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 | -375.054502 |
Energy at 298.15K | -375.056028 |
HF Energy | -374.532398 |
Nuclear repulsion energy |
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' | 3314 | 3199 | 8.66 | |||
2 | A' | 1747 | 1686 | 47.02 | |||
3 | A' | 1316 | 1270 | 41.99 | |||
4 | A' | 1151 | 1111 | 171.72 | |||
5 | A' | 1064 | 1027 | 120.28 | |||
6 | A' | 840 | 811 | 52.93 | |||
7 | A' | 562 | 543 | 3.65 | |||
8 | A' | 428 | 413 | 5.71 | |||
9 | A' | 216 | 209 | 7.70 | |||
10 | A" | 781 | 754 | 43.32 | |||
11 | A" | 500 | 482 | 1.42 | |||
12 | A" | 286 | 277 | 11.94 |
A | B | C |
---|---|---|
0.32166 | 0.11880 | 0.08676 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.434 | 0.000 |
C2 | -0.742 | -0.695 | 0.000 |
F3 | 1.384 | 0.508 | 0.000 |
F4 | -0.577 | 1.703 | 0.000 |
F5 | -0.109 | -1.959 | 0.000 |
H6 | -1.827 | -0.713 | 0.000 |
C1 | C2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3510 | 1.3859 | 1.3943 | 2.3953 | 2.1572 | C2 | 1.3510 | 2.4426 | 2.4038 | 1.4134 | 1.0850 | F3 | 1.3859 | 2.4426 | 2.2969 | 2.8832 | 3.4351 | F4 | 1.3943 | 2.4038 | 2.2969 | 3.6918 | 2.7203 | F5 | 2.3953 | 1.4134 | 2.8832 | 3.6918 | 2.1218 | H6 | 2.1572 | 1.0850 | 3.4351 | 2.7203 | 2.1218 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 120.084 | C1 | C2 | H6 | 124.274 | |
C2 | C1 | F3 | 126.364 | C2 | C1 | F4 | 122.227 | |
F3 | C1 | F4 | 111.409 | F5 | C2 | H6 | 115.642 |