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Geometry for C(NH2)H2CH2CH2CH3 (1-Butanamine) 1A' CS

1910171554
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3 INChIKey=HQABUPZFAYXKJW-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 2.5598 0.4055 0.0000   -2.5792 -0.2548 0.0000
C2 1.3447 -0.4218 0.0000   -1.3177 0.4998 0.0000
C3 0.0000 0.3284 0.0000   -0.0192 -0.3279 0.0000
C4 -1.2229 -0.6004 0.0000   1.2560 0.5277 0.0000
C5 -2.5581 0.1530 0.0000   2.5447 -0.3026 0.0000
H6 2.5307 1.0319 0.8154   -2.5868 -0.8819 0.8154
H7 2.5307 1.0319 -0.8154   -2.5868 -0.8819 -0.8154
H8 1.3936 -1.0870 0.8836   -1.3276 1.1667 0.8836
H9 1.3936 -1.0870 -0.8836   -1.3276 1.1667 -0.8836
H10 -0.0424 0.9947 -0.8862   -0.0160 -0.9954 -0.8862
H11 -0.0424 0.9947 0.8862   -0.0160 -0.9954 0.8862
H12 -1.1734 -1.2661 0.8838   1.2456 1.1952 0.8838
H13 -1.1734 -1.2661 -0.8838   1.2456 1.1952 -0.8838
H14 -3.4160 -0.5413 0.0000   3.4418 0.3403 0.0000
H15 -2.6511 0.8003 0.8905   2.5996 -0.9542 0.8905
H16 -2.6511 0.8003 -0.8905   2.5996 -0.9542 -0.8905
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
N1 1.4700 2.5610 3.9142 5.1241 1.0286 1.0286 2.0900 2.0900 2.8114 2.8114 4.1848 4.1848 6.0503 5.3011 5.3011
C2 1.4700 1.5398 2.5738 3.9449 2.0456 2.0456 1.1071 1.1071 2.1716 2.1716 2.7991 2.7991 4.7622 4.2723 4.2723
C3 2.5610 1.5398 1.5357 2.5641 2.7503 2.7503 2.1740 2.1740 1.1095 1.1095 2.1681 2.1681 3.5249 2.8361 2.8361
C4 3.9142 2.5738 1.5357 1.5331 4.1736 4.1736 2.8043 2.8043 2.1733 2.1733 1.1076 1.1076 2.1938 2.1896 2.1896
C5 5.1241 3.9449 2.5641 1.5331 5.2281 5.2281 4.2349 4.2349 2.7969 2.7969 2.1708 2.1708 1.1037 1.1048 1.1048
H6 1.0286 2.0456 2.7503 4.1736 5.2281 1.6307 2.4057 2.9443 3.0850 2.5743 4.3596 4.6785 6.2051 5.1875 5.4602
H7 1.0286 2.0456 2.7503 4.1736 5.2281 1.6307 2.9443 2.4057 2.5743 3.0850 4.6785 4.3596 6.2051 5.4602 5.1875
H8 2.0900 1.1071 2.1740 2.8043 4.2349 2.4057 2.9443 1.7672 3.0867 2.5289 2.5733 3.1218 4.9204 4.4633 4.8030
H9 2.0900 1.1071 2.1740 2.8043 4.2349 2.9443 2.4057 1.7672 2.5289 3.0867 3.1218 2.5733 4.9204 4.8030 4.4633
H10 2.8114 2.1716 1.1095 2.1733 2.7969 3.0850 2.5743 3.0867 2.5289 1.7724 3.0860 2.5280 3.8113 3.1622 2.6159
H11 2.8114 2.1716 1.1095 2.1733 2.7969 2.5743 3.0850 2.5289 3.0867 1.7724 2.5280 3.0860 3.8113 2.6159 3.1622
H12 4.1848 2.7991 2.1681 1.1076 2.1708 4.3596 4.6785 2.5733 3.1218 3.0860 2.5280 1.7677 2.5170 2.5404 3.0986
H13 4.1848 2.7991 2.1681 1.1076 2.1708 4.6785 4.3596 3.1218 2.5733 2.5280 3.0860 1.7677 2.5170 3.0986 2.5404
H14 6.0503 4.7622 3.5249 2.1938 1.1037 6.2051 6.2051 4.9204 4.9204 3.8113 3.8113 2.5170 2.5170 1.7827 1.7827
H15 5.3011 4.2723 2.8361 2.1896 1.1048 5.1875 5.4602 4.4633 4.8030 3.1622 2.6159 2.5404 3.0986 1.7827 1.7809
H16 5.3011 4.2723 2.8361 2.1896 1.1048 5.4602 5.1875 4.8030 4.4633 2.6159 3.1622 3.0986 2.5404 1.7827 1.7809
Maximum atom distance is 6.2051Å between atoms H6 and H14.
picture of 1-Butanamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 116.595 C2 C3 C4 113.626
C3 C4 C5 113.347
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H8 107.554 N1 C2 H9 107.554
C2 N1 H6 108.623 C2 N1 H7 108.623
C2 C3 H10 109.020 C2 C3 H11 109.020
C3 C2 H8 109.349 C3 C2 H9 109.349
C3 C4 H12 109.144 C3 C4 H13 109.144
C4 C3 H10 109.438 C4 C3 H11 109.438
C4 C5 H14 111.578 C4 C5 H15 111.176
C4 C5 H16 111.176 C5 C4 H12 109.530
C5 C4 H13 109.530 H6 N1 H7 104.871
H8 C2 H9 105.907 H10 C3 H11 106.017
H12 C4 H13 105.871 H14 C5 H15 107.647
H14 C5 H16 107.647 H15 C5 H16 107.420

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