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 | -2440.570734 |
Energy at 298.15K | -2440.572783 |
HF Energy | -2440.094202 |
Nuclear repulsion energy | 101.259481 |
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' | 3212 | 3050 | 2.90 | |||
2 | A' | 3125 | 2967 | 13.98 | |||
3 | A' | 2577 | 2447 | 14.10 | |||
4 | A' | 1506 | 1430 | 6.56 | |||
5 | A' | 1333 | 1266 | 7.73 | |||
6 | A' | 1018 | 967 | 16.07 | |||
7 | A' | 734 | 697 | 0.37 | |||
8 | A' | 624 | 593 | 0.05 | |||
9 | A" | 3222 | 3059 | 1.87 | |||
10 | A" | 1492 | 1417 | 4.19 | |||
11 | A" | 926 | 880 | 6.98 | |||
12 | A" | 212 | 201 | 5.39 |
A | B | C |
---|---|---|
3.23762 | 0.31774 | 0.30611 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.031 | -0.416 | 0.000 |
C2 | -0.031 | 1.516 | 0.000 |
H3 | 1.406 | -0.530 | 0.000 |
H4 | -1.073 | 1.808 | 0.000 |
H5 | 0.450 | 1.894 | 0.891 |
H6 | 0.450 | 1.894 | -0.891 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 1.9320 | 1.4411 | 2.4563 | 2.5221 | 2.5221 | C2 | 1.9320 | 2.4994 | 1.0820 | 1.0803 | 1.0803 | H3 | 1.4411 | 2.4994 | 3.4069 | 2.7533 | 2.7533 | H4 | 2.4563 | 1.0820 | 3.4069 | 1.7656 | 1.7656 | H5 | 2.5221 | 1.0803 | 2.7533 | 1.7656 | 1.7814 | H6 | 2.5221 | 1.0803 | 2.7533 | 1.7656 | 1.7814 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 105.680 | Se1 | C2 | H5 | 110.491 | |
Se1 | C2 | H6 | 110.491 | C2 | Se1 | H3 | 94.503 | |
H4 | C2 | H5 | 109.481 | H4 | C2 | H6 | 109.481 | |
H5 | C2 | H6 | 111.070 |