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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
wB97X-D/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1814 |
1.4503 |
0.0000 |
|
1.3988 |
0.0000 |
-0.4239 |
| C2 |
-0.9333 |
-1.2924 |
0.0000 |
|
-1.4316 |
0.0000 |
-0.7014 |
| C3 |
0.2925 |
0.6323 |
1.2321 |
|
0.6726 |
1.2321 |
0.1814 |
| C4 |
0.2925 |
0.6323 |
-1.2321 |
|
0.6726 |
-1.2321 |
0.1814 |
| C5 |
0.2925 |
-0.8193 |
0.7619 |
|
-0.7580 |
0.7619 |
0.4267 |
| C6 |
0.2925 |
-0.8193 |
-0.7619 |
|
-0.7580 |
-0.7619 |
0.4267 |
| H7 |
-1.1287 |
-2.3586 |
0.0000 |
|
-2.5154 |
0.0000 |
-0.7138 |
| H8 |
-1.8265 |
-0.6784 |
0.0000 |
|
-0.9774 |
0.0000 |
-1.6855 |
| H9 |
-1.2733 |
1.5233 |
0.0000 |
|
1.2861 |
0.0000 |
-1.5125 |
| H10 |
0.2156 |
2.4690 |
0.0000 |
|
2.4699 |
0.0000 |
-0.2048 |
| H11 |
-0.3468 |
0.7977 |
2.1053 |
|
0.7276 |
2.1053 |
-0.4766 |
| H12 |
-0.3468 |
0.7977 |
-2.1053 |
|
0.7276 |
-2.1053 |
-0.4766 |
| H13 |
1.3171 |
0.9189 |
-1.4968 |
|
1.1283 |
-1.4968 |
1.1428 |
| H14 |
1.3171 |
0.9189 |
1.4968 |
|
1.1283 |
1.4968 |
1.1428 |
| H15 |
0.8704 |
-1.5459 |
1.3181 |
|
-1.3765 |
1.3181 |
1.1192 |
| H16 |
0.8704 |
-1.5459 |
-1.3181 |
|
-1.3765 |
-1.3181 |
1.1192 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8439 |
1.5530 |
1.5530 |
2.4405 |
2.4405 |
3.9249 |
2.6903 |
1.0944 |
1.0933 |
2.2103 |
2.2103 |
2.1836 |
2.1836 |
3.4381 |
3.4381 |
| C2 |
2.8439 |
| 2.5933 |
2.5933 |
1.5188 |
1.5188 |
1.0839 |
1.0839 |
2.8362 |
3.9330 |
3.0240 |
3.0240 |
3.4920 |
3.4920 |
2.2483 |
2.2483 |
| C3 |
1.5530 |
2.5933 |
| 2.4643 |
1.5258 |
2.4664 |
3.5331 |
2.7796 |
2.1826 |
2.2131 |
1.0947 |
3.4021 |
2.9290 |
1.0964 |
2.2552 |
3.4032 |
| C4 |
1.5530 |
2.5933 |
2.4643 |
| 2.4664 |
1.5258 |
3.5331 |
2.7796 |
2.1826 |
2.2131 |
3.4021 |
1.0947 |
1.0964 |
2.9290 |
3.4032 |
2.2552 |
| C5 |
2.4405 |
1.5188 |
1.5258 |
2.4664 |
|
1.5238 |
2.2293 |
2.2562 |
2.9189 |
3.3763 |
2.1973 |
3.3532 |
3.0286 |
2.1473 |
1.0823 |
2.2778 |
| C6 |
2.4405 |
1.5188 |
2.4664 |
1.5258 |
1.5238 |
| 2.2293 |
2.2562 |
2.9189 |
3.3763 |
3.3532 |
2.1973 |
2.1473 |
3.0286 |
2.2778 |
1.0823 |
| H7 |
3.9249 |
1.0839 |
3.5331 |
3.5331 |
2.2293 |
2.2293 |
| 1.8193 |
3.8845 |
5.0113 |
3.8737 |
3.8737 |
4.3548 |
4.3548 |
2.5287 |
2.5287 |
| H8 |
2.6903 |
1.0839 |
2.7796 |
2.7796 |
2.2562 |
2.2562 |
1.8193 |
| 2.2701 |
3.7518 |
2.9666 |
2.9666 |
3.8306 |
3.8306 |
3.1246 |
3.1246 |
| H9 |
1.0944 |
2.8362 |
2.1826 |
2.1826 |
2.9189 |
2.9189 |
3.8845 |
2.2701 |
| 1.7639 |
2.4119 |
2.4119 |
3.0522 |
3.0522 |
3.9690 |
3.9690 |
| H10 |
1.0933 |
3.9330 |
2.2131 |
2.2131 |
3.3763 |
3.3763 |
5.0113 |
3.7518 |
1.7639 |
| 2.7462 |
2.7462 |
2.4200 |
2.4200 |
4.2762 |
4.2762 |
| H11 |
2.2103 |
3.0240 |
1.0947 |
3.4021 |
2.1973 |
3.3532 |
3.8737 |
2.9666 |
2.4119 |
2.7462 |
| 4.2105 |
3.9696 |
1.7758 |
2.7557 |
4.3236 |
| H12 |
2.2103 |
3.0240 |
3.4021 |
1.0947 |
3.3532 |
2.1973 |
3.8737 |
2.9666 |
2.4119 |
2.7462 |
4.2105 |
| 1.7758 |
3.9696 |
4.3236 |
2.7557 |
| H13 |
2.1836 |
3.4920 |
2.9290 |
1.0964 |
3.0286 |
2.1473 |
4.3548 |
3.8306 |
3.0522 |
2.4200 |
3.9696 |
1.7758 |
| 2.9935 |
3.7680 |
2.5113 |
| H14 |
2.1836 |
3.4920 |
1.0964 |
2.9290 |
2.1473 |
3.0286 |
4.3548 |
3.8306 |
3.0522 |
2.4200 |
1.7758 |
3.9696 |
2.9935 |
| 2.5113 |
3.7680 |
| H15 |
3.4381 |
2.2483 |
2.2552 |
3.4032 |
1.0823 |
2.2778 |
2.5287 |
3.1246 |
3.9690 |
4.2762 |
2.7557 |
4.3236 |
3.7680 |
2.5113 |
| 2.6361 |
| H16 |
3.4381 |
2.2483 |
3.4032 |
2.2552 |
2.2778 |
1.0823 |
2.5287 |
3.1246 |
3.9690 |
4.2762 |
4.3236 |
2.7557 |
2.5113 |
3.7680 |
2.6361 |
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Maximum atom distance is 5.0113Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.868 |
|
C1 |
C4 |
C6 |
104.868 |
|
C2 |
C5 |
C3 |
116.806 |
|
C2 |
C5 |
C6 |
59.892 |
|
C2 |
C6 |
C4 |
116.806 |
|
C2 |
C6 |
C5 |
59.892 |
|
C3 |
C1 |
C4 |
105.004 |
|
C3 |
C5 |
C6 |
107.950 |
|
C4 |
C6 |
C5 |
107.950 |
|
C5 |
C2 |
C6 |
60.217 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.024 |
|
C1 |
C3 |
H14 |
109.813 |
|
C1 |
C4 |
H12 |
112.024 |
|
C1 |
C4 |
H13 |
109.813 |
|
C2 |
C5 |
H15 |
118.657 |
|
C2 |
C6 |
H16 |
118.657 |
|
C3 |
C1 |
H9 |
109.851 |
|
C3 |
C1 |
H10 |
112.335 |
|
C3 |
C5 |
H15 |
118.708 |
|
C4 |
C1 |
H9 |
109.851 |
|
C4 |
C1 |
H10 |
112.335 |
|
C4 |
C6 |
H16 |
118.708 |
|
C5 |
C2 |
H7 |
116.870 |
|
C5 |
C2 |
H8 |
119.248 |
|
C5 |
C3 |
H11 |
112.930 |
|
C5 |
C3 |
H14 |
108.849 |
|
C5 |
C6 |
H16 |
120.923 |
|
C6 |
C2 |
H7 |
116.870 |
|
C6 |
C2 |
H8 |
119.248 |
|
C6 |
C4 |
H12 |
112.930 |
|
C6 |
C4 |
H13 |
108.849 |
|
C6 |
C5 |
H15 |
120.923 |
|
H7 |
C2 |
H8 |
114.115 |
|
H9 |
C1 |
H10 |
107.465 |
|
H11 |
C3 |
H14 |
108.283 |
|
H12 |
C4 |
H13 |
108.283 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.