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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -274.612506 |
Energy at 298.15K | -274.614977 |
Nuclear repulsion energy | 111.734296 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3337 | 3142 | 7.15 | |||
2 | A1 | 1847 | 1738 | 16.29 | |||
3 | A1 | 1377 | 1296 | 9.29 | |||
4 | A1 | 1035 | 975 | 50.18 | |||
5 | A1 | 235 | 221 | 3.29 | |||
6 | A2 | 987 | 929 | 0.00 | |||
7 | A2 | 523 | 492 | 0.00 | |||
8 | B1 | 863 | 812 | 28.37 | |||
9 | B2 | 3306 | 3112 | 0.02 | |||
10 | B2 | 1500 | 1412 | 12.93 | |||
11 | B2 | 1172 | 1103 | 71.43 | |||
12 | B2 | 771 | 726 | 23.78 |
A | B | C |
---|---|---|
0.69252 | 0.18660 | 0.14699 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.659 | 0.586 |
C2 | 0.000 | -0.659 | 0.586 |
F3 | 0.000 | 1.423 | -0.558 |
F4 | 0.000 | -1.423 | -0.558 |
H5 | 0.000 | 1.222 | 1.504 |
H6 | 0.000 | -1.222 | 1.504 |
C1 | C2 | F3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3190 | 1.3745 | 2.3753 | 1.0769 | 2.0934 | C2 | 1.3190 | 2.3753 | 1.3745 | 2.0934 | 1.0769 | F3 | 1.3745 | 2.3753 | 2.8452 | 2.0715 | 3.3530 | F4 | 2.3753 | 1.3745 | 2.8452 | 3.3530 | 2.0715 | H5 | 1.0769 | 2.0934 | 2.0715 | 3.3530 | 2.4433 | H6 | 2.0934 | 1.0769 | 3.3530 | 2.0715 | 2.4433 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.723 | C1 | C2 | H6 | 121.468 | |
C2 | C1 | F3 | 123.723 | C2 | C1 | H5 | 121.468 | |
F3 | C1 | H5 | 114.809 | F4 | C2 | H6 | 114.809 |