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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

PBEPBE/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.9995 -0.6063 -0.6480   2.0087 -0.5911 -0.6335
H2 1.8958 0.1942 -1.2769   1.9037 0.2089 -1.2628
H3 2.9980 -0.8005 -0.5680   3.0080 -0.7780 -0.5462
C4 -2.4270 -0.3348 -0.1119   -2.4235 -0.3527 -0.1299
H5 -3.0686 -1.1529 -0.4668   -3.0565 -1.1754 -0.4900
H6 -2.7795 -0.0477 0.8907   -2.7856 -0.0688 0.8702
H7 -2.6006 0.5162 -0.7872   -2.5985 0.4973 -0.8061
N8 0.0166 1.5015 -0.3175   0.0078 1.5018 -0.3167
H9 0.4987 2.2547 0.1787   0.4807 2.2583 0.1834
H10 -0.9318 1.8388 -0.4894   -0.9418 1.8320 -0.4955
C11 -0.9564 -0.7631 -0.0880   -0.9501 -0.7701 -0.0954
H12 -0.8586 -1.6866 0.5042   -0.8498 -1.6932 0.4971
H13 -0.6097 -1.0069 -1.1009   -0.5941 -1.0108 -1.1058
C14 1.4353 -0.2340 0.6546   1.4322 -0.2237 0.6650
H15 2.0232 0.5475 1.1830   2.0103 0.5619 1.1981
H16 1.4342 -1.1190 1.3111   1.4327 -1.1090 1.3211
C17 -0.0090 0.2820 0.5177   -0.0149 0.2817 0.5178
H18 -0.3716 0.4949 1.5457   -0.3866 0.4914 1.5431
Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 N8 H9 H10 C11 H12 H13 C14 H15 H16 C17 H18
N1 1.0233 1.0204 4.4671 5.1008 5.0516 4.7372 2.9128 3.3349 3.8205 3.0126 3.2655 2.6784 1.4675 2.1644 2.1025 2.4864 3.4128
H2 1.0233 1.6453 4.5082 5.2074 5.1591 4.5345 2.4821 2.8838 3.3645 3.2350 3.7812 2.7842 2.0313 2.4885 2.9386 2.6186 3.6330
H3 1.0204 1.6453 5.4640 6.0777 6.0062 5.7556 3.7751 4.0173 4.7345 3.9836 4.0998 3.6527 2.0634 2.4153 2.4653 3.3753 4.1833
C4 4.4671 4.5082 5.4640 1.0987 1.1009 1.1001 3.0636 3.9179 2.6650 1.5318 2.1603 2.1753 3.9389 4.7179 4.1891 2.5736 2.7678
H5 5.1008 5.2074 6.0777 1.0987 1.7742 1.7628 4.0727 4.9754 3.6765 2.1811 2.4722 2.5435 4.7316 5.6160 4.8412 3.5199 3.7470
H6 5.0516 5.1591 6.0062 1.1009 1.7742 1.7791 3.4174 4.0688 2.9796 2.1894 2.5544 3.0975 4.2256 4.8482 4.3680 2.8149 2.5538
H7 4.7372 4.5345 5.7556 1.1001 1.7628 1.7791 2.8357 3.6826 2.1501 2.1975 3.0910 2.5262 4.3509 5.0262 4.8328 2.9111 3.2267
N8 2.9128 2.4821 3.7751 3.0636 4.0727 3.4174 2.8357 1.0228 1.0211 2.4755 3.4067 2.7015 2.4433 2.6811 3.3954 1.4784 2.1530
H9 3.3349 2.8838 4.0173 3.9179 4.9754 4.0688 3.6826 1.0228 1.6327 3.3609 4.1812 3.6748 2.7014 2.4994 3.6796 2.0650 2.3922
H10 3.8205 3.3645 4.7345 2.6650 3.6765 2.9796 2.1501 1.0211 1.6327 2.6327 3.6634 2.9283 3.3479 3.6326 4.1938 2.0711 2.5022
C11 3.0126 3.2350 3.9836 1.5318 2.1811 2.1894 2.1975 2.4755 3.3609 2.6327 1.1014 1.0980 2.5596 3.4944 2.7927 1.5352 2.1432
H12 3.2655 3.7812 4.0998 2.1603 2.4722 2.5544 3.0910 3.4067 4.1812 3.6634 1.1014 1.7607 2.7193 3.7090 2.4960 2.1442 2.4660
H13 2.6784 2.7842 3.6527 2.1753 2.5435 3.0975 2.5262 2.7015 3.6748 2.9283 1.0980 1.7607 2.8038 3.8163 3.1635 2.1545 3.0523
C14 1.4675 2.0313 2.0634 3.9389 4.7316 4.2256 4.3509 2.4433 2.7014 3.3479 2.5596 2.7193 2.8038 1.1116 1.1019 1.5398 2.1425
H15 2.1644 2.4885 2.4153 4.7179 5.6160 4.8482 5.0262 2.6811 2.4994 3.6326 3.4944 3.7090 3.8163 1.1116 1.7722 2.1547 2.4226
H16 2.1025 2.9386 2.4653 4.1891 4.8412 4.3680 4.8328 3.3954 3.6796 4.1938 2.7927 2.4960 3.1635 1.1019 1.7722 2.1622 2.4332
C17 2.4864 2.6186 3.3753 2.5736 3.5199 2.8149 2.9111 1.4784 2.0650 2.0711 1.5352 2.1442 2.1545 1.5398 2.1547 2.1622 1.1106
H18 3.4128 3.6330 4.1833 2.7678 3.7470 2.5538 3.2267 2.1530 2.3922 2.5022 2.1432 2.4660 3.0523 2.1425 2.4226 2.4332 1.1106
Maximum atom distance is 6.0777Å 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 111.517 C4 C11 C17 114.097
N8 C17 C11 110.445 N8 C17 C14 108.085
C11 C17 C14 112.692
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 H15 113.394 N1 C14 H16 108.997
H2 N1 H3 107.232 H2 N1 C14 107.946
H3 N1 C14 110.787 C4 C11 H12 109.151
C4 C11 H13 110.536 H5 C4 H6 107.540
H5 C4 H7 106.587 H5 C4 C11 110.948
H6 C4 H7 107.866 H6 C4 C11 111.477
H7 C4 C11 112.171 N8 C17 H18 111.743
H9 N8 H10 106.040 H9 N8 C17 109.968
H10 N8 C17 110.577 C11 C17 H18 107.111
H12 C11 H13 106.366 H12 C11 C17 107.691
H13 C11 C17 108.680 C14 C17 H18 106.753
H15 C14 H16 106.377 H15 C14 C17 107.615
H16 C14 C17 108.729

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