|
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 C6H12 (Cyclopentane, methyl-)
1A C1
1910171554
InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3 INChIKey=GDOPTJXRTPNYNR-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.7030 |
-0.0020 |
-1.4613 |
|
-1.5425 |
0.5003 |
-0.0020 |
| C2 |
0.7606 |
-0.0005 |
-0.3624 |
|
-0.4613 |
0.7050 |
-0.0005 |
| H3 |
0.1911 |
-2.1363 |
-0.3456 |
|
-0.3682 |
0.1430 |
-2.1363 |
| H4 |
0.1663 |
-1.3394 |
1.2259 |
|
1.1924 |
0.3296 |
-1.3394 |
| C5 |
-0.0548 |
-1.1971 |
0.1596 |
|
0.1655 |
-0.0329 |
-1.1971 |
| H6 |
0.1897 |
2.1348 |
-0.3531 |
|
-0.3754 |
0.1406 |
2.1348 |
| H7 |
0.1698 |
1.3448 |
1.2217 |
|
1.1878 |
0.3325 |
1.3448 |
| C8 |
-0.0545 |
1.1976 |
0.1567 |
|
0.1626 |
-0.0329 |
1.1976 |
| H9 |
-1.9207 |
1.1609 |
-0.9758 |
|
-0.7088 |
-2.0345 |
1.1609 |
| H10 |
-2.1704 |
1.1919 |
0.7593 |
|
1.0441 |
-2.0487 |
1.1919 |
| C11 |
-1.5312 |
0.7797 |
-0.0264 |
|
0.1796 |
-1.5209 |
0.7797 |
| H12 |
-2.1748 |
-1.1969 |
0.7492 |
|
1.0347 |
-2.0543 |
-1.1969 |
| H13 |
-1.9130 |
-1.1568 |
-0.9840 |
|
-0.7180 |
-2.0279 |
-1.1568 |
| C14 |
-1.5306 |
-0.7800 |
-0.0300 |
|
0.1759 |
-1.5208 |
-0.7800 |
| H15 |
2.7536 |
0.8837 |
-0.3321 |
|
-0.6991 |
2.6840 |
0.8837 |
| H16 |
2.7537 |
-0.8845 |
-0.3301 |
|
-0.6971 |
2.6843 |
-0.8845 |
| H17 |
2.3293 |
0.0013 |
1.1421 |
|
0.8187 |
2.4617 |
0.0013 |
| C18 |
2.2309 |
-0.0000 |
0.0498 |
|
-0.2504 |
2.2174 |
-0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
H17 |
C18 |
| H1 |
|
1.1004 |
2.4621 |
3.0492 |
2.1516 |
2.4612 |
3.0490 |
2.1519 |
2.9107 |
3.8227 |
2.7680 |
3.8204 |
2.8991 |
2.7646 |
2.5029 |
2.5027 |
3.0696 |
2.1489 |
| C2 |
1.1004 |
| 2.2105 |
2.1606 |
1.5391 |
2.2104 |
2.1605 |
1.5392 |
2.9857 |
3.3572 |
2.4442 |
3.3590 |
2.9785 |
2.4429 |
2.1806 |
2.1806 |
2.1735 |
1.5271 |
| H3 |
2.4621 |
2.2105 |
| 1.7622 |
1.0945 |
4.2712 |
3.8177 |
3.3805 |
3.9659 |
4.2279 |
3.4017 |
2.7711 |
2.4072 |
2.2144 |
3.9607 |
2.8520 |
3.3696 |
2.9801 |
| H4 |
3.0492 |
2.1606 |
1.7622 |
|
1.0983 |
3.8163 |
2.6842 |
2.7620 |
3.9313 |
3.4765 |
2.9901 |
2.3934 |
3.0399 |
2.1840 |
3.7501 |
3.0532 |
2.5461 |
2.7276 |
| C5 |
2.1516 |
1.5391 |
1.0945 |
1.0983 |
| 3.3800 |
2.7639 |
2.3947 |
3.2141 |
3.2470 |
2.4743 |
2.2004 |
2.1823 |
1.5453 |
3.5296 |
2.8679 |
2.8435 |
2.5826 |
| H6 |
2.4612 |
2.2104 |
4.2712 |
3.8163 |
3.3800 |
| 1.7620 |
1.0945 |
2.4063 |
2.7743 |
2.2147 |
4.2316 |
3.9566 |
3.4001 |
2.8530 |
3.9612 |
3.3713 |
2.9810 |
| H7 |
3.0490 |
2.1605 |
3.8177 |
2.6842 |
2.7639 |
1.7620 |
|
1.0982 |
3.0386 |
2.3904 |
2.1842 |
3.4900 |
3.9321 |
2.9955 |
3.0500 |
3.7489 |
2.5445 |
2.7258 |
| C8 |
2.1519 |
1.5392 |
3.3805 |
2.7620 |
2.3947 |
1.0945 |
1.0982 |
| 2.1833 |
2.2001 |
1.5457 |
3.2528 |
3.2092 |
2.4749 |
2.8675 |
3.5296 |
2.8433 |
2.5824 |
| H9 |
2.9107 |
2.9857 |
3.9659 |
3.9313 |
3.2141 |
2.4063 |
3.0386 |
2.1833 |
| 1.7532 |
1.0946 |
2.9324 |
2.3177 |
2.1941 |
4.7266 |
5.1430 |
4.8880 |
4.4313 |
| H10 |
3.8227 |
3.3572 |
4.2279 |
3.4765 |
3.2470 |
2.7743 |
2.3904 |
2.2001 |
1.7532 |
|
1.0936 |
2.3888 |
2.9363 |
2.2184 |
5.0530 |
5.4539 |
4.6703 |
4.6148 |
| C11 |
2.7680 |
2.4442 |
3.4017 |
2.9901 |
2.4743 |
2.2147 |
2.1842 |
1.5457 |
1.0946 |
1.0936 |
| 2.2187 |
2.1938 |
1.5598 |
4.2970 |
4.6068 |
4.1079 |
3.8429 |
| H12 |
3.8204 |
3.3590 |
2.7711 |
2.3934 |
2.2004 |
4.2316 |
3.4900 |
3.2528 |
2.9324 |
2.3888 |
2.2187 |
| 1.7534 |
1.0936 |
5.4577 |
5.0549 |
4.6772 |
4.6186 |
| H13 |
2.8991 |
2.9785 |
2.4072 |
3.0399 |
2.1823 |
3.9566 |
3.9321 |
3.2092 |
2.3177 |
2.9363 |
2.1938 |
1.7534 |
|
1.0947 |
5.1348 |
4.7201 |
4.8845 |
4.4249 |
| C14 |
2.7646 |
2.4429 |
2.2144 |
2.1840 |
1.5453 |
3.4001 |
2.9955 |
2.4749 |
2.1941 |
2.2184 |
1.5598 |
1.0936 |
1.0947 |
| 4.6058 |
4.2960 |
4.1089 |
3.8424 |
| H15 |
2.5029 |
2.1806 |
3.9607 |
3.7501 |
3.5296 |
2.8530 |
3.0500 |
2.8675 |
4.7266 |
5.0530 |
4.2970 |
5.4577 |
5.1348 |
4.6058 |
| 1.7682 |
1.7697 |
1.0954 |
| H16 |
2.5027 |
2.1806 |
2.8520 |
3.0532 |
2.8679 |
3.9612 |
3.7489 |
3.5296 |
5.1430 |
5.4539 |
4.6068 |
5.0549 |
4.7201 |
4.2960 |
1.7682 |
| 1.7697 |
1.0954 |
| H17 |
3.0696 |
2.1735 |
3.3696 |
2.5461 |
2.8435 |
3.3713 |
2.5445 |
2.8433 |
4.8880 |
4.6703 |
4.1079 |
4.6772 |
4.8845 |
4.1089 |
1.7697 |
1.7697 |
|
1.0967 |
| C18 |
2.1489 |
1.5271 |
2.9801 |
2.7276 |
2.5826 |
2.9810 |
2.7258 |
2.5824 |
4.4313 |
4.6148 |
3.8429 |
4.6186 |
4.4249 |
3.8424 |
1.0954 |
1.0954 |
1.0967 |
|
Maximum atom distance is 5.4577Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C5 |
C14 |
104.751 |
|
C2 |
C8 |
C11 |
104.807 |
|
C5 |
C2 |
C8 |
102.178 |
|
C5 |
C2 |
C18 |
114.800 |
|
C5 |
C14 |
C11 |
105.668 |
|
C8 |
C2 |
C18 |
114.785 |
|
C8 |
C11 |
C14 |
105.685 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C5 |
108.030 |
|
H1 |
C2 |
C8 |
108.046 |
|
H1 |
C2 |
C18 |
108.581 |
|
C2 |
C5 |
H3 |
113.047 |
|
C2 |
C5 |
H4 |
108.851 |
|
C2 |
C8 |
H6 |
113.030 |
|
C2 |
C8 |
H7 |
108.841 |
|
C2 |
C18 |
H15 |
111.423 |
|
C2 |
C18 |
H16 |
111.423 |
|
C2 |
C18 |
H17 |
110.785 |
|
H3 |
C5 |
H4 |
106.980 |
|
H3 |
C5 |
C14 |
112.916 |
|
H4 |
C5 |
C14 |
110.271 |
|
C5 |
C14 |
H12 |
111.867 |
|
C5 |
C14 |
H13 |
110.334 |
|
H6 |
C8 |
H7 |
106.966 |
|
H6 |
C8 |
C11 |
112.910 |
|
H7 |
C8 |
C11 |
110.263 |
|
C8 |
C11 |
H9 |
110.390 |
|
C8 |
C11 |
H10 |
111.812 |
|
H9 |
C11 |
H10 |
106.500 |
|
H9 |
C11 |
C14 |
110.265 |
|
H10 |
C11 |
C14 |
112.249 |
|
C11 |
C14 |
H12 |
112.280 |
|
C11 |
C14 |
H13 |
110.242 |
|
H12 |
C14 |
H13 |
106.508 |
|
H15 |
C18 |
H16 |
107.637 |
|
H15 |
C18 |
H17 |
107.697 |
|
H16 |
C18 |
H17 |
107.699 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.