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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3F6 (hexafluoropropene)
1A' CS
1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N
B3LYPultrafine/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0243 |
1.4233 |
0.0000 |
|
1.4086 |
-0.2058 |
0.0000 |
C2 |
-0.4995 |
0.1833 |
0.0000 |
|
0.1180 |
-0.5188 |
0.0000 |
C3 |
0.2802 |
-1.1009 |
0.0000 |
|
-1.0561 |
0.4184 |
0.0000 |
F4 |
-0.8072 |
2.4777 |
0.0000 |
|
2.3544 |
-1.1169 |
0.0000 |
F5 |
1.2450 |
1.7525 |
0.0000 |
|
1.8971 |
1.0111 |
0.0000 |
F6 |
-1.8289 |
-0.0046 |
0.0000 |
|
-0.2381 |
-1.8133 |
0.0000 |
F7 |
1.6020 |
-0.8825 |
0.0000 |
|
-0.6707 |
1.7015 |
0.0000 |
F8 |
-0.0243 |
-1.8402 |
1.0834 |
|
-1.8282 |
0.2109 |
1.0834 |
F9 |
-0.0243 |
-1.8402 |
-1.0834 |
|
-1.8282 |
0.2109 |
-1.0834 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3280 |
2.5425 |
1.3133 |
1.3113 |
2.3012 |
2.8216 |
3.4386 |
3.4386 |
C2 |
1.3280 |
|
1.5023 |
2.3149 |
2.3465 |
1.3426 |
2.3563 |
2.3439 |
2.3439 |
C3 |
2.5425 |
1.5023 |
| 3.7401 |
3.0121 |
2.3769 |
1.3397 |
1.3465 |
1.3465 |
F4 |
1.3133 |
2.3149 |
3.7401 |
| 2.1766 |
2.6844 |
4.1346 |
4.5200 |
4.5200 |
F5 |
1.3113 |
2.3465 |
3.0121 |
2.1766 |
| 3.5407 |
2.6591 |
3.9614 |
3.9614 |
F6 |
2.3012 |
1.3426 |
2.3769 |
2.6844 |
3.5407 |
| 3.5414 |
2.7928 |
2.7928 |
F7 |
2.8216 |
2.3563 |
1.3397 |
4.1346 |
2.6591 |
3.5414 |
| 2.1761 |
2.1761 |
F8 |
3.4386 |
2.3439 |
1.3465 |
4.5200 |
3.9614 |
2.7928 |
2.1761 |
| 2.1667 |
F9 |
3.4386 |
2.3439 |
1.3465 |
4.5200 |
3.9614 |
2.7928 |
2.1761 |
2.1667 |
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Maximum atom distance is 4.5200Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.767 |
|
C1 |
C2 |
F6 |
119.016 |
C2 |
C1 |
F4 |
122.436 |
|
C2 |
C1 |
F5 |
125.509 |
C2 |
C3 |
F7 |
111.883 |
|
C2 |
C3 |
F8 |
110.610 |
C2 |
C3 |
F9 |
110.610 |
|
C3 |
C2 |
F6 |
113.217 |
F4 |
C1 |
F5 |
112.055 |
|
F7 |
C3 |
F8 |
108.215 |
F7 |
C3 |
F9 |
108.215 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.