2.0909 | H3 | 1.3067 | 1.0710 | 2.0909 | 2.0909 | H4 | 1.2013 | 2.0909 | 2.0909 | 2.1733 | H5 | 1.2013 | 2.0909 | 2.0909 | 2.1733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 48.387 | H2 | B1 | H4 | 112.890 | |
H2 | B1 | H5 | 112.890 | H3 | B1 | H4 | 112.890 | |
H3 | B1 | H5 | 112.890 | H4 | B1 | H5 | 129.519 |