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 | -476.158271 |
Energy at 298.15K | -476.162768 |
HF Energy | -475.612866 |
Nuclear repulsion energy | 101.403386 |
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 | 3192 | 3192 | 11.00 | |||
2 | A1 | 1524 | 1524 | 2.72 | |||
3 | A1 | 1160 | 1160 | 1.72 | |||
4 | A1 | 1066 | 1066 | 1.02 | |||
5 | A1 | 661 | 661 | 22.28 | |||
6 | A2 | 3274 | 3274 | 0.00 | |||
7 | A2 | 1216 | 1216 | 0.00 | |||
8 | A2 | 920 | 920 | 0.00 | |||
9 | B1 | 3288 | 3288 | 3.25 | |||
10 | B1 | 980 | 980 | 3.06 | |||
11 | B1 | 846 | 846 | 0.30 | |||
12 | B2 | 3188 | 3188 | 9.59 | |||
13 | B2 | 1497 | 1497 | 0.51 | |||
14 | B2 | 1097 | 1097 | 25.20 | |||
15 | B2 | 706 | 706 | 1.06 |
A | B | C |
---|---|---|
0.73814 | 0.36210 | 0.26892 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.862 |
C2 | 0.000 | 0.742 | -0.793 |
C3 | 0.000 | -0.742 | -0.793 |
H4 | -0.912 | 1.247 | -1.070 |
H5 | 0.912 | 1.247 | -1.070 |
H6 | 0.912 | -1.247 | -1.070 |
H7 | -0.912 | -1.247 | -1.070 |
S1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
S1 | 1.8144 | 1.8144 | 2.4740 | 2.4740 | 2.4740 | 2.4740 | C2 | 1.8144 | 1.4843 | 1.0785 | 1.0785 | 2.2055 | 2.2055 | C3 | 1.8144 | 1.4843 | 2.2055 | 2.2055 | 1.0785 | 1.0785 | H4 | 2.4740 | 1.0785 | 2.2055 | 1.8241 | 3.0895 | 2.4936 | H5 | 2.4740 | 1.0785 | 2.2055 | 1.8241 | 2.4936 | 3.0895 | H6 | 2.4740 | 2.2055 | 1.0785 | 3.0895 | 2.4936 | 1.8241 | H7 | 2.4740 | 2.2055 | 1.0785 | 2.4936 | 3.0895 | 1.8241 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C3 | 65.857 | S1 | C2 | H4 | 115.187 | |
S1 | C2 | H5 | 115.187 | S1 | C3 | C2 | 65.857 | |
S1 | C3 | H6 | 115.187 | S1 | C3 | H7 | 115.187 | |
C2 | S1 | C3 | 48.287 | C2 | C3 | H6 | 117.901 | |
C2 | C3 | H7 | 117.901 | C3 | C2 | H4 | 117.901 | |
C3 | C2 | H5 | 117.901 | H4 | C2 | H5 | 115.490 | |
H6 | C3 | H7 | 115.490 |