Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -2437.674860 |
Energy at 298.15K | -2437.676910 |
HF Energy | -2437.529635 |
Nuclear repulsion energy | 98.517485 |
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 | 3082 | 6.91 | |||
2 | A' | 3112 | 2977 | 20.10 | |||
3 | A' | 2342 | 2241 | 74.67 | |||
4 | A' | 1552 | 1485 | 8.65 | |||
5 | A' | 1410 | 1349 | 8.20 | |||
6 | A' | 1063 | 1017 | 30.51 | |||
7 | A' | 765 | 732 | 1.94 | |||
8 | A' | 565 | 541 | 0.10 | |||
9 | A" | 3230 | 3091 | 9.48 | |||
10 | A" | 1546 | 1479 | 7.94 | |||
11 | A" | 941 | 900 | 10.00 | |||
12 | A" | 226 | 216 | 8.74 |
A | B | C |
---|---|---|
3.13105 | 0.29881 | 0.28805 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.032 | -0.431 | 0.000 |
C2 | -0.032 | 1.571 | 0.000 |
H3 | 1.439 | -0.545 | 0.000 |
H4 | -1.081 | 1.878 | 0.000 |
H5 | 0.460 | 1.942 | 0.901 |
H6 | 0.460 | 1.942 | -0.901 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 2.0012 | 1.4753 | 2.5361 | 2.5853 | 2.5853 | C2 | 2.0012 | 2.5764 | 1.0936 | 1.0918 | 1.0918 | H3 | 1.4753 | 2.5764 | 3.4960 | 2.8205 | 2.8205 | H4 | 2.5361 | 1.0936 | 3.4960 | 1.7864 | 1.7864 | H5 | 2.5853 | 1.0918 | 2.8205 | 1.7864 | 1.8027 | H6 | 2.5853 | 1.0918 | 2.8205 | 1.7864 | 1.8027 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 106.339 | Se1 | C2 | H5 | 109.892 | |
Se1 | C2 | H6 | 109.892 | C2 | Se1 | H3 | 94.433 | |
H4 | C2 | H5 | 109.657 | H4 | C2 | H6 | 109.657 | |
H5 | C2 | H6 | 111.281 |