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 | -2438.297038 |
Energy at 298.15K | -2438.299120 |
HF Energy | -2437.946099 |
Nuclear repulsion energy | 101.022798 |
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' | 3221 | 3050 | 2.83 | |||
2 | A' | 3124 | 2959 | 11.65 | |||
3 | A' | 2553 | 2418 | 15.06 | |||
4 | A' | 1522 | 1442 | 6.09 | |||
5 | A' | 1357 | 1286 | 6.47 | |||
6 | A' | 1032 | 977 | 15.68 | |||
7 | A' | 743 | 704 | 0.24 | |||
8 | A' | 647 | 613 | 0.01 | |||
9 | A" | 3229 | 3059 | 2.50 | |||
10 | A" | 1511 | 1432 | 3.69 | |||
11 | A" | 937 | 887 | 6.10 | |||
12 | A" | 225 | 213 | 4.58 |
A | B | C |
---|---|---|
3.19708 | 0.31740 | 0.30556 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.031 | -0.417 | 0.000 |
C2 | -0.031 | 1.517 | 0.000 |
H3 | 1.422 | -0.557 | 0.000 |
H4 | -1.076 | 1.826 | 0.000 |
H5 | 0.451 | 1.908 | 0.893 |
H6 | 0.451 | 1.908 | -0.893 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 1.9343 | 1.4600 | 2.4746 | 2.5368 | 2.5368 | C2 | 1.9343 | 2.5322 | 1.0891 | 1.0875 | 1.0875 | H3 | 1.4600 | 2.5322 | 3.4520 | 2.7952 | 2.7952 | H4 | 2.4746 | 1.0891 | 3.4520 | 1.7705 | 1.7705 | H5 | 2.5368 | 1.0875 | 2.7952 | 1.7705 | 1.7860 | H6 | 2.5368 | 1.0875 | 2.7952 | 1.7705 | 1.7860 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 106.492 | Se1 | C2 | H5 | 111.055 | |
Se1 | C2 | H6 | 111.055 | C2 | Se1 | H3 | 95.477 | |
H4 | C2 | H5 | 108.859 | H4 | C2 | H6 | 108.859 | |
H5 | C2 | H6 | 110.397 |