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 | -51.854383 |
Energy at 298.15K | -51.857206 |
HF Energy | -51.618588 |
Nuclear repulsion energy | 24.704588 |
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 | 2836 | 2706 | 0.09 | |||
2 | A1 | 2107 | 2010 | 22.14 | |||
3 | A1 | 1353 | 1291 | 3.39 | |||
4 | A1 | 1131 | 1079 | 4.76 | |||
5 | A1 | 734 | 701 | 3.16 | |||
6 | A2 | 1300 | 1241 | 0.00 | |||
7 | A2 | 605 | 577 | 0.00 | |||
8 | B1 | 2105 | 2008 | 56.99 | |||
9 | B1 | 806 | 769 | 1.93 | |||
10 | B2 | 2796 | 2668 | 36.57 | |||
11 | B2 | 1375 | 1312 | 212.86 | |||
12 | B2 | 472 | 451 | 32.73 |
A | B | C |
---|---|---|
6.67116 | 0.83721 | 0.80586 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.737 | -0.115 |
B2 | 0.000 | -0.737 | -0.115 |
H3 | 0.906 | 0.000 | 0.569 |
H4 | -0.906 | 0.000 | 0.569 |
H5 | 0.000 | 1.905 | 0.008 |
H6 | 0.000 | -1.905 | 0.008 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4731 | 1.3533 | 1.3533 | 1.1754 | 2.6449 | B2 | 1.4731 | 1.3533 | 1.3533 | 2.6449 | 1.1754 | H3 | 1.3533 | 1.3533 | 1.8123 | 2.1831 | 2.1831 | H4 | 1.3533 | 1.3533 | 1.8123 | 2.1831 | 2.1831 | H5 | 1.1754 | 2.6449 | 2.1831 | 2.1831 | 3.8109 | H6 | 2.6449 | 1.1754 | 2.1831 | 2.1831 | 3.8109 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H3 | 57.025 | B1 | B2 | H4 | 57.025 | |
B1 | B2 | H6 | 173.963 | B1 | H3 | B2 | 65.951 | |
B1 | H4 | B2 | 65.951 | B2 | B1 | H3 | 57.025 | |
B2 | B1 | H4 | 57.025 | B2 | B1 | H5 | 173.963 | |
H3 | B1 | H4 | 84.075 | H3 | B1 | H5 | 119.217 | |
H3 | B2 | H4 | 84.075 | H3 | B2 | H6 | 119.217 | |
H4 | B1 | H5 | 119.217 | H4 | B2 | H6 | 119.217 |