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 | -2440.252423 |
Energy at 298.15K | -2440.254455 |
HF Energy | -2439.991444 |
Nuclear repulsion energy | 99.913998 |
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' | 3213 | 3053 | 4.57 | |||
2 | A' | 3107 | 2953 | 17.44 | |||
3 | A' | 2405 | 2286 | 18.05 | |||
4 | A' | 1526 | 1450 | 9.26 | |||
5 | A' | 1369 | 1301 | 7.92 | |||
6 | A' | 1030 | 979 | 19.91 | |||
7 | A' | 732 | 696 | 0.81 | |||
8 | A' | 607 | 577 | 0.03 | |||
9 | A" | 3221 | 3061 | 4.10 | |||
10 | A" | 1517 | 1441 | 6.47 | |||
11 | A" | 949 | 902 | 10.70 | |||
12 | A" | 207 | 197 | 7.58 |
A | B | C |
---|---|---|
3.15299 | 0.30979 | 0.29821 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.032 | -0.423 | 0.000 |
C2 | -0.032 | 1.541 | 0.000 |
H3 | 1.442 | -0.550 | 0.000 |
H4 | -1.078 | 1.842 | 0.000 |
H5 | 0.452 | 1.925 | 0.896 |
H6 | 0.452 | 1.925 | -0.896 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 1.9636 | 1.4793 | 2.4955 | 2.5591 | 2.5591 | C2 | 1.9636 | 2.5575 | 1.0894 | 1.0880 | 1.0880 | H3 | 1.4793 | 2.5575 | 3.4749 | 2.8116 | 2.8116 | H4 | 2.4955 | 1.0894 | 3.4749 | 1.7752 | 1.7752 | H5 | 2.5591 | 1.0880 | 2.8116 | 1.7752 | 1.7912 | H6 | 2.5591 | 1.0880 | 2.8116 | 1.7752 | 1.7912 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 106.084 | Se1 | C2 | H5 | 110.683 | |
Se1 | C2 | H6 | 110.683 | C2 | Se1 | H3 | 94.908 | |
H4 | C2 | H5 | 109.233 | H4 | C2 | H6 | 109.233 | |
H5 | C2 | H6 | 110.797 |