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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
MP3=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1852 |
1.4398 |
0.0000 |
|
0.0306 |
-0.1826 |
1.4398 |
| C2 |
-0.9216 |
-1.2923 |
0.0000 |
|
0.1524 |
-0.9089 |
-1.2923 |
| C3 |
0.2905 |
0.6323 |
1.2262 |
|
1.1612 |
0.4892 |
0.6323 |
| C4 |
0.2905 |
0.6323 |
-1.2262 |
|
-1.2573 |
0.0838 |
0.6323 |
| C5 |
0.2905 |
-0.8125 |
0.7543 |
|
0.6959 |
0.4112 |
-0.8125 |
| C6 |
0.2905 |
-0.8125 |
-0.7543 |
|
-0.7919 |
0.1618 |
-0.8125 |
| H7 |
-1.1096 |
-2.3557 |
0.0000 |
|
0.1834 |
-1.0943 |
-2.3557 |
| H8 |
-1.8194 |
-0.6894 |
0.0000 |
|
0.3008 |
-1.7944 |
-0.6894 |
| H9 |
-1.2720 |
1.5137 |
0.0000 |
|
0.2103 |
-1.2545 |
1.5137 |
| H10 |
0.2023 |
2.4568 |
0.0000 |
|
-0.0334 |
0.1995 |
2.4568 |
| H11 |
-0.3438 |
0.7973 |
2.0975 |
|
2.1254 |
0.0077 |
0.7973 |
| H12 |
-0.3438 |
0.7973 |
-2.0975 |
|
-2.0118 |
-0.6858 |
0.7973 |
| H13 |
1.3082 |
0.9168 |
-1.4989 |
|
-1.6946 |
1.0424 |
0.9168 |
| H14 |
1.3082 |
0.9168 |
1.4989 |
|
1.2620 |
1.5380 |
0.9168 |
| H15 |
0.8690 |
-1.5378 |
1.3077 |
|
1.1461 |
1.0733 |
-1.5378 |
| H16 |
0.8690 |
-1.5378 |
-1.3077 |
|
-1.4334 |
0.6409 |
-1.5378 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8296 |
1.5433 |
1.5433 |
2.4225 |
2.4225 |
3.9065 |
2.6841 |
1.0894 |
1.0883 |
2.1994 |
2.1994 |
2.1796 |
2.1796 |
3.4187 |
3.4187 |
| C2 |
2.8296 |
| 2.5839 |
2.5839 |
1.5061 |
1.5061 |
1.0799 |
1.0815 |
2.8278 |
3.9140 |
3.0165 |
3.0165 |
3.4783 |
3.4783 |
2.2309 |
2.2309 |
| C3 |
1.5433 |
2.5839 |
| 2.4523 |
1.5199 |
2.4514 |
3.5202 |
2.7753 |
2.1730 |
2.2000 |
1.0903 |
3.3876 |
2.9228 |
1.0914 |
2.2473 |
3.3859 |
| C4 |
1.5433 |
2.5839 |
2.4523 |
| 2.4514 |
1.5199 |
3.5202 |
2.7753 |
2.1730 |
2.2000 |
3.3876 |
1.0903 |
1.0914 |
2.9228 |
3.3859 |
2.2473 |
| C5 |
2.4225 |
1.5061 |
1.5199 |
2.4514 |
|
1.5085 |
2.2160 |
2.2441 |
2.9020 |
3.3564 |
2.1904 |
3.3356 |
3.0171 |
2.1403 |
1.0802 |
2.2611 |
| C6 |
2.4225 |
1.5061 |
2.4514 |
1.5199 |
1.5085 |
| 2.2160 |
2.2441 |
2.9020 |
3.3564 |
3.3356 |
2.1904 |
2.1403 |
3.0171 |
2.2611 |
1.0802 |
| H7 |
3.9065 |
1.0799 |
3.5202 |
3.5202 |
2.2160 |
2.2160 |
| 1.8112 |
3.8728 |
4.9881 |
3.8636 |
3.8636 |
4.3361 |
4.3361 |
2.5088 |
2.5088 |
| H8 |
2.6841 |
1.0815 |
2.7753 |
2.7753 |
2.2441 |
2.2441 |
1.8112 |
| 2.2701 |
3.7398 |
2.9643 |
2.9643 |
3.8221 |
3.8221 |
3.1077 |
3.1077 |
| H9 |
1.0894 |
2.8278 |
2.1730 |
2.1730 |
2.9020 |
2.9020 |
3.8728 |
2.2701 |
| 1.7502 |
2.4030 |
2.4030 |
3.0431 |
3.0431 |
3.9504 |
3.9504 |
| H10 |
1.0883 |
3.9140 |
2.2000 |
2.2000 |
3.3564 |
3.3564 |
4.9881 |
3.7398 |
1.7502 |
| 2.7298 |
2.7298 |
2.4170 |
2.4170 |
4.2558 |
4.2558 |
| H11 |
2.1994 |
3.0165 |
1.0903 |
3.3876 |
2.1904 |
3.3356 |
3.8636 |
2.9643 |
2.4030 |
2.7298 |
| 4.1949 |
3.9595 |
1.7611 |
2.7472 |
4.3033 |
| H12 |
2.1994 |
3.0165 |
3.3876 |
1.0903 |
3.3356 |
2.1904 |
3.8636 |
2.9643 |
2.4030 |
2.7298 |
4.1949 |
| 1.7611 |
3.9595 |
4.3033 |
2.7472 |
| H13 |
2.1796 |
3.4783 |
2.9228 |
1.0914 |
3.0171 |
2.1403 |
4.3361 |
3.8221 |
3.0431 |
2.4170 |
3.9595 |
1.7611 |
| 2.9979 |
3.7543 |
2.5008 |
| H14 |
2.1796 |
3.4783 |
1.0914 |
2.9228 |
2.1403 |
3.0171 |
4.3361 |
3.8221 |
3.0431 |
2.4170 |
1.7611 |
3.9595 |
2.9979 |
| 2.5008 |
3.7543 |
| H15 |
3.4187 |
2.2309 |
2.2473 |
3.3859 |
1.0802 |
2.2611 |
2.5088 |
3.1077 |
3.9504 |
4.2558 |
2.7472 |
4.3033 |
3.7543 |
2.5008 |
| 2.6155 |
| H16 |
3.4187 |
2.2309 |
3.3859 |
2.2473 |
2.2611 |
1.0802 |
2.5088 |
3.1077 |
3.9504 |
4.2558 |
4.3033 |
2.7472 |
2.5008 |
3.7543 |
2.6155 |
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Maximum atom distance is 4.9881Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.520 |
|
C1 |
C4 |
C6 |
104.520 |
|
C2 |
C5 |
C3 |
117.276 |
|
C2 |
C5 |
C6 |
59.947 |
|
C2 |
C6 |
C4 |
117.276 |
|
C2 |
C6 |
C5 |
59.947 |
|
C3 |
C1 |
C4 |
105.215 |
|
C3 |
C5 |
C6 |
108.087 |
|
C4 |
C6 |
C5 |
108.087 |
|
C5 |
C2 |
C6 |
60.107 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.114 |
|
C1 |
C3 |
H14 |
110.464 |
|
C1 |
C4 |
H12 |
112.114 |
|
C1 |
C4 |
H13 |
110.464 |
|
C2 |
C5 |
H15 |
118.279 |
|
C2 |
C6 |
H16 |
118.279 |
|
C3 |
C1 |
H9 |
110.060 |
|
C3 |
C1 |
H10 |
112.286 |
|
C3 |
C5 |
H15 |
118.626 |
|
C4 |
C1 |
H9 |
110.060 |
|
C4 |
C1 |
H10 |
112.286 |
|
C4 |
C6 |
H16 |
118.626 |
|
C5 |
C2 |
H7 |
116.985 |
|
C5 |
C2 |
H8 |
119.378 |
|
C5 |
C3 |
H11 |
113.076 |
|
C5 |
C3 |
H14 |
108.989 |
|
C5 |
C6 |
H16 |
120.820 |
|
C6 |
C2 |
H7 |
116.985 |
|
C6 |
C2 |
H8 |
119.378 |
|
C6 |
C4 |
H12 |
113.076 |
|
C6 |
C4 |
H13 |
108.989 |
|
C6 |
C5 |
H15 |
120.820 |
|
H7 |
C2 |
H8 |
113.857 |
|
H9 |
C1 |
H10 |
106.967 |
|
H11 |
C3 |
H14 |
107.655 |
|
H12 |
C4 |
H13 |
107.655 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.