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 | -51.803095 |
Energy at 298.15K | -51.805908 |
HF Energy | -51.607329 |
Nuclear repulsion energy | 24.911324 |
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 | 2920 | 2735 | 0.35 | |||
2 | A1 | 2221 | 2080 | 16.80 | |||
3 | A1 | 1391 | 1303 | 2.41 | |||
4 | A1 | 1163 | 1090 | 1.83 | |||
5 | A1 | 735 | 688 | 0.26 | |||
6 | A2 | 1415 | 1325 | 0.00 | |||
7 | A2 | 597 | 559 | 0.00 | |||
8 | B1 | 2234 | 2093 | 59.75 | |||
9 | B1 | 810 | 758 | 4.28 | |||
10 | B2 | 2880 | 2697 | 35.64 | |||
11 | B2 | 1464 | 1371 | 215.59 | |||
12 | B2 | 455 | 426 | 25.46 |
A | B | C |
---|---|---|
6.90180 | 0.84806 | 0.81522 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.733 | -0.114 |
B2 | 0.000 | -0.733 | -0.114 |
H3 | 0.897 | 0.000 | 0.547 |
H4 | -0.897 | 0.000 | 0.547 |
H5 | 0.000 | 1.894 | 0.026 |
H6 | 0.000 | -1.894 | 0.026 |
B1 | B2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.4656 | 1.3337 | 1.3337 | 1.1699 | 2.6308 | B2 | 1.4656 | 1.3337 | 1.3337 | 2.6308 | 1.1699 | H3 | 1.3337 | 1.3337 | 1.7939 | 2.1597 | 2.1597 | H4 | 1.3337 | 1.3337 | 1.7939 | 2.1597 | 2.1597 | H5 | 1.1699 | 2.6308 | 2.1597 | 2.1597 | 3.7886 | H6 | 2.6308 | 1.1699 | 2.1597 | 2.1597 | 3.7886 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | H3 | 56.671 | B1 | B2 | H4 | 56.671 | |
B1 | B2 | H6 | 173.124 | B1 | H3 | B2 | 66.657 | |
B1 | H4 | B2 | 66.657 | B2 | B1 | H3 | 56.671 | |
B2 | B1 | H4 | 56.671 | B2 | B1 | H5 | 173.124 | |
H3 | B1 | H4 | 84.522 | H3 | B1 | H5 | 119.086 | |
H3 | B2 | H4 | 84.522 | H3 | B2 | H6 | 119.086 | |
H4 | B1 | H5 | 119.086 | H4 | B2 | H6 | 119.086 |