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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H6 (Trimethylenecycopropane)
1A' D3H
1910171554
InChI=1S/C6H6/c1-4-5(2)6(4)3/h1-3H2 INChIKey=UPWZWQGQRNPKTE-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8335 |
0.0000 |
|
-0.5098 |
0.6594 |
0.0000 |
| C2 |
0.7218 |
-0.4167 |
0.0000 |
|
0.8259 |
0.1118 |
0.0000 |
| C3 |
-0.7218 |
-0.4167 |
0.0000 |
|
-0.3162 |
-0.7712 |
0.0000 |
| C4 |
0.0000 |
2.1689 |
0.0000 |
|
-1.3266 |
1.7159 |
0.0000 |
| C5 |
1.8783 |
-1.0845 |
0.0000 |
|
2.1493 |
0.2909 |
0.0000 |
| C6 |
-1.8783 |
-1.0845 |
0.0000 |
|
-0.8228 |
-2.0068 |
0.0000 |
| H7 |
-0.9325 |
2.7310 |
0.0000 |
|
-2.4081 |
1.5902 |
0.0000 |
| H8 |
0.9325 |
2.7310 |
0.0000 |
|
-0.9325 |
2.7310 |
0.0000 |
| H9 |
2.8313 |
-0.5579 |
0.0000 |
|
2.5812 |
1.2903 |
0.0000 |
| H10 |
1.8988 |
-2.1731 |
0.0000 |
|
2.8313 |
-0.5579 |
0.0000 |
| H11 |
-1.8988 |
-2.1731 |
0.0000 |
|
-0.1732 |
-2.8806 |
0.0000 |
| H12 |
-2.8313 |
-0.5579 |
0.0000 |
|
-1.8988 |
-2.1731 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4436 |
1.4436 |
1.3354 |
2.6845 |
2.6845 |
2.1143 |
2.1143 |
3.1547 |
3.5560 |
3.5560 |
3.1547 |
| C2 |
1.4436 |
|
1.4436 |
2.6845 |
1.3354 |
2.6845 |
3.5560 |
3.1547 |
2.1143 |
2.1143 |
3.1547 |
3.5560 |
| C3 |
1.4436 |
1.4436 |
| 2.6845 |
2.6845 |
1.3354 |
3.1547 |
3.5560 |
3.5560 |
3.1547 |
2.1143 |
2.1143 |
| C4 |
1.3354 |
2.6845 |
2.6845 |
| 3.7567 |
3.7567 |
1.0888 |
1.0888 |
3.9309 |
4.7390 |
4.7390 |
3.9309 |
| C5 |
2.6845 |
1.3354 |
2.6845 |
3.7567 |
| 3.7567 |
4.7390 |
3.9309 |
1.0888 |
1.0888 |
3.9309 |
4.7390 |
| C6 |
2.6845 |
2.6845 |
1.3354 |
3.7567 |
3.7567 |
| 3.9309 |
4.7390 |
4.7390 |
3.9309 |
1.0888 |
1.0888 |
| H7 |
2.1143 |
3.5560 |
3.1547 |
1.0888 |
4.7390 |
3.9309 |
| 1.8651 |
4.9983 |
5.6627 |
4.9983 |
3.7976 |
| H8 |
2.1143 |
3.1547 |
3.5560 |
1.0888 |
3.9309 |
4.7390 |
1.8651 |
| 3.7976 |
4.9983 |
5.6627 |
4.9983 |
| H9 |
3.1547 |
2.1143 |
3.5560 |
3.9309 |
1.0888 |
4.7390 |
4.9983 |
3.7976 |
| 1.8651 |
4.9983 |
5.6627 |
| H10 |
3.5560 |
2.1143 |
3.1547 |
4.7390 |
1.0888 |
3.9309 |
5.6627 |
4.9983 |
1.8651 |
| 3.7976 |
4.9983 |
| H11 |
3.5560 |
3.1547 |
2.1143 |
4.7390 |
3.9309 |
1.0888 |
4.9983 |
5.6627 |
4.9983 |
3.7976 |
| 1.8651 |
| H12 |
3.1547 |
3.5560 |
2.1143 |
3.9309 |
4.7390 |
1.0888 |
3.7976 |
4.9983 |
5.6627 |
4.9983 |
1.8651 |
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Maximum atom distance is 5.6627Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.000 |
|
C1 |
C2 |
C5 |
150.000 |
|
C1 |
C3 |
C2 |
60.000 |
|
C1 |
C3 |
C6 |
150.000 |
|
C2 |
C1 |
C3 |
60.000 |
|
C2 |
C1 |
C4 |
150.000 |
|
C2 |
C3 |
C6 |
150.000 |
|
C3 |
C1 |
C4 |
150.000 |
|
C3 |
C2 |
C5 |
150.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H7 |
121.078 |
|
C1 |
C4 |
H8 |
121.078 |
|
C2 |
C5 |
H9 |
121.078 |
|
C2 |
C5 |
H10 |
121.078 |
|
C3 |
C6 |
H11 |
121.078 |
|
C3 |
C6 |
H12 |
121.078 |
|
H7 |
C4 |
H8 |
117.844 |
|
H9 |
C5 |
H10 |
117.844 |
|
H11 |
C6 |
H12 |
117.844 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.