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 | 2B2 |
hartrees | |
---|---|
Energy at 0K | -27.040269 |
Energy at 298.15K | -27.043065 |
HF Energy | -26.894413 |
Nuclear repulsion energy | 10.225359 |
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 | 2622 | 2564 | ||||
2 | A1 | 2152 | 2104 | ||||
3 | A1 | 1373 | 1342 | ||||
4 | A1 | 990 | 969 | ||||
5 | A2 | 809 | 791 | ||||
6 | B1 | 2742 | 2681 | ||||
7 | B1 | 1042 | 1019 | ||||
8 | B2 | 2006 | 1961 | ||||
9 | B2 | 723 | 707 |
A | B | C |
---|---|---|
5.73383 | 4.40006 | 2.99015 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.152 |
H2 | 0.000 | 0.530 | -1.041 |
H3 | 0.000 | -0.530 | -1.041 |
H4 | -1.085 | 0.000 | 0.661 |
H5 | 1.085 | 0.000 | 0.661 |
B1 | H2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
B1 | 1.3052 | 1.3052 | 1.1988 | 1.1988 | H2 | 1.3052 | 1.0605 | 2.0871 | 2.0871 | H3 | 1.3052 | 1.0605 | 2.0871 | 2.0871 | H4 | 1.1988 | 2.0871 | 2.0871 | 2.1702 | H5 | 1.1988 | 2.0871 | 2.0871 | 2.1702 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | B1 | H3 | 47.940 | H2 | B1 | H4 | 112.854 | |
H2 | B1 | H5 | 112.854 | H3 | B1 | H4 | 112.854 | |
H3 | B1 | H5 | 112.854 | H4 | B1 | H5 | 129.693 |