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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
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1816 |
1.4397 |
0.0000 |
|
0.0302 |
-0.1791 |
1.4397 |
| C2 |
-0.9193 |
-1.2936 |
0.0000 |
|
0.1529 |
-0.9065 |
-1.2936 |
| C3 |
0.2888 |
0.6313 |
1.2242 |
|
1.1591 |
0.4884 |
0.6313 |
| C4 |
0.2888 |
0.6313 |
-1.2242 |
|
-1.2552 |
0.0813 |
0.6313 |
| C5 |
0.2888 |
-0.8111 |
0.7531 |
|
0.6946 |
0.4100 |
-0.8111 |
| C6 |
0.2888 |
-0.8111 |
-0.7531 |
|
-0.7907 |
0.1596 |
-0.8111 |
| H7 |
-1.1040 |
-2.3626 |
0.0000 |
|
0.1836 |
-1.0886 |
-2.3626 |
| H8 |
-1.8246 |
-0.6930 |
0.0000 |
|
0.3034 |
-1.7992 |
-0.6930 |
| H9 |
-1.2721 |
1.5229 |
0.0000 |
|
0.2115 |
-1.2544 |
1.5229 |
| H10 |
0.2107 |
2.4594 |
0.0000 |
|
-0.0350 |
0.2078 |
2.4594 |
| H11 |
-0.3472 |
0.7992 |
2.0991 |
|
2.1277 |
0.0066 |
0.7992 |
| H12 |
-0.3472 |
0.7992 |
-2.0991 |
|
-2.0122 |
-0.6914 |
0.7992 |
| H13 |
1.3094 |
0.9162 |
-1.5026 |
|
-1.6994 |
1.0414 |
0.9162 |
| H14 |
1.3094 |
0.9162 |
1.5026 |
|
1.2639 |
1.5410 |
0.9162 |
| H15 |
0.8698 |
-1.5381 |
1.3118 |
|
1.1489 |
1.0758 |
-1.5381 |
| H16 |
0.8698 |
-1.5381 |
-1.3118 |
|
-1.4381 |
0.6396 |
-1.5381 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8310 |
1.5406 |
1.5406 |
2.4196 |
2.4196 |
3.9126 |
2.6922 |
1.0936 |
1.0926 |
2.2009 |
2.2009 |
2.1806 |
2.1806 |
3.4196 |
3.4196 |
| C2 |
2.8310 |
| 2.5813 |
2.5813 |
1.5032 |
1.5032 |
1.0849 |
1.0864 |
2.8385 |
3.9194 |
3.0188 |
3.0188 |
3.4797 |
3.4797 |
2.2319 |
2.2319 |
| C3 |
1.5406 |
2.5813 |
| 2.4484 |
1.5174 |
2.4475 |
3.5217 |
2.7783 |
2.1749 |
2.2015 |
1.0947 |
3.3878 |
2.9254 |
1.0956 |
2.2475 |
3.3874 |
| C4 |
1.5406 |
2.5813 |
2.4484 |
| 2.4475 |
1.5174 |
3.5217 |
2.7783 |
2.1749 |
2.2015 |
3.3878 |
1.0947 |
1.0956 |
2.9254 |
3.3874 |
2.2475 |
| C5 |
2.4196 |
1.5032 |
1.5174 |
2.4475 |
|
1.5063 |
2.2168 |
2.2468 |
2.9071 |
3.3570 |
2.1930 |
3.3366 |
3.0188 |
2.1417 |
1.0854 |
2.2649 |
| C6 |
2.4196 |
1.5032 |
2.4475 |
1.5174 |
1.5063 |
| 2.2168 |
2.2468 |
2.9071 |
3.3570 |
3.3366 |
2.1930 |
2.1417 |
3.0188 |
2.2649 |
1.0854 |
| H7 |
3.9126 |
1.0849 |
3.5217 |
3.5217 |
2.2168 |
2.2168 |
| 1.8185 |
3.8892 |
4.9980 |
3.8699 |
3.8699 |
4.3397 |
4.3397 |
2.5093 |
2.5093 |
| H8 |
2.6922 |
1.0864 |
2.7783 |
2.7783 |
2.2468 |
2.2468 |
1.8185 |
| 2.2838 |
3.7523 |
2.9691 |
2.9691 |
3.8301 |
3.8301 |
3.1137 |
3.1137 |
| H9 |
1.0936 |
2.8385 |
2.1749 |
2.1749 |
2.9071 |
2.9071 |
3.8892 |
2.2838 |
| 1.7537 |
2.4053 |
2.4053 |
3.0480 |
3.0480 |
3.9596 |
3.9596 |
| H10 |
1.0926 |
3.9194 |
2.2015 |
2.2015 |
3.3570 |
3.3570 |
4.9980 |
3.7523 |
1.7537 |
| 2.7339 |
2.7339 |
2.4179 |
2.4179 |
4.2585 |
4.2585 |
| H11 |
2.2009 |
3.0188 |
1.0947 |
3.3878 |
2.1930 |
3.3366 |
3.8699 |
2.9691 |
2.4053 |
2.7339 |
| 4.1983 |
3.9662 |
1.7647 |
2.7502 |
4.3102 |
| H12 |
2.2009 |
3.0188 |
3.3878 |
1.0947 |
3.3366 |
2.1930 |
3.8699 |
2.9691 |
2.4053 |
2.7339 |
4.1983 |
| 1.7647 |
3.9662 |
4.3102 |
2.7502 |
| H13 |
2.1806 |
3.4797 |
2.9254 |
1.0956 |
3.0188 |
2.1417 |
4.3397 |
3.8301 |
3.0480 |
2.4179 |
3.9662 |
1.7647 |
| 3.0051 |
3.7600 |
2.5006 |
| H14 |
2.1806 |
3.4797 |
1.0956 |
2.9254 |
2.1417 |
3.0188 |
4.3397 |
3.8301 |
3.0480 |
2.4179 |
1.7647 |
3.9662 |
3.0051 |
| 2.5006 |
3.7600 |
| H15 |
3.4196 |
2.2319 |
2.2475 |
3.3874 |
1.0854 |
2.2649 |
2.5093 |
3.1137 |
3.9596 |
4.2585 |
2.7502 |
4.3102 |
3.7600 |
2.5006 |
| 2.6235 |
| H16 |
3.4196 |
2.2319 |
3.3874 |
2.2475 |
2.2649 |
1.0854 |
2.5093 |
3.1137 |
3.9596 |
4.2585 |
4.3102 |
2.7502 |
2.5006 |
3.7600 |
2.6235 |
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Maximum atom distance is 4.9980Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.603 |
|
C1 |
C4 |
C6 |
104.603 |
|
C2 |
C5 |
C3 |
117.427 |
|
C2 |
C5 |
C6 |
59.932 |
|
C2 |
C6 |
C4 |
117.427 |
|
C2 |
C6 |
C5 |
59.932 |
|
C3 |
C1 |
C4 |
105.238 |
|
C3 |
C5 |
C6 |
108.085 |
|
C4 |
C6 |
C5 |
108.085 |
|
C5 |
C2 |
C6 |
60.136 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.162 |
|
C1 |
C3 |
H14 |
110.484 |
|
C1 |
C4 |
H12 |
112.162 |
|
C1 |
C4 |
H13 |
110.484 |
|
C2 |
C5 |
H15 |
118.236 |
|
C2 |
C6 |
H16 |
118.236 |
|
C3 |
C1 |
H9 |
110.147 |
|
C3 |
C1 |
H10 |
112.337 |
|
C3 |
C5 |
H15 |
118.485 |
|
C4 |
C1 |
H9 |
110.147 |
|
C4 |
C1 |
H10 |
112.337 |
|
C4 |
C6 |
H16 |
118.485 |
|
C5 |
C2 |
H7 |
116.940 |
|
C5 |
C2 |
H8 |
119.494 |
|
C5 |
C3 |
H11 |
113.197 |
|
C5 |
C3 |
H14 |
109.030 |
|
C5 |
C6 |
H16 |
120.976 |
|
C6 |
C2 |
H7 |
116.940 |
|
C6 |
C2 |
H8 |
119.494 |
|
C6 |
C4 |
H12 |
113.197 |
|
C6 |
C4 |
H13 |
109.030 |
|
C6 |
C5 |
H15 |
120.976 |
|
H7 |
C2 |
H8 |
113.759 |
|
H9 |
C1 |
H10 |
106.679 |
|
H11 |
C3 |
H14 |
107.357 |
|
H12 |
C4 |
H13 |
107.357 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.