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 | -471.120288 |
Energy at 298.15K | |
HF Energy | -471.071373 |
Nuclear repulsion energy | 100.631538 |
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 | 3397 | 3397 | 0.07 | |||
2 | A1 | 1665 | 1665 | 3.00 | |||
3 | A1 | 1259 | 1259 | 0.84 | |||
4 | A1 | 1148 | 1148 | 0.00 | |||
5 | A1 | 814 | 814 | 4.83 | |||
6 | A2 | 3535 | 3535 | 0.00 | |||
7 | A2 | 1287 | 1287 | 0.00 | |||
8 | A2 | 985 | 985 | 0.00 | |||
9 | B1 | 3541 | 3541 | 2.49 | |||
10 | B1 | 1063 | 1063 | 0.01 | |||
11 | B1 | 906 | 906 | 0.03 | |||
12 | B2 | 3391 | 3391 | 0.49 | |||
13 | B2 | 1646 | 1646 | 0.36 | |||
14 | B2 | 1209 | 1209 | 15.20 | |||
15 | B2 | 853 | 853 | 0.60 |
A | B | C |
---|---|---|
0.70649 | 0.36405 | 0.26589 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.861 |
C2 | 0.000 | 0.763 | -0.779 |
C3 | 0.000 | -0.763 | -0.779 |
H4 | -0.916 | 1.271 | -1.109 |
H5 | 0.916 | 1.271 | -1.109 |
H6 | 0.916 | -1.271 | -1.109 |
H7 | -0.916 | -1.271 | -1.109 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8090 | 1.8090 | 2.5173 | 2.5173 | 2.5173 | 2.5173 | C2 | 1.8090 | 1.5256 | 1.0984 | 1.0984 | 2.2549 | 2.2549 | C3 | 1.8090 | 1.5256 | 2.2549 | 2.2549 | 1.0984 | 1.0984 | H4 | 2.5173 | 1.0984 | 2.2549 | 1.8323 | 3.1335 | 2.5420 | H5 | 2.5173 | 1.0984 | 2.2549 | 1.8323 | 2.5420 | 3.1335 | H6 | 2.5173 | 2.2549 | 1.0984 | 3.1335 | 2.5420 | 1.8323 | H7 | 2.5173 | 2.2549 | 1.0984 | 2.5420 | 3.1335 | 1.8323 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 65.060 | S1 | C2 | H4 | 117.871 | |
S1 | C2 | H5 | 117.871 | S1 | C3 | C2 | 65.060 | |
S1 | C3 | H6 | 117.871 | S1 | C3 | H7 | 117.871 | |
C2 | S1 | C3 | 49.881 | C2 | C3 | H6 | 117.558 | |
C2 | C3 | H7 | 117.558 | C3 | C2 | H4 | 117.558 | |
C3 | C2 | H5 | 117.558 | H4 | C2 | H5 | 113.043 | |
H6 | C3 | H7 | 113.043 |