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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 C6H10 (Bicyclo[3.1.0]hexane)
1A' CS
1910171554
InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2 INChIKey=JAPMJSVZDUYFKL-UHFFFAOYSA-N
CID/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1789 |
1.4532 |
0.0000 |
|
0.0296 |
-0.1765 |
1.4532 |
| C2 |
-0.9351 |
-1.2888 |
0.0000 |
|
0.1546 |
-0.9222 |
-1.2888 |
| C3 |
0.2928 |
0.6313 |
1.2398 |
|
1.1743 |
0.4938 |
0.6313 |
| C4 |
0.2928 |
0.6313 |
-1.2398 |
|
-1.2711 |
0.0838 |
0.6313 |
| C5 |
0.2928 |
-0.8215 |
0.7609 |
|
0.7020 |
0.4146 |
-0.8215 |
| C6 |
0.2928 |
-0.8215 |
-0.7609 |
|
-0.7988 |
0.1630 |
-0.8215 |
| H7 |
-1.1369 |
-2.3510 |
0.0000 |
|
0.1880 |
-1.1213 |
-2.3510 |
| H8 |
-1.8252 |
-0.6754 |
0.0000 |
|
0.3018 |
-1.8001 |
-0.6754 |
| H9 |
-1.2674 |
1.5340 |
0.0000 |
|
0.2096 |
-1.2500 |
1.5340 |
| H10 |
0.2267 |
2.4657 |
0.0000 |
|
-0.0375 |
0.2236 |
2.4657 |
| H11 |
-0.3524 |
0.7905 |
2.1062 |
|
2.1354 |
0.0008 |
0.7905 |
| H12 |
-0.3524 |
0.7905 |
-2.1062 |
|
-2.0189 |
-0.6958 |
0.7905 |
| H13 |
1.3121 |
0.9167 |
-1.5152 |
|
-1.7114 |
1.0434 |
0.9167 |
| H14 |
1.3121 |
0.9167 |
1.5152 |
|
1.2774 |
1.5446 |
0.9167 |
| H15 |
0.8699 |
-1.5457 |
1.3156 |
|
1.1536 |
1.0755 |
-1.5457 |
| H16 |
0.8699 |
-1.5457 |
-1.3156 |
|
-1.4413 |
0.6403 |
-1.5457 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8444 |
1.5605 |
1.5605 |
2.4446 |
2.4446 |
3.9230 |
2.6910 |
1.0915 |
1.0907 |
2.2148 |
2.2148 |
2.1925 |
2.1925 |
3.4386 |
3.4386 |
| C2 |
2.8444 |
| 2.5946 |
2.5946 |
1.5183 |
1.5183 |
1.0812 |
1.0810 |
2.8423 |
3.9302 |
3.0164 |
3.0164 |
3.4943 |
3.4943 |
2.2483 |
2.2483 |
| C3 |
1.5605 |
2.5946 |
| 2.4796 |
1.5297 |
2.4725 |
3.5321 |
2.7804 |
2.1878 |
2.2151 |
1.0919 |
3.4113 |
2.9513 |
1.0937 |
2.2534 |
3.4062 |
| C4 |
1.5605 |
2.5946 |
2.4796 |
| 2.4725 |
1.5297 |
3.5321 |
2.7804 |
2.1878 |
2.2151 |
3.4113 |
1.0919 |
1.0937 |
2.9513 |
3.4062 |
2.2534 |
| C5 |
2.4446 |
1.5183 |
1.5297 |
2.4725 |
|
1.5217 |
2.2276 |
2.2553 |
2.9260 |
3.3748 |
2.1965 |
3.3518 |
3.0399 |
2.1516 |
1.0794 |
2.2735 |
| C6 |
2.4446 |
1.5183 |
2.4725 |
1.5297 |
1.5217 |
| 2.2276 |
2.2553 |
2.9260 |
3.3748 |
3.3518 |
2.1965 |
2.1516 |
3.0399 |
2.2735 |
1.0794 |
| H7 |
3.9230 |
1.0812 |
3.5321 |
3.5321 |
2.2276 |
2.2276 |
| 1.8115 |
3.8872 |
5.0061 |
3.8627 |
3.8627 |
4.3556 |
4.3556 |
2.5311 |
2.5311 |
| H8 |
2.6910 |
1.0810 |
2.7804 |
2.7804 |
2.2553 |
2.2553 |
1.8115 |
| 2.2787 |
3.7520 |
2.9587 |
2.9587 |
3.8306 |
3.8306 |
3.1228 |
3.1228 |
| H9 |
1.0915 |
2.8423 |
2.1878 |
2.1878 |
2.9260 |
2.9260 |
3.8872 |
2.2787 |
| 1.7609 |
2.4137 |
2.4137 |
3.0547 |
3.0547 |
3.9728 |
3.9728 |
| H10 |
1.0907 |
3.9302 |
2.2151 |
2.2151 |
3.3748 |
3.3748 |
5.0061 |
3.7520 |
1.7609 |
| 2.7528 |
2.7528 |
2.4235 |
2.4235 |
4.2703 |
4.2703 |
| H11 |
2.2148 |
3.0164 |
1.0919 |
3.4113 |
2.1965 |
3.3518 |
3.8627 |
2.9587 |
2.4137 |
2.7528 |
| 4.2123 |
3.9876 |
1.7708 |
2.7525 |
4.3197 |
| H12 |
2.2148 |
3.0164 |
3.4113 |
1.0919 |
3.3518 |
2.1965 |
3.8627 |
2.9587 |
2.4137 |
2.7528 |
4.2123 |
| 1.7708 |
3.9876 |
4.3197 |
2.7525 |
| H13 |
2.1925 |
3.4943 |
2.9513 |
1.0937 |
3.0399 |
2.1516 |
4.3556 |
3.8306 |
3.0547 |
2.4235 |
3.9876 |
1.7708 |
| 3.0305 |
3.7779 |
2.5097 |
| H14 |
2.1925 |
3.4943 |
1.0937 |
2.9513 |
2.1516 |
3.0399 |
4.3556 |
3.8306 |
3.0547 |
2.4235 |
1.7708 |
3.9876 |
3.0305 |
| 2.5097 |
3.7779 |
| H15 |
3.4386 |
2.2483 |
2.2534 |
3.4062 |
1.0794 |
2.2735 |
2.5311 |
3.1228 |
3.9728 |
4.2703 |
2.7525 |
4.3197 |
3.7779 |
2.5097 |
| 2.6312 |
| H16 |
3.4386 |
2.2483 |
3.4062 |
2.2534 |
2.2735 |
1.0794 |
2.5311 |
3.1228 |
3.9728 |
4.2703 |
4.3197 |
2.7525 |
2.5097 |
3.7779 |
2.6312 |
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Maximum atom distance is 5.0061Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.566 |
|
C1 |
C4 |
C6 |
104.566 |
|
C2 |
C5 |
C3 |
116.692 |
|
C2 |
C5 |
C6 |
59.925 |
|
C2 |
C6 |
C4 |
116.692 |
|
C2 |
C6 |
C5 |
59.925 |
|
C3 |
C1 |
C4 |
105.212 |
|
C3 |
C5 |
C6 |
108.245 |
|
C4 |
C6 |
C5 |
108.245 |
|
C5 |
C2 |
C6 |
60.151 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.024 |
|
C1 |
C3 |
H14 |
110.145 |
|
C1 |
C4 |
H12 |
112.024 |
|
C1 |
C4 |
H13 |
110.145 |
|
C2 |
C5 |
H15 |
118.911 |
|
C2 |
C6 |
H16 |
118.911 |
|
C3 |
C1 |
H9 |
109.903 |
|
C3 |
C1 |
H10 |
112.117 |
|
C3 |
C5 |
H15 |
118.441 |
|
C4 |
C1 |
H9 |
109.903 |
|
C4 |
C1 |
H10 |
112.117 |
|
C4 |
C6 |
H16 |
118.441 |
|
C5 |
C2 |
H7 |
116.957 |
|
C5 |
C2 |
H8 |
119.427 |
|
C5 |
C3 |
H11 |
112.758 |
|
C5 |
C3 |
H14 |
109.065 |
|
C5 |
C6 |
H16 |
120.925 |
|
C6 |
C2 |
H7 |
116.957 |
|
C6 |
C2 |
H8 |
119.427 |
|
C6 |
C4 |
H12 |
112.758 |
|
C6 |
C4 |
H13 |
109.065 |
|
C6 |
C5 |
H15 |
120.925 |
|
H7 |
C2 |
H8 |
113.816 |
|
H9 |
C1 |
H10 |
107.592 |
|
H11 |
C3 |
H14 |
108.229 |
|
H12 |
C4 |
H13 |
108.229 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.