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 | -51.889451 |
Energy at 298.15K | |
HF Energy | -51.626372 |
Nuclear repulsion energy | 24.857901 |
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 | 2855 | 2855 | 0.08 | |||
2 | A1 | 2146 | 2146 | 16.37 | |||
3 | A1 | 1365 | 1365 | 3.30 | |||
4 | A1 | 1118 | 1118 | 1.98 | |||
5 | A1 | 739 | 739 | 3.82 | |||
6 | A2 | 1351 | 1351 | 0.00 | |||
7 | A2 | 687 | 687 | 0.00 | |||
8 | B1 | 2146 | 2146 | 44.23 | |||
9 | B1 | 805 | 805 | 2.09 | |||
10 | B2 | 2816 | 2816 | 37.28 | |||
11 | B2 | 1415 | 1415 | 215.43 | |||
12 | B2 | 561 | 561 | 26.79 |
A | B | C |
---|---|---|
6.78376 | 0.84681 | 0.81573 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.732 | -0.115 |
B2 | 0.000 | -0.732 | -0.115 |
H3 | 0.897 | 0.000 | 0.566 |
H4 | -0.897 | 0.000 | 0.566 |
H5 | 0.000 | 1.897 | 0.009 |
H6 | 0.000 | -1.897 | 0.009 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4636 | 1.3428 | 1.3428 | 1.1716 | 2.6315 | B2 | 1.4636 | 1.3428 | 1.3428 | 2.6315 | 1.1716 | H3 | 1.3428 | 1.3428 | 1.7939 | 2.1707 | 2.1707 | H4 | 1.3428 | 1.3428 | 1.7939 | 2.1707 | 2.1707 | H5 | 1.1716 | 2.6315 | 2.1707 | 2.1707 | 3.7936 | H6 | 2.6315 | 1.1716 | 2.1707 | 2.1707 | 3.7936 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H3 | 56.976 | B1 | B2 | H4 | 56.976 | |
B1 | B2 | H6 | 173.926 | B1 | H3 | B2 | 66.048 | |
B1 | H4 | B2 | 66.048 | B2 | B1 | H3 | 56.976 | |
B2 | B1 | H4 | 56.976 | B2 | B1 | H5 | 173.926 | |
H3 | B1 | H4 | 83.824 | H3 | B1 | H5 | 119.230 | |
H3 | B2 | H4 | 83.824 | H3 | B2 | H6 | 119.230 | |
H4 | B1 | H5 | 119.230 | H4 | B2 | H6 | 119.230 |