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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -65.868912 |
Energy at 298.15K | |
HF Energy | -65.778089 |
Nuclear repulsion energy | 31.849384 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3118 | 3118 | 11.17 | |||
2 | A' | 3015 | 3015 | 3.73 | |||
3 | A' | 2624 | 2624 | 98.63 | |||
4 | A' | 1500 | 1500 | 1.10 | |||
5 | A' | 1345 | 1345 | 60.40 | |||
6 | A' | 1273 | 1273 | 19.08 | |||
7 | A' | 1104 | 1104 | 68.12 | |||
8 | A' | 982 | 982 | 13.02 | |||
9 | A' | 559 | 559 | 0.81 | |||
10 | A" | 3170 | 3170 | 14.22 | |||
11 | A" | 2697 | 2697 | 135.23 | |||
12 | A" | 1457 | 1457 | 2.82 | |||
13 | A" | 1076 | 1076 | 18.60 | |||
14 | A" | 688 | 688 | 0.63 | |||
15 | A" | 165 | 165 | 1.41 |
A | B | C |
---|---|---|
3.22305 | 0.71908 | 0.65715 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.019 | -0.683 | 0.000 |
B2 | -0.019 | 0.873 | 0.000 |
H3 | 1.052 | -0.947 | 0.000 |
H4 | -0.439 | -1.145 | 0.894 |
H5 | -0.439 | -1.145 | -0.894 |
H6 | 0.015 | 1.486 | -1.023 |
H7 | 0.015 | 1.486 | 1.023 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5557 | 1.1031 | 1.0903 | 1.0903 | 2.3980 | 2.3980 | B2 | 1.5557 | 2.1117 | 2.2467 | 2.2467 | 1.1932 | 1.1932 | H3 | 1.1031 | 2.1117 | 1.7495 | 1.7495 | 2.8357 | 2.8357 | H4 | 1.0903 | 2.2467 | 1.7495 | 1.7872 | 3.2866 | 2.6730 | H5 | 1.0903 | 2.2467 | 1.7495 | 1.7872 | 2.6730 | 3.2866 | H6 | 2.3980 | 1.1932 | 2.8357 | 3.2866 | 2.6730 | 2.0464 | H7 | 2.3980 | 1.1932 | 2.8357 | 2.6730 | 3.2866 | 2.0464 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.906 | C1 | B2 | H7 | 120.906 | |
B2 | C1 | H3 | 103.864 | B2 | C1 | H4 | 115.095 | |
B2 | C1 | H5 | 115.095 | H3 | C1 | H4 | 105.807 | |
H3 | C1 | H5 | 105.807 | H4 | C1 | H5 | 110.084 | |
H6 | B2 | H7 | 118.084 |