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Geometry for C4H12N2 (1,2-Butanediamine) 1A C1

1910171554
InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3 INChIKey=ULEAQRIQMIQDPJ-UHFFFAOYSA-N

B97D3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.9564 -0.6375 -0.6545   1.9664 -0.6201 -0.6409
H2 1.8048 0.1468 -1.2948   1.8131 0.1640 -1.2810
H3 2.9664 -0.7800 -0.5961   2.9771 -0.7543 -0.5752
C4 -2.4185 -0.3325 -0.1145   -2.4148 -0.3524 -0.1331
H5 -3.0589 -1.1654 -0.4396   -3.0457 -1.1901 -0.4644
H6 -2.7765 -0.0024 0.8741   -2.7828 -0.0270 0.8534
H7 -2.5833 0.4914 -0.8263   -2.5811 0.4713 -0.8448
N8 0.0283 1.4964 -0.3402   0.0184 1.4972 -0.3375
H9 0.5243 2.2442 0.1524   0.5044 2.2482 0.1600
H10 -0.9231 1.8429 -0.4751   -0.9349 1.8359 -0.4790
C11 -0.9460 -0.7636 -0.0624   -0.9391 -0.7713 -0.0707
H12 -0.8549 -1.6692 0.5584   -0.8451 -1.6772 0.5493
H13 -0.5876 -1.0341 -1.0646   -0.5711 -1.0371 -1.0706
C14 1.4425 -0.2198 0.6551   1.4393 -0.2089 0.6655
H15 2.0439 0.5780 1.1485   2.0304 0.5930 1.1647
H16 1.4518 -1.0851 1.3378   1.4508 -1.0752 1.3468
C17 -0.0019 0.2978 0.5272   -0.0083 0.2969 0.5277
H18 -0.3555 0.5292 1.5560   -0.3715 0.5236 1.5542
Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 N8 H9 H10 C11 H12 H13 C14 H15 H16 C17 H18
N1 1.0238 1.0217 4.4186 5.0475 5.0139 4.6811 2.8931 3.3176 3.8047 2.9648 3.2309 2.6072 1.4675 2.1762 2.1034 2.4710 3.4047
H2 1.0238 1.6421 4.4113 5.1097 5.0709 4.4265 2.4267 2.8519 3.3151 3.1487 3.7157 2.6779 2.0168 2.4926 2.9279 2.5703 3.5972
H3 1.0217 1.6421 5.4249 6.0396 5.9788 5.6981 3.7256 3.9585 4.6928 3.9486 4.0897 3.5937 2.0498 2.3956 2.4753 3.3517 4.1690
C4 4.4186 4.4113 5.4249 1.0998 1.1020 1.1011 3.0631 3.9205 2.6643 1.5352 2.1644 2.1788 3.9386 4.7262 4.2018 2.5786 2.7909
H5 5.0475 5.1097 6.0396 1.0998 1.7772 1.7665 4.0775 4.9815 3.6895 2.1836 2.4713 2.5524 4.7281 5.6214 4.8489 3.5243 3.7633
H6 5.0139 5.0709 5.9788 1.1020 1.7772 1.7812 3.4040 4.0574 2.9428 2.1925 2.5633 3.1006 4.2302 4.8629 4.3892 2.8122 2.5707
H7 4.6811 4.4265 5.6981 1.1011 1.7665 1.7812 2.8403 3.6997 2.1694 2.1999 3.0941 2.5232 4.3483 5.0318 4.8426 2.9212 3.2619
N8 2.8931 2.4267 3.7256 3.0631 4.0775 3.4040 2.8403 1.0236 1.0215 2.4767 3.4072 2.7033 2.4363 2.6688 3.3921 1.4798 2.1629
H9 3.3176 2.8519 3.9585 3.9205 4.9815 4.0574 3.6997 1.0236 1.6278 3.3548 4.1692 3.6694 2.6771 2.4654 3.6537 2.0508 2.3844
H10 3.8047 3.3151 4.6928 2.6643 3.6895 2.9428 2.1694 1.0215 1.6278 2.6390 3.6617 2.9558 3.3358 3.6110 4.1833 2.0593 2.4846
C11 2.9648 3.1487 3.9486 1.5352 2.1836 2.1925 2.1999 2.4767 3.3548 2.6390 1.1018 1.0982 2.5525 3.4936 2.7952 1.5380 2.1539
H12 3.2309 3.7157 4.0897 2.1644 2.4713 2.5633 3.0941 3.4072 4.1692 3.6617 1.1018 1.7633 2.7182 3.7150 2.5039 2.1442 2.4653
H13 2.6072 2.6779 3.5937 2.1788 2.5524 3.1006 2.5232 2.7033 3.6694 2.9558 1.0982 1.7633 2.7824 3.7976 3.1517 2.1566 3.0603
C14 1.4675 2.0168 2.0498 3.9386 4.7281 4.2302 4.3483 2.4363 2.6771 3.3358 2.5525 2.7182 2.7824 1.1142 1.1023 1.5396 2.1460
H15 2.1762 2.4926 2.3956 4.7262 5.6214 4.8629 5.0318 2.6688 2.4654 3.6110 3.4936 3.7150 3.7976 1.1142 1.7754 2.1563 2.4342
H16 2.1034 2.9279 2.4753 4.2018 4.8489 4.3892 4.8426 3.3921 3.6537 4.1833 2.7952 2.5039 3.1517 1.1023 1.7754 2.1639 2.4330
C17 2.4710 2.5703 3.3517 2.5786 3.5243 2.8122 2.9212 1.4798 2.0508 2.0593 1.5380 2.1442 2.1566 1.5396 2.1563 2.1639 1.1122
H18 3.4047 3.5972 4.1690 2.7909 3.7633 2.5707 3.2619 2.1629 2.3844 2.4846 2.1539 2.4653 3.0603 2.1460 2.4342 2.4330 1.1122
Maximum atom distance is 6.0396Å between atoms H3 and H5.
picture of 1,2-Butanediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 C17 111.151 C4 C11 C17 114.353
N8 C17 C11 110.589 N8 C17 C14 107.781
C11 C17 C14 112.520
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 H15 113.843 N1 C14 H16 108.827
H2 N1 H3 107.115 H2 N1 C14 106.957
H3 N1 C14 109.976 C4 C11 H12 108.986
C4 C11 H13 110.592 H5 C4 H6 107.590
H5 C4 H7 106.633 H5 C4 C11 110.907
H6 C4 H7 107.844 H6 C4 C11 111.437
H7 C4 C11 112.185 N8 C17 H18 111.936
H9 N8 H10 105.621 H9 N8 C17 109.103
H10 N8 C17 109.943 C11 C17 H18 107.254
H12 C11 H13 106.384 H12 C11 C17 107.548
H13 C11 C17 108.637 C14 C17 H18 106.752
H15 C14 H16 106.274 H15 C14 C17 107.640
H16 C14 C17 108.906

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