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 | C4V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -890.791304 |
Energy at 298.15K | -890.794889 |
HF Energy | -890.075643 |
Nuclear repulsion energy | 416.225166 |
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 | 986 | 943 | 160.59 | |||
2 | A1 | 721 | 690 | 5.36 | |||
3 | A1 | 571 | 546 | 55.56 | |||
4 | B1 | 467 | 447 | 0.00 | |||
5 | B2 | 690 | 660 | 0.00 | |||
6 | B2 | 244 | 233 | 0.00 | |||
7 | E | 1000 | 957 | 393.79 | |||
7 | E | 1000 | 957 | 393.79 | |||
8 | E | 533 | 510 | 19.79 | |||
8 | E | 533 | 510 | 19.79 | |||
9 | E | 365 | 350 | 1.28 | |||
9 | E | 365 | 350 | 1.28 |
A | B | C |
---|---|---|
0.12144 | 0.12144 | 0.08599 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.213 |
F2 | 0.000 | 0.000 | -1.354 |
F3 | 0.000 | 1.606 | 0.244 |
F4 | -1.606 | 0.000 | 0.244 |
F5 | 0.000 | -1.606 | 0.244 |
F6 | 1.606 | 0.000 | 0.244 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5668 | 1.6064 | 1.6064 | 1.6064 | 1.6064 | F2 | 1.5668 | 2.2656 | 2.2656 | 2.2656 | 2.2656 | F3 | 1.6064 | 2.2656 | 2.2714 | 3.2122 | 2.2714 | F4 | 1.6064 | 2.2656 | 2.2714 | 2.2714 | 3.2122 | F5 | 1.6064 | 2.2656 | 3.2122 | 2.2714 | 2.2714 | F6 | 1.6064 | 2.2656 | 2.2714 | 3.2122 | 2.2714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.106 | F2 | S1 | F4 | 91.106 | |
F2 | S1 | F5 | 91.106 | F2 | S1 | F6 | 91.106 | |
F3 | S1 | F4 | 89.979 | F3 | S1 | F5 | 177.788 | |
F3 | S1 | F6 | 89.979 | F4 | S1 | F5 | 89.979 | |
F4 | S1 | F6 | 177.788 | F5 | S1 | F6 | 89.979 |