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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -936.394171 |
Energy at 298.15K | -936.397267 |
HF Energy | -936.394171 |
Nuclear repulsion energy | 420.323221 |
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 | 3111 | 3002 | 8.39 | |||
2 | A | 1393 | 1345 | 29.44 | |||
3 | A | 1305 | 1260 | 70.40 | |||
4 | A | 1298 | 1253 | 99.20 | |||
5 | A | 1233 | 1190 | 241.59 | |||
6 | A | 1176 | 1135 | 199.34 | |||
7 | A | 1139 | 1099 | 94.79 | |||
8 | A | 879 | 848 | 52.74 | |||
9 | A | 805 | 777 | 63.11 | |||
10 | A | 696 | 672 | 37.70 | |||
11 | A | 572 | 552 | 4.62 | |||
12 | A | 527 | 509 | 7.09 | |||
13 | A | 445 | 430 | 1.94 | |||
14 | A | 371 | 358 | 0.07 | |||
15 | A | 316 | 305 | 0.83 | |||
16 | A | 232 | 224 | 2.19 | |||
17 | A | 182 | 175 | 1.31 | |||
18 | A | 67 | 64 | 0.24 |
A | B | C |
---|---|---|
0.10583 | 0.05891 | 0.04799 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.443 | 0.491 | -0.472 |
C2 | -0.862 | -0.175 | -0.001 |
H3 | 0.452 | 0.558 | -1.562 |
F4 | 0.508 | 1.722 | 0.072 |
Cl5 | 1.857 | -0.479 | 0.023 |
F6 | -0.901 | -0.301 | 1.320 |
F7 | -1.890 | 0.587 | -0.386 |
F8 | -0.996 | -1.377 | -0.560 |
C1 | C2 | H3 | F4 | Cl5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5384 | 1.0919 | 1.3472 | 1.7850 | 2.3751 | 2.3367 | 2.3590 | C2 | 1.5384 | 2.1673 | 2.3409 | 2.7359 | 1.3275 | 1.3368 | 1.3323 | H3 | 1.0919 | 2.1673 | 2.0072 | 2.3580 | 3.2967 | 2.6209 | 2.6152 | F4 | 1.3472 | 2.3409 | 2.0072 | 2.5815 | 2.7626 | 2.6929 | 3.5018 | Cl5 | 1.7850 | 2.7359 | 2.3580 | 2.5815 | 3.0523 | 3.9176 | 3.0467 | F6 | 2.3751 | 1.3275 | 3.2967 | 2.7626 | 3.0523 | 2.1631 | 2.1680 | F7 | 2.3367 | 1.3368 | 2.6209 | 2.6929 | 3.9176 | 2.1631 | 2.1653 | F8 | 2.3590 | 1.3323 | 2.6152 | 3.5018 | 3.0467 | 2.1680 | 2.1653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 111.730 | C1 | C2 | F7 | 108.517 | |
C1 | C2 | F8 | 110.319 | C2 | C1 | H3 | 109.804 | |
C2 | C1 | F4 | 108.254 | C2 | C1 | Cl5 | 110.593 | |
H3 | C1 | F4 | 110.323 | H3 | C1 | Cl5 | 107.643 | |
F4 | C1 | Cl5 | 110.230 | F6 | C2 | F7 | 108.561 | |
F6 | C2 | F8 | 109.199 | F7 | C2 | F8 | 108.439 |