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 | -835.077265 |
Energy at 298.15K | -835.081095 |
HF Energy | -834.557814 |
Nuclear repulsion energy | 315.163991 |
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' | 3233 | 3024 | 3.43 | |||
2 | A' | 1569 | 1467 | 17.09 | |||
3 | A' | 1434 | 1341 | 21.90 | |||
4 | A' | 1358 | 1270 | 171.93 | |||
5 | A' | 1229 | 1150 | 220.95 | |||
6 | A' | 861 | 805 | 25.97 | |||
7 | A' | 781 | 731 | 23.24 | |||
8 | A' | 623 | 582 | 41.31 | |||
9 | A' | 512 | 479 | 12.61 | |||
10 | A' | 350 | 327 | 1.10 | |||
11 | A' | 186 | 174 | 2.73 | |||
12 | A" | 3310 | 3096 | 0.39 | |||
13 | A" | 1393 | 1303 | 129.34 | |||
14 | A" | 1176 | 1100 | 109.48 | |||
15 | A" | 965 | 902 | 8.25 | |||
16 | A" | 512 | 479 | 5.23 | |||
17 | A" | 353 | 330 | 1.87 | |||
18 | A" | 100 | 94 | 5.21 |
A | B | C |
---|---|---|
0.16868 | 0.05691 | 0.05647 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.856 | 0.512 | 0.000 |
C2 | 0.650 | 0.444 | 0.000 |
Cl3 | -1.619 | -1.172 | 0.000 |
H4 | -1.192 | 1.025 | 0.894 |
H5 | -1.192 | 1.025 | -0.894 |
F6 | 1.153 | 1.738 | 0.000 |
F7 | 1.153 | -0.194 | 1.115 |
F8 | 1.153 | -0.194 | -1.115 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5070 | 1.8489 | 1.0845 | 1.0845 | 2.3536 | 2.4034 | 2.4034 | C2 | 1.5070 | 2.7860 | 2.1281 | 2.1281 | 1.3879 | 1.3797 | 1.3797 | Cl3 | 1.8489 | 2.7860 | 2.4108 | 2.4108 | 4.0193 | 3.1441 | 3.1441 | H4 | 1.0845 | 2.1281 | 2.4108 | 1.7876 | 2.6090 | 2.6527 | 3.3199 | H5 | 1.0845 | 2.1281 | 2.4108 | 1.7876 | 2.6090 | 3.3199 | 2.6527 | F6 | 2.3536 | 1.3879 | 4.0193 | 2.6090 | 2.6090 | 2.2303 | 2.2303 | F7 | 2.4034 | 1.3797 | 3.1441 | 2.6527 | 3.3199 | 2.2303 | 2.2292 | F8 | 2.4034 | 1.3797 | 3.1441 | 3.3199 | 2.6527 | 2.2303 | 2.2292 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.715 | C1 | C2 | F7 | 112.654 | |
C1 | C2 | F8 | 112.654 | C2 | C1 | Cl3 | 111.832 | |
C2 | C1 | H4 | 109.330 | C2 | C1 | H5 | 109.330 | |
Cl3 | C1 | H4 | 107.668 | Cl3 | C1 | H5 | 107.668 | |
H4 | C1 | H5 | 111.007 | F6 | C2 | F7 | 107.392 | |
F6 | C2 | F8 | 107.392 | F7 | C2 | F8 | 107.777 |