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 | -27.034291 |
Energy at 298.15K | -27.037098 |
HF Energy | -26.893111 |
Nuclear repulsion energy | 10.205649 |
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 | 2641 | 2517 | ||||
2 | A1 | 2183 | 2081 | ||||
3 | A1 | 1365 | 1301 | ||||
4 | A1 | 992 | 945 | ||||
5 | A2 | 822 | 784 | ||||
6 | B1 | 2765 | 2635 | ||||
7 | B1 | 1053 | 1004 | ||||
8 | B2 | 2003 | 1909 | ||||
9 | B2 | 741 | 706 |
A | B | C |
---|---|---|
5.70034 | 4.38446 | 2.98562 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.151 |
H2 | 0.000 | 0.535 | -1.041 |
H3 | 0.000 | -0.535 | -1.041 |
H4 | -1.086 | 0.000 | 0.663 |
H5 | 1.086 | 0.000 | 0.663 |
B1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
B1 | 1.3065 | 1.3065 | 1.2012 | 1.2012 | H2 | 1.3065 | 1.0709 | 2.0907 | 2.0907 | H3 | 1.3065 | 1.0709 | 2.0907 | 2.0907 | H4 | 1.2012 | 2.0907 | 2.0907 | 2.1730 | H5 | 1.2012 | 2.0907 | 2.0907 | 2.1730 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 48.392 | H2 | B1 | H4 | 112.895 | |
H2 | B1 | H5 | 112.895 | H3 | B1 | H4 | 112.895 | |
H3 | B1 | H5 | 112.895 | H4 | B1 | H5 | 129.506 |