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 | -476.354080 |
Energy at 298.15K | -476.358585 |
HF Energy | -475.605011 |
Nuclear repulsion energy | 101.726589 |
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 | 3194 | 3194 | 11.75 | |||
2 | A1 | 1529 | 1529 | 2.34 | |||
3 | A1 | 1168 | 1168 | 1.60 | |||
4 | A1 | 1069 | 1069 | 0.87 | |||
5 | A1 | 669 | 669 | 22.58 | |||
6 | A2 | 3278 | 3278 | 0.00 | |||
7 | A2 | 1217 | 1217 | 0.00 | |||
8 | A2 | 923 | 923 | 0.00 | |||
9 | B1 | 3292 | 3292 | 1.65 | |||
10 | B1 | 986 | 986 | 2.83 | |||
11 | B1 | 848 | 848 | 0.57 | |||
12 | B2 | 3189 | 3189 | 7.65 | |||
13 | B2 | 1500 | 1500 | 0.84 | |||
14 | B2 | 1103 | 1103 | 21.92 | |||
15 | B2 | 713 | 713 | 1.37 |
A | B | C |
---|---|---|
0.74127 | 0.36506 | 0.27090 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.859 |
C2 | 0.000 | 0.740 | -0.789 |
C3 | 0.000 | -0.740 | -0.789 |
H4 | -0.911 | 1.245 | -1.067 |
H5 | 0.911 | 1.245 | -1.067 |
H6 | 0.911 | -1.245 | -1.067 |
H7 | -0.911 | -1.245 | -1.067 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8067 | 1.8067 | 2.4679 | 2.4679 | 2.4679 | 2.4679 | C2 | 1.8067 | 1.4801 | 1.0782 | 1.0782 | 2.2020 | 2.2020 | C3 | 1.8067 | 1.4801 | 2.2020 | 2.2020 | 1.0782 | 1.0782 | H4 | 2.4679 | 1.0782 | 2.2020 | 1.8220 | 3.0860 | 2.4907 | H5 | 2.4679 | 1.0782 | 2.2020 | 1.8220 | 2.4907 | 3.0860 | H6 | 2.4679 | 2.2020 | 1.0782 | 3.0860 | 2.4907 | 1.8220 | H7 | 2.4679 | 2.2020 | 1.0782 | 2.4907 | 3.0860 | 1.8220 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 65.820 | S1 | C2 | H4 | 115.285 | |
S1 | C2 | H5 | 115.285 | S1 | C3 | C2 | 65.820 | |
S1 | C3 | H6 | 115.285 | S1 | C3 | H7 | 115.285 | |
C2 | S1 | C3 | 48.361 | C2 | C3 | H6 | 117.949 | |
C2 | C3 | H7 | 117.949 | C3 | C2 | H4 | 117.949 | |
C3 | C2 | H5 | 117.949 | H4 | C2 | H5 | 115.327 | |
H6 | C3 | H7 | 115.327 |