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 | -476.118193 |
Energy at 298.15K | -476.122706 |
HF Energy | -475.564747 |
Nuclear repulsion energy | 101.542223 |
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 | 3227 | 3227 | 7.24 | |||
2 | A1 | 1532 | 1532 | 4.09 | |||
3 | A1 | 1176 | 1176 | 1.75 | |||
4 | A1 | 1073 | 1073 | 0.32 | |||
5 | A1 | 678 | 678 | 22.62 | |||
6 | A2 | 3313 | 3313 | 0.00 | |||
7 | A2 | 1228 | 1228 | 0.00 | |||
8 | A2 | 925 | 925 | 0.00 | |||
9 | B1 | 3326 | 3326 | 0.92 | |||
10 | B1 | 988 | 988 | 3.67 | |||
11 | B1 | 855 | 855 | 0.52 | |||
12 | B2 | 3223 | 3223 | 5.89 | |||
13 | B2 | 1504 | 1504 | 0.37 | |||
14 | B2 | 1105 | 1105 | 26.39 | |||
15 | B2 | 723 | 723 | 0.56 |
A | B | C |
---|---|---|
0.73886 | 0.36363 | 0.26982 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.861 |
C2 | 0.000 | 0.741 | -0.791 |
C3 | 0.000 | -0.741 | -0.791 |
H4 | -0.911 | 1.247 | -1.070 |
H5 | 0.911 | 1.247 | -1.070 |
H6 | 0.911 | -1.247 | -1.070 |
H7 | -0.911 | -1.247 | -1.070 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8103 | 1.8103 | 2.4727 | 2.4727 | 2.4727 | 2.4727 | C2 | 1.8103 | 1.4828 | 1.0793 | 1.0793 | 2.2055 | 2.2055 | C3 | 1.8103 | 1.4828 | 2.2055 | 2.2055 | 1.0793 | 1.0793 | H4 | 2.4727 | 1.0793 | 2.2055 | 1.8229 | 3.0900 | 2.4950 | H5 | 2.4727 | 1.0793 | 2.2055 | 1.8229 | 2.4950 | 3.0900 | H6 | 2.4727 | 2.2055 | 1.0793 | 3.0900 | 2.4950 | 1.8229 | H7 | 2.4727 | 2.2055 | 1.0793 | 2.4950 | 3.0900 | 1.8229 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 65.823 | S1 | C2 | H4 | 115.339 | |
S1 | C2 | H5 | 115.339 | S1 | C3 | C2 | 65.823 | |
S1 | C3 | H6 | 115.339 | S1 | C3 | H7 | 115.339 | |
C2 | S1 | C3 | 48.355 | C2 | C3 | H6 | 117.963 | |
C2 | C3 | H7 | 117.963 | C3 | C2 | H4 | 117.963 | |
C3 | C2 | H5 | 117.963 | H4 | C2 | H5 | 115.245 | |
H6 | C3 | H7 | 115.245 |