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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -375.075373 |
Energy at 298.15K | |
HF Energy | -374.140890 |
Nuclear repulsion energy | 105.473597 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3267 | 3267 | 2.27 | |||
2 | A' | 3238 | 3238 | 4.13 | |||
3 | A' | 3173 | 3173 | 0.99 | |||
4 | A' | 1673 | 1673 | 27.65 | |||
5 | A' | 1441 | 1441 | 11.45 | |||
6 | A' | 1294 | 1294 | 41.87 | |||
7 | A' | 1029 | 1029 | 3.78 | |||
8 | A' | 572 | 572 | 7.17 | |||
9 | A' | 315 | 315 | 0.29 | |||
10 | A" | 1007 | 1007 | 37.06 | |||
11 | A" | 969 | 969 | 18.28 | |||
12 | A" | 570 | 570 | 17.50 |
A | B | C |
---|---|---|
1.79893 | 0.10967 | 0.10337 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.466 | -1.445 | 0.000 |
C2 | -0.446 | -2.407 | 0.000 |
I3 | 0.000 | 0.574 | 0.000 |
H4 | 1.523 | -1.647 | 0.000 |
H5 | -1.504 | -2.200 | 0.000 |
H6 | -0.134 | -3.441 | 0.000 |
C1 | C2 | I3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3256 | 2.0714 | 1.0766 | 2.1094 | 2.0839 | C2 | 1.3256 | 3.0138 | 2.1109 | 1.0777 | 1.0796 | I3 | 2.0714 | 3.0138 | 2.6926 | 3.1553 | 4.0163 | H4 | 1.0766 | 2.1109 | 2.6926 | 3.0771 | 2.4420 | H5 | 2.1094 | 1.0777 | 3.1553 | 3.0771 | 1.8478 | H6 | 2.0839 | 1.0796 | 4.0163 | 2.4420 | 1.8478 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 122.405 | C1 | C2 | H6 | 119.732 | |
C2 | C1 | I3 | 123.545 | C2 | C1 | H4 | 122.645 | |
I3 | C1 | H4 | 113.810 | H5 | C2 | H6 | 117.863 |