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 | -51.854416 |
Energy at 298.15K | -51.857097 |
HF Energy | -51.609514 |
Nuclear repulsion energy | 24.858670 |
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 | 2878 | 2878 | ||||
2 | A1 | 2185 | 2185 | ||||
3 | A1 | 1368 | 1368 | ||||
4 | A1 | 1144 | 1144 | ||||
5 | A1 | 709 | 709 | ||||
6 | A2 | 1380 | 1380 | ||||
7 | A2 | 529 | 529 | ||||
8 | B1 | 2190 | 2190 | ||||
9 | B1 | 791 | 791 | ||||
10 | B2 | 2835 | 2835 | ||||
11 | B2 | 1443 | 1443 | ||||
12 | B2 | 383 | 383 |
A | B | C |
---|---|---|
6.87002 | 0.84471 | 0.81116 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.735 | -0.115 |
B2 | 0.000 | -0.735 | -0.115 |
H3 | 0.902 | 0.000 | 0.542 |
H4 | -0.902 | 0.000 | 0.542 |
H5 | 0.000 | 1.897 | 0.035 |
H6 | 0.000 | -1.897 | 0.035 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4696 | 1.3361 | 1.3361 | 1.1720 | 2.6362 | B2 | 1.4696 | 1.3361 | 1.3361 | 2.6362 | 1.1720 | H3 | 1.3361 | 1.3361 | 1.8038 | 2.1607 | 2.1607 | H4 | 1.3361 | 1.3361 | 1.8038 | 2.1607 | 2.1607 | H5 | 1.1720 | 2.6362 | 2.1607 | 2.1607 | 3.7942 | H6 | 2.6362 | 1.1720 | 2.1607 | 2.1607 | 3.7942 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H3 | 56.635 | B1 | B2 | H4 | 56.635 | |
B1 | B2 | H6 | 172.610 | B1 | H3 | B2 | 66.730 | |
B1 | H4 | B2 | 66.730 | B2 | B1 | H3 | 56.635 | |
B2 | B1 | H4 | 56.635 | B2 | B1 | H5 | 172.610 | |
H3 | B1 | H4 | 84.915 | H3 | B1 | H5 | 118.826 | |
H3 | B2 | H4 | 84.915 | H3 | B2 | H6 | 118.826 | |
H4 | B1 | H5 | 118.826 | H4 | B2 | H6 | 118.826 |