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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
MP2/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1853 |
1.4561 |
0.0000 |
|
1.4059 |
0.0000 |
-0.4216 |
| C2 |
-0.9373 |
-1.3053 |
0.0000 |
|
-1.4414 |
0.0000 |
-0.7105 |
| C3 |
0.2941 |
0.6385 |
1.2385 |
|
0.6781 |
1.2385 |
0.1853 |
| C4 |
0.2941 |
0.6385 |
-1.2385 |
|
0.6781 |
-1.2385 |
0.1853 |
| C5 |
0.2941 |
-0.8205 |
0.7635 |
|
-0.7612 |
0.7635 |
0.4247 |
| C6 |
0.2941 |
-0.8205 |
-0.7635 |
|
-0.7612 |
-0.7635 |
0.4247 |
| H7 |
-1.1184 |
-2.3883 |
0.0000 |
|
-2.5394 |
0.0000 |
-0.7116 |
| H8 |
-1.8523 |
-0.6991 |
0.0000 |
|
-0.9934 |
0.0000 |
-1.7126 |
| H9 |
-1.2861 |
1.5435 |
0.0000 |
|
1.3116 |
0.0000 |
-1.5219 |
| H10 |
0.2223 |
2.4833 |
0.0000 |
|
2.4862 |
0.0000 |
-0.1880 |
| H11 |
-0.3548 |
0.8006 |
2.1203 |
|
0.7316 |
2.1203 |
-0.4813 |
| H12 |
-0.3548 |
0.8006 |
-2.1203 |
|
0.7316 |
-2.1203 |
-0.4813 |
| H13 |
1.3254 |
0.9265 |
-1.5193 |
|
1.1313 |
-1.5193 |
1.1555 |
| H14 |
1.3254 |
0.9265 |
1.5193 |
|
1.1313 |
1.5193 |
1.1555 |
| H15 |
0.8856 |
-1.5572 |
1.3228 |
|
-1.3909 |
1.3228 |
1.1290 |
| H16 |
0.8856 |
-1.5572 |
-1.3228 |
|
-1.3909 |
-1.3228 |
1.1290 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8619 |
1.5594 |
1.5594 |
2.4486 |
2.4486 |
3.9560 |
2.7246 |
1.1043 |
1.1052 |
2.2258 |
2.2258 |
2.2070 |
2.2070 |
3.4607 |
3.4607 |
| C2 |
2.8619 |
| 2.6131 |
2.6131 |
1.5278 |
1.5278 |
1.0980 |
1.0977 |
2.8701 |
3.9621 |
3.0446 |
3.0446 |
3.5226 |
3.5226 |
2.2663 |
2.2663 |
| C3 |
1.5594 |
2.6131 |
| 2.4769 |
1.5344 |
2.4772 |
3.5624 |
2.8160 |
2.2022 |
2.2231 |
1.1068 |
3.4247 |
2.9584 |
1.1070 |
2.2756 |
3.4251 |
| C4 |
1.5594 |
2.6131 |
2.4769 |
| 2.4772 |
1.5344 |
3.5624 |
2.8160 |
2.2022 |
2.2231 |
3.4247 |
1.1068 |
1.1070 |
2.9584 |
3.4251 |
2.2756 |
| C5 |
2.4486 |
1.5278 |
1.5344 |
2.4772 |
|
1.5271 |
2.2441 |
2.2814 |
2.9442 |
3.3917 |
2.2113 |
3.3713 |
3.0540 |
2.1649 |
1.0980 |
2.2903 |
| C6 |
2.4486 |
1.5278 |
2.4772 |
1.5344 |
1.5271 |
| 2.2441 |
2.2814 |
2.9442 |
3.3917 |
3.3713 |
2.2113 |
2.1649 |
3.0540 |
2.2903 |
1.0980 |
| H7 |
3.9560 |
1.0980 |
3.5624 |
3.5624 |
2.2441 |
2.2441 |
| 1.8417 |
3.9353 |
5.0527 |
3.9048 |
3.9048 |
4.3896 |
4.3896 |
2.5410 |
2.5410 |
| H8 |
2.7246 |
1.0977 |
2.8160 |
2.8160 |
2.2814 |
2.2814 |
1.8417 |
| 2.3129 |
3.7989 |
2.9979 |
2.9979 |
3.8792 |
3.8792 |
3.1595 |
3.1595 |
| H9 |
1.1043 |
2.8701 |
2.2022 |
2.2022 |
2.9442 |
2.9442 |
3.9353 |
2.3129 |
| 1.7773 |
2.4321 |
2.4321 |
3.0837 |
3.0837 |
4.0101 |
4.0101 |
| H10 |
1.1052 |
3.9621 |
2.2231 |
2.2231 |
3.3917 |
3.3917 |
5.0527 |
3.7989 |
1.7773 |
| 2.7677 |
2.7677 |
2.4390 |
2.4390 |
4.3030 |
4.3030 |
| H11 |
2.2258 |
3.0446 |
1.1068 |
3.4247 |
2.2113 |
3.3713 |
3.9048 |
2.9979 |
2.4321 |
2.7677 |
| 4.2406 |
4.0107 |
1.7888 |
2.7810 |
4.3535 |
| H12 |
2.2258 |
3.0446 |
3.4247 |
1.1068 |
3.3713 |
2.2113 |
3.9048 |
2.9979 |
2.4321 |
2.7677 |
4.2406 |
| 1.7888 |
4.0107 |
4.3535 |
2.7810 |
| H13 |
2.2070 |
3.5226 |
2.9584 |
1.1070 |
3.0540 |
2.1649 |
4.3896 |
3.8792 |
3.0837 |
2.4390 |
4.0107 |
1.7888 |
| 3.0387 |
3.8000 |
2.5300 |
| H14 |
2.2070 |
3.5226 |
1.1070 |
2.9584 |
2.1649 |
3.0540 |
4.3896 |
3.8792 |
3.0837 |
2.4390 |
1.7888 |
4.0107 |
3.0387 |
| 2.5300 |
3.8000 |
| H15 |
3.4607 |
2.2663 |
2.2756 |
3.4251 |
1.0980 |
2.2903 |
2.5410 |
3.1595 |
4.0101 |
4.3030 |
2.7810 |
4.3535 |
3.8000 |
2.5300 |
| 2.6456 |
| H16 |
3.4607 |
2.2663 |
3.4251 |
2.2756 |
2.2903 |
1.0980 |
2.5410 |
3.1595 |
4.0101 |
4.3030 |
4.3535 |
2.7810 |
2.5300 |
3.8000 |
2.6456 |
|
Maximum atom distance is 5.0527Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.636 |
|
C1 |
C4 |
C6 |
104.636 |
|
C2 |
C5 |
C3 |
117.157 |
|
C2 |
C5 |
C6 |
60.016 |
|
C2 |
C6 |
C4 |
117.157 |
|
C2 |
C6 |
C5 |
60.016 |
|
C3 |
C1 |
C4 |
105.153 |
|
C3 |
C5 |
C6 |
108.030 |
|
C4 |
C6 |
C5 |
108.030 |
|
C5 |
C2 |
C6 |
59.968 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.076 |
|
C1 |
C3 |
H14 |
110.579 |
|
C1 |
C4 |
H12 |
112.076 |
|
C1 |
C4 |
H13 |
110.579 |
|
C2 |
C5 |
H15 |
118.415 |
|
C2 |
C6 |
H16 |
118.415 |
|
C3 |
C1 |
H9 |
110.360 |
|
C3 |
C1 |
H10 |
111.958 |
|
C3 |
C5 |
H15 |
118.711 |
|
C4 |
C1 |
H9 |
110.360 |
|
C4 |
C1 |
H10 |
111.958 |
|
C4 |
C6 |
H16 |
118.711 |
|
C5 |
C2 |
H7 |
116.485 |
|
C5 |
C2 |
H8 |
119.775 |
|
C5 |
C3 |
H11 |
112.696 |
|
C5 |
C3 |
H14 |
109.020 |
|
C5 |
C6 |
H16 |
120.624 |
|
C6 |
C2 |
H7 |
116.485 |
|
C6 |
C2 |
H8 |
119.775 |
|
C6 |
C4 |
H12 |
112.696 |
|
C6 |
C4 |
H13 |
109.020 |
|
C6 |
C5 |
H15 |
120.624 |
|
H7 |
C2 |
H8 |
114.028 |
|
H9 |
C1 |
H10 |
107.101 |
|
H11 |
C3 |
H14 |
107.813 |
|
H12 |
C4 |
H13 |
107.813 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.