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 | -711.992118 |
Energy at 298.15K | |
HF Energy | -710.372533 |
Nuclear repulsion energy | 511.292664 |
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' | 1888 | 1888 | 152.92 | |||
2 | A' | 1459 | 1459 | 230.80 | |||
3 | A' | 1389 | 1389 | 220.06 | |||
4 | A' | 1289 | 1289 | 149.80 | |||
5 | A' | 1249 | 1249 | 190.07 | |||
6 | A' | 1066 | 1066 | 282.07 | |||
7 | A' | 786 | 786 | 17.48 | |||
8 | A' | 669 | 669 | 15.08 | |||
9 | A' | 616 | 616 | 0.79 | |||
10 | A' | 523 | 523 | 4.04 | |||
11 | A' | 377 | 377 | 0.51 | |||
12 | A' | 370 | 370 | 1.25 | |||
13 | A' | 262 | 262 | 1.51 | |||
14 | A' | 180 | 180 | 1.81 | |||
15 | A" | 1256 | 1256 | 313.50 | |||
16 | A" | 673 | 673 | 3.78 | |||
17 | A" | 582 | 582 | 0.87 | |||
18 | A" | 480 | 480 | 4.44 | |||
19 | A" | 253 | 253 | 1.36 | |||
20 | A" | 130 | 130 | 0.41 | |||
21 | A" | 38 | 38 | 0.00 |
A | B | C |
---|---|---|
0.08523 | 0.04187 | 0.03290 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.024 | 1.422 | 0.000 |
C2 | -0.500 | 0.179 | 0.000 |
C3 | 0.282 | -1.102 | 0.000 |
F4 | -0.803 | 2.473 | 0.000 |
F5 | 1.243 | 1.746 | 0.000 |
F6 | -1.825 | -0.015 | 0.000 |
F7 | 1.594 | -0.880 | 0.000 |
F8 | -0.024 | -1.829 | 1.077 |
F9 | -0.024 | -1.829 | -1.077 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | F8 | F9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3312 | 2.5422 | 1.3090 | 1.3077 | 2.3044 | 2.8134 | 3.4243 | 3.4243 | C2 | 1.3312 | 1.5010 | 2.3144 | 2.3445 | 1.3389 | 2.3468 | 2.3275 | 2.3275 | C3 | 2.5422 | 1.5010 | 3.7364 | 3.0059 | 2.3710 | 1.3303 | 1.3346 | 1.3346 | F4 | 1.3090 | 2.3144 | 3.7364 | 2.1717 | 2.6903 | 4.1221 | 4.5029 | 4.5029 | F5 | 1.3077 | 2.3445 | 3.0059 | 2.1717 | 3.5380 | 2.6496 | 3.9428 | 3.9428 | F6 | 2.3044 | 1.3389 | 2.3710 | 2.6903 | 3.5380 | 3.5268 | 2.7736 | 2.7736 | F7 | 2.8134 | 2.3468 | 1.3303 | 4.1221 | 2.6496 | 3.5268 | 2.1625 | 2.1625 | F8 | 3.4243 | 2.3275 | 1.3346 | 4.5029 | 3.9428 | 2.7736 | 2.1625 | 2.1531 | F9 | 3.4243 | 2.3275 | 1.3346 | 4.5029 | 3.9428 | 2.7736 | 2.1625 | 2.1531 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 127.589 | C1 | C2 | F6 | 119.322 | |
C2 | C1 | F4 | 122.469 | C2 | C1 | F5 | 125.350 | |
C2 | C3 | F7 | 111.826 | C2 | C3 | F8 | 110.197 | |
C2 | C3 | F9 | 110.197 | C3 | C2 | F6 | 113.089 | |
F4 | C1 | F5 | 112.182 | F7 | C3 | F8 | 108.479 | |
F7 | C3 | F9 | 108.479 | F8 | C3 | F8 | 0.000 |