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 | -379.697310 |
Energy at 298.15K | -379.702927 |
HF Energy | -379.533181 |
Nuclear repulsion energy | 58.616989 |
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 | 3203 | 3058 | 8.08 | |||
2 | A | 3111 | 2971 | 12.83 | |||
3 | A | 2267 | 2164 | 76.44 | |||
4 | A | 1578 | 1507 | 8.52 | |||
5 | A | 1429 | 1364 | 0.22 | |||
6 | A | 1138 | 1087 | 27.47 | |||
7 | A | 1035 | 989 | 49.41 | |||
8 | A | 759 | 724 | 2.78 | |||
9 | A | 651 | 622 | 3.20 | |||
10 | A | 3198 | 3054 | 5.97 | |||
11 | A | 2266 | 2164 | 108.16 | |||
12 | A | 1579 | 1508 | 8.67 | |||
13 | A | 1082 | 1033 | 23.50 | |||
14 | A | 720 | 687 | 3.97 | |||
15 | A | 229 | 219 | 3.57 |
A | B | C |
---|---|---|
2.34663 | 0.37021 | 0.36572 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.071 | 1.231 | 0.000 |
P2 | 0.071 | -0.695 | 0.000 |
H3 | -0.938 | 1.646 | 0.000 |
H4 | 0.607 | 1.574 | 0.887 |
H5 | 0.607 | 1.574 | -0.887 |
H6 | -0.885 | -0.879 | -1.065 |
H7 | -0.885 | -0.879 | 1.065 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.9264 | 1.0914 | 1.0922 | 1.0922 | 2.5498 | 2.5498 | P2 | 1.9264 | 2.5495 | 2.4950 | 2.4950 | 1.4425 | 1.4425 | H3 | 1.0914 | 2.5495 | 1.7840 | 1.7840 | 2.7411 | 2.7411 | H4 | 1.0922 | 2.4950 | 1.7840 | 1.7749 | 3.4723 | 2.8771 | H5 | 1.0922 | 2.4950 | 1.7840 | 1.7749 | 2.8771 | 3.4723 | H6 | 2.5498 | 1.4425 | 2.7411 | 3.4723 | 2.8771 | 2.1291 | H7 | 2.5498 | 1.4425 | 2.7411 | 2.8771 | 3.4723 | 2.1291 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.338 | C1 | P2 | H7 | 97.338 | |
P2 | C1 | H3 | 112.333 | P2 | C1 | H4 | 108.298 | |
P2 | C1 | H5 | 108.298 | H3 | C1 | H4 | 109.571 | |
H3 | C1 | H5 | 109.571 | H4 | C1 | H5 | 108.691 | |
H6 | P2 | H7 | 95.125 |
Electronic state