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 | -475.722219 |
Energy at 298.15K | -475.726598 |
HF Energy | -475.476219 |
Nuclear repulsion energy | 96.987055 |
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 | 3200 | 3041 | 4.44 | |||
2 | A1 | 1559 | 1481 | 2.82 | |||
3 | A1 | 1162 | 1104 | 2.69 | |||
4 | A1 | 1105 | 1050 | 4.04 | |||
5 | A1 | 574 | 546 | 17.40 | |||
6 | A2 | 3290 | 3126 | 0.00 | |||
7 | A2 | 1254 | 1192 | 0.00 | |||
8 | A2 | 902 | 857 | 0.00 | |||
9 | B1 | 3307 | 3142 | 5.71 | |||
10 | B1 | 928 | 882 | 5.63 | |||
11 | B1 | 881 | 837 | 0.64 | |||
12 | B2 | 3194 | 3035 | 5.15 | |||
13 | B2 | 1540 | 1464 | 2.91 | |||
14 | B2 | 1121 | 1065 | 41.53 | |||
15 | B2 | 586 | 557 | 1.90 |
A | B | C |
---|---|---|
0.72912 | 0.31385 | 0.24071 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.929 |
C2 | 0.000 | 0.744 | -0.865 |
C3 | 0.000 | -0.744 | -0.865 |
H4 | -0.918 | 1.264 | -1.122 |
H5 | 0.918 | 1.264 | -1.122 |
H6 | 0.918 | -1.264 | -1.122 |
H7 | -0.918 | -1.264 | -1.122 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.9422 | 1.9422 | 2.5788 | 2.5788 | 2.5788 | 2.5788 | C2 | 1.9422 | 1.4876 | 1.0865 | 1.0865 | 2.2230 | 2.2230 | C3 | 1.9422 | 1.4876 | 2.2230 | 2.2230 | 1.0865 | 1.0865 | H4 | 2.5788 | 1.0865 | 2.2230 | 1.8369 | 3.1251 | 2.5283 | H5 | 2.5788 | 1.0865 | 2.2230 | 1.8369 | 2.5283 | 3.1251 | H6 | 2.5788 | 2.2230 | 1.0865 | 3.1251 | 2.5283 | 1.8369 | H7 | 2.5788 | 2.2230 | 1.0865 | 2.5283 | 3.1251 | 1.8369 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 67.482 | S1 | C2 | H4 | 113.718 | |
S1 | C2 | H5 | 113.718 | S1 | C3 | C2 | 67.482 | |
S1 | C3 | H6 | 113.718 | S1 | C3 | H7 | 113.718 | |
C2 | S1 | C3 | 45.035 | C2 | C3 | H6 | 118.615 | |
C2 | C3 | H7 | 118.615 | C3 | C2 | H4 | 118.615 | |
C3 | C2 | H5 | 118.615 | H4 | C2 | H5 | 115.407 | |
H6 | C3 | H7 | 115.407 |