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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.
picture of Cyclopentane, methyl-
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.