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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

BLYP/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 2.5762 0.4090 0.0000   -2.5943 -0.2712 0.0000
C2 1.3538 -0.4258 0.0000   -1.3292 0.4973 0.0000
C3 0.0000 0.3296 0.0000   -0.0176 -0.3291 0.0000
C4 -1.2332 -0.6019 0.0000   1.2635 0.5353 0.0000
C5 -2.5781 0.1550 0.0000   2.5662 -0.2921 0.0000
H6 2.5658 1.0286 0.8166   -2.6170 -0.8905 0.8166
H7 2.5658 1.0286 -0.8166   -2.6170 -0.8905 -0.8166
H8 1.4026 -1.0869 0.8812   -1.3428 1.1601 0.8812
H9 1.4026 -1.0869 -0.8812   -1.3428 1.1601 -0.8812
H10 -0.0383 0.9919 -0.8837   -0.0146 -0.9926 -0.8837
H11 -0.0383 0.9919 0.8837   -0.0146 -0.9926 0.8837
H12 -1.1866 -1.2642 0.8814   1.2523 1.1992 0.8814
H13 -1.1866 -1.2642 -0.8814   1.2523 1.1992 -0.8814
H14 -3.4302 -0.5409 0.0000   3.4541 0.3575 0.0000
H15 -2.6728 0.7988 0.8881   2.6265 -0.9400 0.8881
H16 -2.6728 0.7988 -0.8881   2.6265 -0.9400 -0.8881
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
N1 1.4802 2.5774 3.9412 5.1605 1.0251 1.0251 2.0956 2.0956 2.8206 2.8206 4.2113 4.2113 6.0810 5.3379 5.3379
C2 1.4802 1.5503 2.5930 3.9746 2.0618 2.0618 1.1027 1.1027 2.1746 2.1746 2.8166 2.8166 4.7854 4.3014 4.3014
C3 2.5774 1.5503 1.5454 2.5840 2.7819 2.7819 2.1796 2.1796 1.1050 1.1050 2.1737 2.1737 3.5389 2.8553 2.8553
C4 3.9412 2.5930 1.5454 1.5433 4.2140 4.2140 2.8212 2.8212 2.1792 2.1792 1.1035 1.1035 2.1979 2.1962 2.1962
C5 5.1605 3.9746 2.5840 1.5433 5.2811 5.2811 4.2621 4.2621 2.8164 2.8164 2.1742 2.1742 1.1002 1.1010 1.1010
H6 1.0251 2.0618 2.7819 4.2140 5.2811 1.6331 2.4151 2.9514 3.1102 2.6052 4.3979 4.7139 6.2516 5.2442 5.5139
H7 1.0251 2.0618 2.7819 4.2140 5.2811 1.6331 2.9514 2.4151 2.6052 3.1102 4.7139 4.3979 6.2516 5.5139 5.2442
H8 2.0956 1.1027 2.1796 2.8212 4.2621 2.4151 2.9514 1.7624 3.0843 2.5294 2.5953 3.1373 4.9428 4.4906 4.8266
H9 2.0956 1.1027 2.1796 2.8212 4.2621 2.9514 2.4151 1.7624 2.5294 3.0843 3.1373 2.5953 4.9428 4.8266 4.4906
H10 2.8206 2.1746 1.1050 2.1792 2.8164 3.1102 2.6052 3.0843 2.5294 1.7674 3.0861 2.5316 3.8257 3.1808 2.6416
H11 2.8206 2.1746 1.1050 2.1792 2.8164 2.6052 3.1102 2.5294 3.0843 1.7674 2.5316 3.0861 3.8257 2.6416 3.1808
H12 4.2113 2.8166 2.1737 1.1035 2.1742 4.3979 4.7139 2.5953 3.1373 3.0861 2.5316 1.7627 2.5167 2.5425 3.0977
H13 4.2113 2.8166 2.1737 1.1035 2.1742 4.7139 4.3979 3.1373 2.5953 2.5316 3.0861 1.7627 2.5167 3.0977 2.5425
H14 6.0810 4.7854 3.5389 2.1979 1.1002 6.2516 6.2516 4.9428 4.9428 3.8257 3.8257 2.5167 2.5167 1.7768 1.7768
H15 5.3379 4.3014 2.8553 2.1962 1.1010 5.2442 5.5139 4.4906 4.8266 3.1808 2.6416 2.5425 3.0977 1.7768 1.7763
H16 5.3379 4.3014 2.8553 2.1962 1.1010 5.5139 5.2442 4.8266 4.4906 2.6416 3.1808 3.0977 2.5425 1.7768 1.7763
Maximum atom distance is 6.2516Å 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 116.506 C2 C3 C4 113.774
C3 C4 C5 113.564
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H8 107.552 N1 C2 H9 107.552
C2 N1 H6 109.425 C2 N1 H7 109.425
C2 C3 H10 108.803 C2 C3 H11 108.803
C3 C2 H8 109.317 C3 C2 H9 109.317
C3 C4 H12 109.153 C3 C4 H13 109.153
C4 C3 H10 109.490 C4 C3 H11 109.490
C4 C5 H14 111.390 C4 C5 H15 111.209
C4 C5 H16 111.209 C5 C4 H12 109.338
C5 C4 H13 109.338 H6 N1 H7 105.614
H8 C2 H9 106.094 H10 C3 H11 106.201
H12 C4 H13 106.018 H14 C5 H15 107.649
H14 C5 H16 107.649 H15 C5 H16 107.547

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