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 | -412.755057 |
Energy at 298.15K | -412.758261 |
HF Energy | -411.813095 |
Nuclear repulsion energy | 206.493991 |
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' | 3898 | 3695 | 91.38 | |||
2 | A' | 1470 | 1393 | 202.47 | |||
3 | A' | 1350 | 1280 | 535.65 | |||
4 | A' | 1174 | 1113 | 192.90 | |||
5 | A' | 930 | 882 | 3.89 | |||
6 | A' | 659 | 625 | 7.41 | |||
7 | A' | 624 | 592 | 18.77 | |||
8 | A' | 458 | 434 | 4.37 | |||
9 | A" | 1256 | 1190 | 431.93 | |||
10 | A" | 646 | 612 | 7.24 | |||
11 | A" | 470 | 445 | 17.85 | |||
12 | A" | 264 | 250 | 120.30 |
A | B | C |
---|---|---|
0.19149 | 0.18955 | 0.18810 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.005 | 0.022 | 0.000 |
O2 | -1.042 | 0.868 | 0.000 |
F3 | 1.118 | 0.729 | 0.000 |
F4 | 0.005 | -0.777 | 1.072 |
F5 | 0.005 | -0.777 | -1.072 |
H6 | -1.850 | 0.345 | 0.000 |
C1 | O2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3459 | 1.3181 | 1.3370 | 1.3370 | 1.8826 | O2 | 1.3459 | 2.1640 | 2.2251 | 2.2251 | 0.9625 | F3 | 1.3181 | 2.1640 | 2.1573 | 2.1573 | 2.9921 | F4 | 1.3370 | 2.2251 | 2.1573 | 2.1442 | 2.4183 | F5 | 1.3370 | 2.2251 | 2.1573 | 2.1442 | 2.4183 | H6 | 1.8826 | 0.9625 | 2.9921 | 2.4183 | 2.4183 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | H6 | 108.137 | O2 | C1 | F3 | 108.637 | |
O2 | C1 | F4 | 112.062 | O2 | C1 | F5 | 112.062 | |
F3 | C1 | F4 | 108.681 | F3 | C1 | F5 | 108.681 | |
F4 | C1 | F5 | 106.615 |