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 | -51.842264 |
Energy at 298.15K | -51.844990 |
HF Energy | -51.609655 |
Nuclear repulsion energy | 24.932284 |
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 | 2915 | 2716 | 0.08 | |||
2 | A1 | 2211 | 2060 | 25.53 | |||
3 | A1 | 1393 | 1297 | 2.27 | |||
4 | A1 | 1158 | 1079 | 1.10 | |||
5 | A1 | 721 | 672 | 3.95 | |||
6 | A2 | 1399 | 1303 | 0.00 | |||
7 | A2 | 546 | 509 | 0.00 | |||
8 | B1 | 2221 | 2069 | 56.63 | |||
9 | B1 | 800 | 746 | 3.10 | |||
10 | B2 | 2872 | 2675 | 44.60 | |||
11 | B2 | 1460 | 1360 | 223.01 | |||
12 | B2 | 404 | 376 | 25.39 |
A | B | C |
---|---|---|
6.89915 | 0.85065 | 0.81660 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.731 | -0.112 |
B2 | 0.000 | -0.731 | -0.112 |
H3 | 0.900 | 0.000 | 0.541 |
H4 | -0.900 | 0.000 | 0.541 |
H5 | 0.000 | 1.893 | 0.021 |
H6 | 0.000 | -1.893 | 0.021 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4628 | 1.3311 | 1.3311 | 1.1691 | 2.6276 | B2 | 1.4628 | 1.3311 | 1.3311 | 2.6276 | 1.1691 | H3 | 1.3311 | 1.3311 | 1.8001 | 2.1595 | 2.1595 | H4 | 1.3311 | 1.3311 | 1.8001 | 2.1595 | 2.1595 | H5 | 1.1691 | 2.6276 | 2.1595 | 2.1595 | 3.7857 | H6 | 2.6276 | 1.1691 | 2.1595 | 2.1595 | 3.7857 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H3 | 56.668 | B1 | B2 | H4 | 56.668 | |
B1 | B2 | H6 | 173.451 | B1 | H3 | B2 | 66.663 | |
B1 | H4 | B2 | 66.663 | B2 | B1 | H3 | 56.668 | |
B2 | B1 | H4 | 56.668 | B2 | B1 | H5 | 173.451 | |
H3 | B1 | H4 | 85.093 | H3 | B1 | H5 | 119.336 | |
H3 | B2 | H4 | 85.093 | H3 | B2 | H6 | 119.336 | |
H4 | B1 | H5 | 119.336 | H4 | B2 | H6 | 119.336 |