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 | -51.964492 |
Energy at 298.15K | -51.967368 |
HF Energy | -51.892795 |
Nuclear repulsion energy | 24.800485 |
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 | 2844 | 2844 | 0.07 | |||
2 | A1 | 2105 | 2105 | 22.12 | |||
3 | A1 | 1368 | 1368 | 3.39 | |||
4 | A1 | 1171 | 1171 | 3.84 | |||
5 | A1 | 736 | 736 | 3.12 | |||
6 | A2 | 1255 | 1255 | 0.00 | |||
7 | A2 | 632 | 632 | 0.00 | |||
8 | B1 | 2108 | 2108 | 54.57 | |||
9 | B1 | 804 | 804 | 2.16 | |||
10 | B2 | 2802 | 2802 | 38.10 | |||
11 | B2 | 1333 | 1333 | 205.96 | |||
12 | B2 | 531 | 531 | 41.20 |
A | B | C |
---|---|---|
6.62322 | 0.84665 | 0.81656 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.731 | -0.117 |
B2 | 0.000 | -0.731 | -0.117 |
H3 | 0.902 | 0.000 | 0.581 |
H4 | -0.902 | 0.000 | 0.581 |
H5 | 0.000 | 1.896 | 0.004 |
H6 | 0.000 | -1.896 | 0.004 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4614 | 1.3542 | 1.3542 | 1.1718 | 2.6298 | B2 | 1.4614 | 1.3542 | 1.3542 | 2.6298 | 1.1718 | H3 | 1.3542 | 1.3542 | 1.8038 | 2.1777 | 2.1777 | H4 | 1.3542 | 1.3542 | 1.8038 | 2.1777 | 2.1777 | H5 | 1.1718 | 2.6298 | 2.1777 | 2.1777 | 3.7926 | H6 | 2.6298 | 1.1718 | 2.1777 | 2.1777 | 3.7926 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H3 | 57.345 | B1 | B2 | H4 | 57.345 | |
B1 | B2 | H6 | 174.103 | B1 | H3 | B2 | 65.310 | |
B1 | H4 | B2 | 65.310 | B2 | B1 | H3 | 57.345 | |
B2 | B1 | H4 | 57.345 | B2 | B1 | H5 | 174.103 | |
H3 | B1 | H4 | 83.515 | H3 | B1 | H5 | 118.934 | |
H3 | B2 | H4 | 83.515 | H3 | B2 | H6 | 118.934 | |
H4 | B1 | H5 | 118.934 | H4 | B2 | H6 | 118.934 |