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 | -476.178676 |
Energy at 298.15K | -476.183120 |
HF Energy | -475.607212 |
Nuclear repulsion energy | 101.033299 |
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 | 3147 | 3147 | ||||
2 | A1 | 1504 | 1504 | ||||
3 | A1 | 1139 | 1139 | ||||
4 | A1 | 1050 | 1050 | ||||
5 | A1 | 640 | 640 | ||||
6 | A2 | 3229 | 3229 | ||||
7 | A2 | 1194 | 1194 | ||||
8 | A2 | 906 | 906 | ||||
9 | B1 | 3244 | 3244 | ||||
10 | B1 | 964 | 964 | ||||
11 | B1 | 834 | 834 | ||||
12 | B2 | 3142 | 3142 | ||||
13 | B2 | 1479 | 1479 | ||||
14 | B2 | 1075 | 1075 | ||||
15 | B2 | 679 | 679 |
A | B | C |
---|---|---|
0.73467 | 0.35882 | 0.26685 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.866 |
C2 | 0.000 | 0.744 | -0.797 |
C3 | 0.000 | -0.744 | -0.797 |
H4 | -0.915 | 1.250 | -1.073 |
H5 | 0.915 | 1.250 | -1.073 |
H6 | 0.915 | -1.250 | -1.073 |
H7 | -0.915 | -1.250 | -1.073 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8224 | 1.8224 | 2.4825 | 2.4825 | 2.4825 | 2.4825 | C2 | 1.8224 | 1.4872 | 1.0817 | 1.0817 | 2.2109 | 2.2109 | C3 | 1.8224 | 1.4872 | 2.2109 | 2.2109 | 1.0817 | 1.0817 | H4 | 2.4825 | 1.0817 | 2.2109 | 1.8303 | 3.0984 | 2.5000 | H5 | 2.4825 | 1.0817 | 2.2109 | 1.8303 | 2.5000 | 3.0984 | H6 | 2.4825 | 2.2109 | 1.0817 | 3.0984 | 2.5000 | 1.8303 | H7 | 2.4825 | 2.2109 | 1.0817 | 2.5000 | 3.0984 | 1.8303 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 65.918 | S1 | C2 | H4 | 115.088 | |
S1 | C2 | H5 | 115.088 | S1 | C3 | C2 | 65.918 | |
S1 | C3 | H6 | 115.088 | S1 | C3 | H7 | 115.088 | |
C2 | S1 | C3 | 48.164 | C2 | C3 | H6 | 117.915 | |
C2 | C3 | H7 | 117.915 | C3 | C2 | H4 | 117.915 | |
C3 | C2 | H5 | 117.915 | H4 | C2 | H5 | 115.557 | |
H6 | C3 | H7 | 115.557 |