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 | -475.717892 |
Energy at 298.15K | -475.722315 |
HF Energy | -475.476897 |
Nuclear repulsion energy | 97.558181 |
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 | 3018 | 4.06 | |||
2 | A1 | 1573 | 1471 | 2.28 | |||
3 | A1 | 1179 | 1102 | 3.24 | |||
4 | A1 | 1119 | 1047 | 3.30 | |||
5 | A1 | 588 | 550 | 23.29 | |||
6 | A2 | 3308 | 3094 | 0.00 | |||
7 | A2 | 1266 | 1184 | 0.00 | |||
8 | A2 | 922 | 863 | 0.00 | |||
9 | B1 | 3325 | 3109 | 5.91 | |||
10 | B1 | 951 | 890 | 4.35 | |||
11 | B1 | 887 | 830 | 0.89 | |||
12 | B2 | 3217 | 3008 | 5.79 | |||
13 | B2 | 1550 | 1450 | 3.81 | |||
14 | B2 | 1150 | 1075 | 44.98 | |||
15 | B2 | 613 | 573 | 1.47 |
A | B | C |
---|---|---|
0.73236 | 0.31924 | 0.24407 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.921 |
C2 | 0.000 | 0.742 | -0.856 |
C3 | 0.000 | -0.742 | -0.856 |
H4 | -0.915 | 1.262 | -1.116 |
H5 | 0.915 | 1.262 | -1.116 |
H6 | 0.915 | -1.262 | -1.116 |
H7 | -0.915 | -1.262 | -1.116 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.9263 | 1.9263 | 2.5652 | 2.5652 | 2.5652 | 2.5652 | C2 | 1.9263 | 1.4843 | 1.0842 | 1.0842 | 2.2186 | 2.2186 | C3 | 1.9263 | 1.4843 | 2.2186 | 2.2186 | 1.0842 | 1.0842 | H4 | 2.5652 | 1.0842 | 2.2186 | 1.8306 | 3.1181 | 2.5242 | H5 | 2.5652 | 1.0842 | 2.2186 | 1.8306 | 2.5242 | 3.1181 | H6 | 2.5652 | 2.2186 | 1.0842 | 3.1181 | 2.5242 | 1.8306 | H7 | 2.5652 | 2.2186 | 1.0842 | 2.5242 | 3.1181 | 1.8306 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 67.338 | S1 | C2 | H4 | 113.934 | |
S1 | C2 | H5 | 113.934 | S1 | C3 | C2 | 67.338 | |
S1 | C3 | H6 | 113.934 | S1 | C3 | H7 | 113.934 | |
C2 | S1 | C3 | 45.323 | C2 | C3 | H6 | 118.657 | |
C2 | C3 | H7 | 118.657 | C3 | C2 | H4 | 118.657 | |
C3 | C2 | H5 | 118.657 | H4 | C2 | H5 | 115.177 | |
H6 | C3 | H7 | 115.177 |