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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1830 |
1.4362 |
0.0000 |
|
1.3859 |
0.0000 |
-0.4188 |
| C2 |
-0.9170 |
-1.2891 |
0.0000 |
|
-1.4234 |
0.0000 |
-0.6904 |
| C3 |
0.2887 |
0.6299 |
1.2216 |
|
0.6690 |
1.2216 |
0.1801 |
| C4 |
0.2887 |
0.6299 |
-1.2216 |
|
0.6690 |
-1.2216 |
0.1801 |
| C5 |
0.2887 |
-0.8097 |
0.7502 |
|
-0.7506 |
0.7502 |
0.4190 |
| C6 |
0.2887 |
-0.8097 |
-0.7502 |
|
-0.7506 |
-0.7502 |
0.4190 |
| H7 |
-1.1028 |
-2.3534 |
0.0000 |
|
-2.5038 |
0.0000 |
-0.6970 |
| H8 |
-1.8180 |
-0.6910 |
0.0000 |
|
-0.9832 |
0.0000 |
-1.6781 |
| H9 |
-1.2689 |
1.5168 |
0.0000 |
|
1.2852 |
0.0000 |
-1.5030 |
| H10 |
0.2080 |
2.4518 |
0.0000 |
|
2.4523 |
0.0000 |
-0.2018 |
| H11 |
-0.3449 |
0.7951 |
2.0932 |
|
0.7268 |
2.0932 |
-0.4721 |
| H12 |
-0.3449 |
0.7951 |
-2.0932 |
|
0.7268 |
-2.0932 |
-0.4721 |
| H13 |
1.3051 |
0.9150 |
-1.4972 |
|
1.1189 |
-1.4972 |
1.1351 |
| H14 |
1.3051 |
0.9150 |
1.4972 |
|
1.1189 |
1.4972 |
1.1351 |
| H15 |
0.8671 |
-1.5343 |
1.3057 |
|
-1.3692 |
1.3057 |
1.1097 |
| H16 |
0.8671 |
-1.5343 |
-1.3057 |
|
-1.3692 |
-1.3057 |
1.1097 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8224 |
1.5378 |
1.5378 |
2.4144 |
2.4144 |
3.8996 |
2.6829 |
1.0889 |
1.0883 |
2.1951 |
2.1951 |
2.1743 |
2.1743 |
3.4105 |
3.4105 |
| C2 |
2.8224 |
| 2.5746 |
2.5746 |
1.4988 |
1.4988 |
1.0804 |
1.0814 |
2.8279 |
3.9065 |
3.0087 |
3.0087 |
3.4695 |
3.4695 |
2.2244 |
2.2244 |
| C3 |
1.5378 |
2.5746 |
| 2.4432 |
1.5148 |
2.4414 |
3.5112 |
2.7704 |
2.1691 |
2.1951 |
1.0901 |
3.3788 |
2.9165 |
1.0910 |
2.2418 |
3.3772 |
| C4 |
1.5378 |
2.5746 |
2.4432 |
| 2.4414 |
1.5148 |
3.5112 |
2.7704 |
2.1691 |
2.1951 |
3.3788 |
1.0901 |
1.0910 |
2.9165 |
3.3772 |
2.2418 |
| C5 |
2.4144 |
1.4988 |
1.5148 |
2.4414 |
|
1.5004 |
2.2095 |
2.2393 |
2.8985 |
3.3477 |
2.1864 |
3.3259 |
3.0097 |
2.1368 |
1.0809 |
2.2553 |
| C6 |
2.4144 |
1.4988 |
2.4414 |
1.5148 |
1.5004 |
| 2.2095 |
2.2393 |
2.8985 |
3.3477 |
3.3259 |
2.1864 |
2.1368 |
3.0097 |
2.2553 |
1.0809 |
| H7 |
3.8996 |
1.0804 |
3.5112 |
3.5112 |
2.2095 |
2.2095 |
| 1.8097 |
3.8738 |
4.9808 |
3.8560 |
3.8560 |
4.3269 |
4.3269 |
2.5012 |
2.5012 |
| H8 |
2.6829 |
1.0814 |
2.7704 |
2.7704 |
2.2393 |
2.2393 |
1.8097 |
| 2.2751 |
3.7393 |
2.9597 |
2.9597 |
3.8176 |
3.8176 |
3.1025 |
3.1025 |
| H9 |
1.0889 |
2.8279 |
2.1691 |
2.1691 |
2.8985 |
2.8985 |
3.8738 |
2.2751 |
| 1.7480 |
2.3992 |
2.3992 |
3.0379 |
3.0379 |
3.9467 |
3.9467 |
| H10 |
1.0883 |
3.9065 |
2.1951 |
2.1951 |
3.3477 |
3.3477 |
4.9808 |
3.7393 |
1.7480 |
| 2.7262 |
2.7262 |
2.4098 |
2.4098 |
4.2460 |
4.2460 |
| H11 |
2.1951 |
3.0087 |
1.0901 |
3.3788 |
2.1864 |
3.3259 |
3.8560 |
2.9597 |
2.3992 |
2.7262 |
| 4.1863 |
3.9532 |
1.7584 |
2.7414 |
4.2950 |
| H12 |
2.1951 |
3.0087 |
3.3788 |
1.0901 |
3.3259 |
2.1864 |
3.8560 |
2.9597 |
2.3992 |
2.7262 |
4.1863 |
| 1.7584 |
3.9532 |
4.2950 |
2.7414 |
| H13 |
2.1743 |
3.4695 |
2.9165 |
1.0910 |
3.0097 |
2.1368 |
4.3269 |
3.8176 |
3.0379 |
2.4098 |
3.9532 |
1.7584 |
| 2.9944 |
3.7480 |
2.4956 |
| H14 |
2.1743 |
3.4695 |
1.0910 |
2.9165 |
2.1368 |
3.0097 |
4.3269 |
3.8176 |
3.0379 |
2.4098 |
1.7584 |
3.9532 |
2.9944 |
| 2.4956 |
3.7480 |
| H15 |
3.4105 |
2.2244 |
2.2418 |
3.3772 |
1.0809 |
2.2553 |
2.5012 |
3.1025 |
3.9467 |
4.2460 |
2.7414 |
4.2950 |
3.7480 |
2.4956 |
| 2.6114 |
| H16 |
3.4105 |
2.2244 |
3.3772 |
2.2418 |
2.2553 |
1.0809 |
2.5012 |
3.1025 |
3.9467 |
4.2460 |
4.2950 |
2.7414 |
2.4956 |
3.7480 |
2.6114 |
|
Maximum atom distance is 4.9808Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.542 |
|
C1 |
C4 |
C6 |
104.542 |
|
C2 |
C5 |
C3 |
117.372 |
|
C2 |
C5 |
C6 |
59.965 |
|
C2 |
C6 |
C4 |
117.372 |
|
C2 |
C6 |
C5 |
59.965 |
|
C3 |
C1 |
C4 |
105.190 |
|
C3 |
C5 |
C6 |
108.131 |
|
C4 |
C6 |
C5 |
108.131 |
|
C5 |
C2 |
C6 |
60.071 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.174 |
|
C1 |
C3 |
H14 |
110.451 |
|
C1 |
C4 |
H12 |
112.174 |
|
C1 |
C4 |
H13 |
110.451 |
|
C2 |
C5 |
H15 |
118.248 |
|
C2 |
C6 |
H16 |
118.248 |
|
C3 |
C1 |
H9 |
110.164 |
|
C3 |
C1 |
H10 |
112.278 |
|
C3 |
C5 |
H15 |
118.503 |
|
C4 |
C1 |
H9 |
110.164 |
|
C4 |
C1 |
H10 |
112.278 |
|
C4 |
C6 |
H16 |
118.503 |
|
C5 |
C2 |
H7 |
116.967 |
|
C5 |
C2 |
H8 |
119.557 |
|
C5 |
C3 |
H11 |
113.130 |
|
C5 |
C3 |
H14 |
109.085 |
|
C5 |
C6 |
H16 |
120.927 |
|
C6 |
C2 |
H7 |
116.967 |
|
C6 |
C2 |
H8 |
119.557 |
|
C6 |
C4 |
H12 |
113.130 |
|
C6 |
C4 |
H13 |
109.085 |
|
C6 |
C5 |
H15 |
120.927 |
|
H7 |
C2 |
H8 |
113.675 |
|
H9 |
C1 |
H10 |
106.811 |
|
H11 |
C3 |
H14 |
107.448 |
|
H12 |
C4 |
H13 |
107.448 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.