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 | -476.171861 |
Energy at 298.15K | -476.176386 |
HF Energy | -475.582817 |
Nuclear repulsion energy | 101.214984 |
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 | 3184 | 3184 | 11.91 | |||
2 | A1 | 1547 | 1547 | 3.23 | |||
3 | A1 | 1181 | 1181 | 3.32 | |||
4 | A1 | 1097 | 1097 | 0.92 | |||
5 | A1 | 678 | 678 | 23.00 | |||
6 | A2 | 3268 | 3268 | 0.00 | |||
7 | A2 | 1227 | 1227 | 0.00 | |||
8 | A2 | 952 | 952 | 0.00 | |||
9 | B1 | 3281 | 3281 | 6.89 | |||
10 | B1 | 1009 | 1009 | 10.54 | |||
11 | B1 | 868 | 868 | 0.47 | |||
12 | B2 | 3179 | 3179 | 10.73 | |||
13 | B2 | 1514 | 1514 | 1.09 | |||
14 | B2 | 1133 | 1133 | 46.91 | |||
15 | B2 | 707 | 707 | 2.11 |
A | B | C |
---|---|---|
0.73512 | 0.36101 | 0.26813 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.864 |
C2 | 0.000 | 0.743 | -0.793 |
C3 | 0.000 | -0.743 | -0.793 |
H4 | -0.915 | 1.250 | -1.076 |
H5 | 0.915 | 1.250 | -1.076 |
H6 | 0.915 | -1.250 | -1.076 |
H7 | -0.915 | -1.250 | -1.076 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8160 | 1.8160 | 2.4821 | 2.4821 | 2.4821 | 2.4821 | C2 | 1.8160 | 1.4864 | 1.0836 | 1.0836 | 2.2113 | 2.2113 | C3 | 1.8160 | 1.4864 | 2.2113 | 2.2113 | 1.0836 | 1.0836 | H4 | 2.4821 | 1.0836 | 2.2113 | 1.8307 | 3.0983 | 2.4996 | H5 | 2.4821 | 1.0836 | 2.2113 | 1.8307 | 2.4996 | 3.0983 | H6 | 2.4821 | 2.2113 | 1.0836 | 3.0983 | 2.4996 | 1.8307 | H7 | 2.4821 | 2.2113 | 1.0836 | 2.4996 | 3.0983 | 1.8307 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 65.842 | S1 | C2 | H4 | 115.412 | |
S1 | C2 | H5 | 115.412 | S1 | C3 | C2 | 65.842 | |
S1 | C3 | H6 | 115.412 | S1 | C3 | H7 | 115.412 | |
C2 | S1 | C3 | 48.317 | C2 | C3 | H6 | 117.872 | |
C2 | C3 | H7 | 117.872 | C3 | C2 | H4 | 117.872 | |
C3 | C2 | H5 | 117.872 | H4 | C2 | H5 | 115.280 | |
H6 | C3 | H7 | 115.280 |