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 | -2438.371349 |
Energy at 298.15K | -2438.373473 |
HF Energy | -2437.946011 |
Nuclear repulsion energy | 102.063483 |
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' | 3244 | 3049 | 1.67 | |||
2 | A' | 3141 | 2952 | 9.81 | |||
3 | A' | 2625 | 2467 | 10.15 | |||
4 | A' | 1531 | 1439 | 6.92 | |||
5 | A' | 1354 | 1272 | 5.42 | |||
6 | A' | 1036 | 974 | 16.74 | |||
7 | A' | 756 | 711 | 0.24 | |||
8 | A' | 668 | 628 | 0.01 | |||
9 | A" | 3252 | 3056 | 1.24 | |||
10 | A" | 1521 | 1430 | 4.00 | |||
11 | A" | 943 | 887 | 7.44 | |||
12 | A" | 242 | 228 | 5.37 |
A | B | C |
---|---|---|
3.23793 | 0.32473 | 0.31258 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.031 | -0.411 | 0.000 |
C2 | -0.031 | 1.493 | 0.000 |
H3 | 1.406 | -0.527 | 0.000 |
H4 | -1.075 | 1.792 | 0.000 |
H5 | 0.451 | 1.876 | 0.893 |
H6 | 0.451 | 1.876 | -0.893 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 1.9036 | 1.4415 | 2.4380 | 2.5019 | 2.5019 | C2 | 1.9036 | 2.4787 | 1.0860 | 1.0847 | 1.0847 | H3 | 1.4415 | 2.4787 | 3.3961 | 2.7357 | 2.7357 | H4 | 2.4380 | 1.0860 | 3.3961 | 1.7699 | 1.7699 | H5 | 2.5019 | 1.0847 | 2.7357 | 1.7699 | 1.7859 | H6 | 2.5019 | 1.0847 | 2.7357 | 1.7699 | 1.7859 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 106.017 | Se1 | C2 | H5 | 110.693 | |
Se1 | C2 | H6 | 110.693 | C2 | Se1 | H3 | 94.622 | |
H4 | C2 | H5 | 109.243 | H4 | C2 | H6 | 109.243 | |
H5 | C2 | H6 | 110.820 |