|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H10 (Cyclopentene, 4-methyl-)
1A C1
1910171554
InChI=1S/C6H10/c1-6-4-2-3-5-6/h2-3,6H,4-5H2,1H3 INChIKey=FWMRUAODTCVEQK-UHFFFAOYSA-N
wB97X-D/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.4406 |
-1.2893 |
-0.1309 |
|
-2.4411 |
-1.2893 |
-0.1219 |
| C2 |
-1.5539 |
-0.6669 |
-0.0639 |
|
-1.5542 |
-0.6669 |
-0.0581 |
| H3 |
-2.4406 |
1.2893 |
-0.1309 |
|
-2.4411 |
1.2893 |
-0.1219 |
| C4 |
-1.5539 |
0.6669 |
-0.0639 |
|
-1.5542 |
0.6669 |
-0.0581 |
| H5 |
0.1441 |
-1.6091 |
-0.9953 |
|
0.1404 |
-1.6091 |
-0.9958 |
| H6 |
-0.0442 |
-2.0559 |
0.6976 |
|
-0.0416 |
-2.0559 |
0.6977 |
| C7 |
-0.1524 |
-1.2245 |
-0.0079 |
|
-0.1525 |
-1.2245 |
-0.0074 |
| H8 |
-0.0442 |
2.0559 |
0.6975 |
|
-0.0416 |
2.0559 |
0.6977 |
| H9 |
0.1441 |
1.6091 |
-0.9953 |
|
0.1404 |
1.6091 |
-0.9958 |
| C10 |
-0.1525 |
1.2245 |
-0.0080 |
|
-0.1525 |
1.2245 |
-0.0074 |
| H11 |
0.7752 |
0.0000 |
1.4885 |
|
0.7807 |
0.0000 |
1.4856 |
| C12 |
0.7058 |
0.0000 |
0.3932 |
|
0.7072 |
0.0000 |
0.3905 |
| H13 |
2.6789 |
-0.8848 |
0.1331 |
|
2.6794 |
-0.8848 |
0.1232 |
| H14 |
2.6789 |
0.8848 |
0.1331 |
|
2.6794 |
0.8848 |
0.1232 |
| H15 |
2.0851 |
0.0000 |
-1.2813 |
|
2.0803 |
0.0000 |
-1.2890 |
| C16 |
2.1175 |
0.0000 |
-0.1855 |
|
2.1168 |
0.0000 |
-0.1933 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 |
|
1.0854 |
2.5787 |
2.1489 |
2.7441 |
2.6490 |
2.2924 |
4.1976 |
3.9786 |
3.4015 |
3.8245 |
3.4405 |
5.1423 |
5.5684 |
4.8444 |
4.7373 |
| C2 |
1.0854 |
| 2.1489 |
1.3339 |
2.1537 |
2.1882 |
1.5093 |
3.2052 |
2.9885 |
2.3547 |
2.8775 |
2.4000 |
4.2430 |
4.5126 |
3.8948 |
3.7335 |
| H3 |
2.5787 |
2.1489 |
|
1.0854 |
3.9786 |
4.1976 |
3.4015 |
2.6489 |
2.7441 |
2.2924 |
3.8245 |
3.4405 |
5.5684 |
5.1423 |
4.8444 |
4.7373 |
| C4 |
2.1489 |
1.3339 |
1.0854 |
| 2.9886 |
3.2052 |
2.3547 |
2.1882 |
2.1537 |
1.5093 |
2.8774 |
2.4000 |
4.5126 |
4.2430 |
3.8948 |
3.7335 |
| H5 |
2.7441 |
2.1537 |
3.9786 |
2.9886 |
| 1.7609 |
1.1004 |
4.0415 |
3.2183 |
3.0153 |
3.0261 |
2.1983 |
2.8676 |
3.7308 |
2.5374 |
2.6720 |
| H6 |
2.6490 |
2.1882 |
4.1976 |
3.2052 |
1.7609 |
|
1.0958 |
4.1118 |
4.0415 |
3.3571 |
2.3503 |
2.2095 |
3.0175 |
4.0475 |
3.5604 |
3.1112 |
| C7 |
2.2924 |
1.5093 |
3.4015 |
2.3547 |
1.1004 |
1.0958 |
| 3.3571 |
3.0153 |
2.4489 |
2.1446 |
1.5481 |
2.8552 |
3.5335 |
2.8508 |
2.5853 |
| H8 |
4.1976 |
3.2052 |
2.6489 |
2.1882 |
4.0415 |
4.1118 |
3.3571 |
| 1.7609 |
1.0958 |
2.3503 |
2.2095 |
4.0475 |
3.0175 |
3.5604 |
3.1112 |
| H9 |
3.9786 |
2.9885 |
2.7441 |
2.1537 |
3.2183 |
4.0415 |
3.0153 |
1.7609 |
|
1.1004 |
3.0261 |
2.1983 |
3.7308 |
2.8676 |
2.5374 |
2.6720 |
| C10 |
3.4015 |
2.3547 |
2.2924 |
1.5093 |
3.0153 |
3.3571 |
2.4489 |
1.0958 |
1.1004 |
| 2.1446 |
1.5481 |
3.5335 |
2.8552 |
2.8508 |
2.5853 |
| H11 |
3.8245 |
2.8775 |
3.8245 |
2.8774 |
3.0261 |
2.3503 |
2.1446 |
2.3503 |
3.0261 |
2.1446 |
|
1.0976 |
2.4989 |
2.4989 |
3.0639 |
2.1457 |
| C12 |
3.4405 |
2.4000 |
3.4405 |
2.4000 |
2.1983 |
2.2095 |
1.5481 |
2.2095 |
2.1983 |
1.5481 |
1.0976 |
| 2.1780 |
2.1780 |
2.1694 |
1.5257 |
| H13 |
5.1423 |
4.2430 |
5.5684 |
4.5126 |
2.8676 |
3.0175 |
2.8552 |
4.0475 |
3.7308 |
3.5335 |
2.4989 |
2.1780 |
| 1.7697 |
1.7709 |
1.0953 |
| H14 |
5.5684 |
4.5126 |
5.1423 |
4.2430 |
3.7308 |
4.0475 |
3.5335 |
3.0175 |
2.8676 |
2.8552 |
2.4989 |
2.1780 |
1.7697 |
| 1.7709 |
1.0953 |
| H15 |
4.8444 |
3.8948 |
4.8444 |
3.8948 |
2.5374 |
3.5604 |
2.8508 |
3.5604 |
2.5374 |
2.8508 |
3.0639 |
2.1694 |
1.7709 |
1.7709 |
|
1.0963 |
| C16 |
4.7373 |
3.7335 |
4.7373 |
3.7335 |
2.6720 |
3.1112 |
2.5853 |
3.1112 |
2.6720 |
2.5853 |
2.1457 |
1.5257 |
1.0953 |
1.0953 |
1.0963 |
|
Maximum atom distance is 5.5684Å
between atoms H1 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C10 |
111.677 |
|
C2 |
C7 |
C12 |
103.427 |
|
C4 |
C2 |
C7 |
111.677 |
|
C4 |
C10 |
C12 |
103.427 |
|
C7 |
C12 |
C10 |
104.544 |
|
C7 |
C12 |
C16 |
114.500 |
|
C10 |
C12 |
C16 |
114.500 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
124.989 |
|
H1 |
C2 |
C7 |
123.301 |
|
C2 |
C4 |
H3 |
124.989 |
|
C2 |
C7 |
H5 |
110.250 |
|
C2 |
C7 |
H6 |
113.320 |
|
H3 |
C4 |
C10 |
123.301 |
|
C4 |
C10 |
H8 |
113.320 |
|
C4 |
C10 |
H9 |
110.251 |
|
H5 |
C7 |
H6 |
106.607 |
|
H5 |
C7 |
C12 |
111.075 |
|
H6 |
C7 |
C12 |
112.244 |
|
C7 |
C12 |
H11 |
107.075 |
|
H8 |
C10 |
H9 |
106.607 |
|
H8 |
C10 |
C12 |
112.244 |
|
H9 |
C10 |
C12 |
111.075 |
|
C10 |
C12 |
H11 |
107.076 |
|
H11 |
C12 |
C16 |
108.661 |
|
C12 |
C16 |
H13 |
111.343 |
|
C12 |
C16 |
H14 |
111.343 |
|
C12 |
C16 |
H15 |
110.592 |
|
H13 |
C16 |
H14 |
107.778 |
|
H13 |
C16 |
H15 |
107.814 |
|
H14 |
C16 |
H15 |
107.814 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.