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Geometry for C5H11N (Cyclopentanamine) 1A' CS

1910171554
InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2 INChIKey=NISGSNTVMOOSJQ-UHFFFAOYSA-N

PBEPBE/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.1400 2.1559 0.0000   -0.0184 0.1388 2.1559
C2 0.4573 0.7231 0.0000   -0.0603 0.4533 0.7231
H3 1.5527 0.5096 0.0000   -0.2046 1.5391 0.5096
H4 0.5831 2.5957 0.8131   0.7292 0.6851 2.5957
H5 0.5831 2.5957 -0.8131   -0.8828 0.4709 2.5957
C6 -0.1721 -1.4993 0.7809   0.7968 -0.0677 -1.4993
C7 -0.1721 -1.4993 -0.7809   -0.7514 -0.2735 -1.4993
C8 -0.1721 -0.0108 -1.1958   -1.1627 -0.3282 -0.0108
C9 -0.1721 -0.0108 1.1958   1.2081 -0.0131 -0.0108
H10 -1.0365 -2.0378 -1.1998   -1.0528 -1.1855 -2.0378
H11 -1.0365 -2.0378 1.1998   1.3259 -0.8694 -2.0378
H12 0.7269 -2.0097 1.1641   1.0581 0.8739 -2.0097
H13 0.7269 -2.0097 -1.1641   -1.2497 0.5672 -2.0097
H14 -1.2025 0.3700 -1.3130   -1.1431 -1.3650 0.3700
H15 -1.2025 0.3700 1.3130   1.4599 -1.0191 0.3700
H16 0.3563 0.1728 -2.1461   -2.1744 0.0704 0.1728
H17 0.3563 0.1728 2.1461   2.0805 0.6359 0.1728
Atom - Atom Distances (Å)
  N1 C2 H3 H4 H5 C6 C7 C8 C9 H10 H11 H12 H13 H14 H15 H16 H17
N1 1.4675 2.1693 1.0251 1.0251 3.7507 3.7507 2.4943 2.4943 4.5178 4.5178 4.3647 4.3647 2.5914 2.5914 2.9301 2.9301
C2 1.4675 1.1160 2.0454 2.0454 2.4382 2.4382 1.5378 1.5378 3.3606 3.3606 2.9825 2.9825 2.1456 2.1456 2.2179 2.2179
H3 2.1693 1.1160 2.4399 2.4399 2.7605 2.7605 2.1623 2.1623 3.8252 3.8252 2.8954 2.8954 3.0552 3.0552 2.4801 2.4801
H4 1.0251 2.0454 2.4399 1.6261 4.1642 4.4587 3.3763 2.7405 5.3051 4.9236 4.6209 5.0139 3.5583 2.8969 3.8313 2.7747
H5 1.0251 2.0454 2.4399 1.6261 4.4587 4.1642 2.7405 3.3763 4.9236 5.3051 5.0139 4.6209 2.8969 3.5583 2.7747 3.8313
C6 3.7507 2.4382 2.7605 4.1642 4.4587 1.5618 2.4745 1.5453 2.2272 1.1011 1.1025 2.2026 2.9901 2.1998 3.4121 2.2224
C7 3.7507 2.4382 2.7605 4.4587 4.1642 1.5618 1.5453 2.4745 1.1011 2.2272 2.2026 1.1025 2.1998 2.9901 2.2224 3.4121
C8 2.4943 1.5378 2.1623 3.3763 2.7405 2.4745 1.5453 2.3916 2.2036 3.2550 3.2207 2.1920 1.1048 2.7387 1.1027 3.3884
C9 2.4943 1.5378 2.1623 2.7405 3.3763 1.5453 2.4745 2.3916 3.2550 2.2036 2.1920 3.2207 2.7387 1.1048 3.3884 1.1027
H10 4.5178 3.3606 3.8252 5.3051 4.9236 2.2272 1.1011 2.2036 3.2550 2.3995 2.9492 1.7639 2.4162 3.4841 2.7788 4.2452
H11 4.5178 3.3606 3.8252 4.9236 5.3051 1.1011 2.2272 3.2550 2.2036 2.3995 1.7639 2.9492 3.4841 2.4162 4.2452 2.7788
H12 4.3647 2.9825 2.8954 4.6209 5.0139 1.1025 2.2026 3.2207 2.1920 2.9492 1.7639 2.3281 3.9397 3.0672 3.9822 2.4218
H13 4.3647 2.9825 2.8954 5.0139 4.6209 2.2026 1.1025 2.1920 3.2207 1.7639 2.9492 2.3281 3.0672 3.9397 2.4218 3.9822
H14 2.5914 2.1456 3.0552 3.5583 2.8969 2.9901 2.1998 1.1048 2.7387 2.4162 3.4841 3.9397 3.0672 2.6259 1.7785 3.7992
H15 2.5914 2.1456 3.0552 2.8969 3.5583 2.1998 2.9901 2.7387 1.1048 3.4841 2.4162 3.0672 3.9397 2.6259 3.7992 1.7785
H16 2.9301 2.2179 2.4801 3.8313 2.7747 3.4121 2.2224 1.1027 3.3884 2.7788 4.2452 3.9822 2.4218 1.7785 3.7992 4.2923
H17 2.9301 2.2179 2.4801 2.7747 3.8313 2.2224 3.4121 3.3884 1.1027 4.2452 2.7788 2.4218 3.9822 3.7992 1.7785 4.2923
Maximum atom distance is 5.3051Å between atoms H4 and H10.
picture of Cyclopentanamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C8 112.174 N1 C2 C9 112.174
C2 C8 C7 104.531 C2 C9 C6 104.531
C6 C7 C8 105.575 C7 C6 C9 105.575
C8 C2 C9 102.088
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H3 113.519 C2 N1 H4 108.991
C2 N1 H5 108.991 C2 C8 H14 107.441
C2 C8 H16 113.241 C2 C9 H15 107.441
C2 C9 H17 113.241 H3 C2 C8 108.087
H3 C2 C9 108.087 H4 N1 H5 104.962
C6 C7 H10 112.358 C6 C7 H13 110.336
C6 C9 H15 111.132 C6 C9 H17 113.062
C7 C6 H11 112.358 C7 C6 H12 110.336
C7 C8 H14 111.132 C7 C8 H16 113.062
C8 C7 H10 111.651 C8 C7 H13 110.646
C9 C6 H11 111.651 C9 C6 H12 110.646
H10 C7 H13 106.351 H11 C6 H12 106.351
H14 C8 H16 107.347 H15 C9 H17 107.347

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.