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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
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1768 |
1.4438 |
0.0000 |
|
0.0295 |
-0.1743 |
1.4438 |
| C2 |
-0.9206 |
-1.2971 |
0.0000 |
|
0.1534 |
-0.9077 |
-1.2971 |
| C3 |
0.2877 |
0.6315 |
1.2255 |
|
1.1604 |
0.4879 |
0.6315 |
| C4 |
0.2877 |
0.6315 |
-1.2255 |
|
-1.2563 |
0.0794 |
0.6315 |
| C5 |
0.2877 |
-0.8119 |
0.7541 |
|
0.6956 |
0.4093 |
-0.8119 |
| C6 |
0.2877 |
-0.8119 |
-0.7541 |
|
-0.7915 |
0.1580 |
-0.8119 |
| H7 |
-1.1037 |
-2.3669 |
0.0000 |
|
0.1840 |
-1.0883 |
-2.3669 |
| H8 |
-1.8279 |
-0.6992 |
0.0000 |
|
0.3047 |
-1.8024 |
-0.6992 |
| H9 |
-1.2665 |
1.5380 |
0.0000 |
|
0.2111 |
-1.2488 |
1.5380 |
| H10 |
0.2232 |
2.4609 |
0.0000 |
|
-0.0372 |
0.2201 |
2.4609 |
| H11 |
-0.3509 |
0.7997 |
2.0992 |
|
2.1283 |
0.0039 |
0.7997 |
| H12 |
-0.3509 |
0.7997 |
-2.0992 |
|
-2.0114 |
-0.6958 |
0.7997 |
| H13 |
1.3078 |
0.9151 |
-1.5096 |
|
-1.7064 |
1.0379 |
0.9151 |
| H14 |
1.3078 |
0.9151 |
1.5096 |
|
1.2705 |
1.5411 |
0.9151 |
| H15 |
0.8707 |
-1.5390 |
1.3114 |
|
1.1480 |
1.0771 |
-1.5390 |
| H16 |
0.8707 |
-1.5390 |
-1.3114 |
|
-1.4382 |
0.6399 |
-1.5390 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8400 |
1.5419 |
1.5419 |
2.4233 |
2.4233 |
3.9218 |
2.7053 |
1.0938 |
1.0930 |
2.2027 |
2.2027 |
2.1822 |
2.1822 |
3.4225 |
3.4225 |
| C2 |
2.8400 |
| 2.5848 |
2.5848 |
1.5047 |
1.5047 |
1.0854 |
1.0866 |
2.8561 |
3.9282 |
3.0212 |
3.0212 |
3.4840 |
3.4840 |
2.2332 |
2.2332 |
| C3 |
1.5419 |
2.5848 |
| 2.4510 |
1.5184 |
2.4499 |
3.5254 |
2.7836 |
2.1770 |
2.2029 |
1.0952 |
3.3897 |
2.9329 |
1.0962 |
2.2491 |
3.3892 |
| C4 |
1.5419 |
2.5848 |
2.4510 |
| 2.4499 |
1.5184 |
3.5254 |
2.7836 |
2.1770 |
2.2029 |
3.3897 |
1.0952 |
1.0962 |
2.9329 |
3.3892 |
2.2491 |
| C5 |
2.4233 |
1.5047 |
1.5184 |
2.4499 |
|
1.5082 |
2.2188 |
2.2488 |
2.9165 |
3.3592 |
2.1941 |
3.3386 |
3.0245 |
2.1433 |
1.0859 |
2.2661 |
| C6 |
2.4233 |
1.5047 |
2.4499 |
1.5184 |
1.5082 |
| 2.2188 |
2.2488 |
2.9165 |
3.3592 |
3.3386 |
2.1941 |
2.1433 |
3.0245 |
2.2661 |
1.0859 |
| H7 |
3.9218 |
1.0854 |
3.5254 |
3.5254 |
2.2188 |
2.2188 |
| 1.8182 |
3.9084 |
5.0069 |
3.8731 |
3.8731 |
4.3435 |
4.3435 |
2.5107 |
2.5107 |
| H8 |
2.7053 |
1.0866 |
2.7836 |
2.7836 |
2.2488 |
2.2488 |
1.8182 |
| 2.3066 |
3.7674 |
2.9724 |
2.9724 |
3.8363 |
3.8363 |
3.1157 |
3.1157 |
| H9 |
1.0938 |
2.8561 |
2.1770 |
2.1770 |
2.9165 |
2.9165 |
3.9084 |
2.3066 |
| 1.7524 |
2.4063 |
2.4063 |
3.0486 |
3.0486 |
3.9693 |
3.9693 |
| H10 |
1.0930 |
3.9282 |
2.2029 |
2.2029 |
3.3592 |
3.3592 |
5.0069 |
3.7674 |
1.7524 |
| 2.7379 |
2.7379 |
2.4176 |
2.4176 |
4.2589 |
4.2589 |
| H11 |
2.2027 |
3.0212 |
1.0952 |
3.3897 |
2.1941 |
3.3386 |
3.8731 |
2.9724 |
2.4063 |
2.7379 |
| 4.1984 |
3.9734 |
1.7641 |
2.7536 |
4.3121 |
| H12 |
2.2027 |
3.0212 |
3.3897 |
1.0952 |
3.3386 |
2.1941 |
3.8731 |
2.9724 |
2.4063 |
2.7379 |
4.1984 |
| 1.7641 |
3.9734 |
4.3121 |
2.7536 |
| H13 |
2.1822 |
3.4840 |
2.9329 |
1.0962 |
3.0245 |
2.1433 |
4.3435 |
3.8363 |
3.0486 |
2.4176 |
3.9734 |
1.7641 |
| 3.0192 |
3.7646 |
2.5006 |
| H14 |
2.1822 |
3.4840 |
1.0962 |
2.9329 |
2.1433 |
3.0245 |
4.3435 |
3.8363 |
3.0486 |
2.4176 |
1.7641 |
3.9734 |
3.0192 |
| 2.5006 |
3.7646 |
| H15 |
3.4225 |
2.2332 |
2.2491 |
3.3892 |
1.0859 |
2.2661 |
2.5107 |
3.1157 |
3.9693 |
4.2589 |
2.7536 |
4.3121 |
3.7646 |
2.5006 |
| 2.6228 |
| H16 |
3.4225 |
2.2332 |
3.3892 |
2.2491 |
2.2661 |
1.0859 |
2.5107 |
3.1157 |
3.9693 |
4.2589 |
4.3121 |
2.7536 |
2.5006 |
3.7646 |
2.6228 |
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Maximum atom distance is 5.0069Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.716 |
|
C1 |
C4 |
C6 |
104.716 |
|
C2 |
C5 |
C3 |
117.525 |
|
C2 |
C5 |
C6 |
59.922 |
|
C2 |
C6 |
C4 |
117.525 |
|
C2 |
C6 |
C5 |
59.922 |
|
C3 |
C1 |
C4 |
105.276 |
|
C3 |
C5 |
C6 |
108.087 |
|
C4 |
C6 |
C5 |
108.087 |
|
C5 |
C2 |
C6 |
60.156 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.182 |
|
C1 |
C3 |
H14 |
110.485 |
|
C1 |
C4 |
H12 |
112.182 |
|
C1 |
C4 |
H13 |
110.485 |
|
C2 |
C5 |
H15 |
118.191 |
|
C2 |
C6 |
H16 |
118.191 |
|
C3 |
C1 |
H9 |
110.212 |
|
C3 |
C1 |
H10 |
112.336 |
|
C3 |
C5 |
H15 |
118.501 |
|
C4 |
C1 |
H9 |
110.212 |
|
C4 |
C1 |
H10 |
112.336 |
|
C4 |
C6 |
H16 |
118.501 |
|
C5 |
C2 |
H7 |
116.957 |
|
C5 |
C2 |
H8 |
119.545 |
|
C5 |
C3 |
H11 |
113.184 |
|
C5 |
C3 |
H14 |
109.052 |
|
C5 |
C6 |
H16 |
120.879 |
|
C6 |
C2 |
H7 |
116.957 |
|
C6 |
C2 |
H8 |
119.545 |
|
C6 |
C4 |
H12 |
113.184 |
|
C6 |
C4 |
H13 |
109.052 |
|
C6 |
C5 |
H15 |
120.879 |
|
H7 |
C2 |
H8 |
113.669 |
|
H9 |
C1 |
H10 |
106.523 |
|
H11 |
C3 |
H14 |
107.221 |
|
H12 |
C4 |
H13 |
107.221 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.