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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

MP2/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 1.9750 -0.6058 -0.6482   -1.9733 0.5910 -0.6668
H2 1.8489 0.1542 -1.3132   -1.8376 -0.1717 -1.3268
H3 2.9264 -0.9623 -0.6343   -2.9268 0.9422 -0.6622
C4 -2.4420 -0.3397 -0.0926   2.4406 0.3532 -0.0754
H5 -3.0685 -1.1489 -0.4932   3.0657 1.1638 -0.4754
H6 -2.7757 -0.1272 0.9343   2.7676 0.1481 0.9552
H7 -2.6351 0.5539 -0.7046   2.6436 -0.5425 -0.6811
N8 0.0490 1.5233 -0.3023   -0.0380 -1.5251 -0.2945
H9 0.5016 2.3071 0.1660   -0.4898 -2.3090 0.1744
H10 -0.8503 1.8021 -0.6862   0.8659 -1.8008 -0.6699
C11 -0.9493 -0.7478 -0.1142   0.9459 0.7527 -0.1108
H12 -0.8280 -1.6950 0.4354   0.8149 1.7020 0.4328
H13 -0.6084 -0.9318 -1.1411   0.6120 0.9292 -1.1413
C14 1.4372 -0.2452 0.6769   -1.4438 0.2405 0.6643
H15 2.0339 0.5243 1.2132   -2.0403 -0.5295 1.2001
H16 1.4210 -1.1415 1.3153   -1.4377 1.1403 1.2981
C17 -0.0045 0.2905 0.5310   0.0020 -0.2876 0.5326
H18 -0.3821 0.4959 1.5560   0.3727 -0.4855 1.5616
Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 H7 N8 H9 H10 C11 H12 H13 C14 H15 H16 C17 H18
N1 1.0177 1.0161 4.4597 5.0750 5.0302 4.7540 2.8917 3.3643 3.7124 2.9761 3.1964 2.6501 1.4749 2.1784 2.1093 2.4723 3.4100
H2 1.0177 1.6937 4.4883 5.1528 5.1495 4.5427 2.4771 2.9390 3.2240 3.1751 3.6936 2.6921 2.0711 2.5601 2.9616 2.6182 3.6505
H3 1.0161 1.6937 5.4315 5.9995 5.9726 5.7649 3.8168 4.1484 4.6807 3.9164 3.9720 3.5711 2.1098 2.5337 2.4697 3.3938 4.2273
C4 4.4597 4.4883 5.4315 1.0990 1.1005 1.1001 3.1176 3.9670 2.7337 1.5476 2.1727 2.1936 3.9559 4.7419 4.1890 2.5937 2.7676
H5 5.0750 5.1528 5.9995 1.0990 1.7796 1.7697 4.1105 5.0124 3.6967 2.1898 2.4861 2.5532 4.7420 5.6343 4.8401 3.5367 3.7579
H6 5.0302 5.1495 5.9726 1.1005 1.7796 1.7804 3.4975 4.1542 3.1710 2.1955 2.5496 3.1067 4.2224 4.8616 4.3344 2.8313 2.5504
H7 4.7540 4.5427 5.7649 1.1001 1.7697 1.7804 2.8821 3.6974 2.1780 2.2102 3.1021 2.5505 4.3739 5.0476 4.8380 2.9182 3.1922
N8 2.8917 2.4771 3.8168 3.1176 4.1105 3.4975 2.8821 1.0190 1.0168 2.4880 3.4162 2.6765 2.4522 2.6897 3.4059 1.4890 2.1667
H9 3.3643 2.9390 4.1484 3.9670 5.0124 4.1542 3.6974 1.0190 1.6760 3.3936 4.2257 3.6648 2.7659 2.5735 3.7495 2.1109 2.4481
H10 3.7124 3.2240 4.6807 2.7337 3.6967 3.1710 2.1780 1.0168 1.6760 2.6152 3.6726 2.7820 3.3589 3.6823 4.2225 2.1171 2.6369
C11 2.9761 3.1751 3.9164 1.5476 2.1898 2.1955 2.2102 2.4880 3.3936 2.6152 1.1018 1.0975 2.5640 3.5043 2.7959 1.5450 2.1584
H12 3.1964 3.6936 3.9720 2.1727 2.4861 2.5496 3.1021 3.4162 4.2257 3.6726 1.1018 1.7652 2.7002 3.7041 2.4776 2.1516 2.5009
H13 2.6501 2.6921 3.5711 2.1936 2.5532 3.1067 2.5505 2.6765 3.6648 2.7820 1.0975 1.7652 2.8215 3.8269 3.1932 2.1574 3.0601
C14 1.4749 2.0711 2.1098 3.9559 4.7420 4.2224 4.3739 2.4522 2.7659 3.3589 2.5640 2.7002 2.8215 1.1117 1.1005 1.5449 2.1522
H15 2.1784 2.5601 2.5337 4.7419 5.6343 4.8616 5.0476 2.6897 2.5735 3.6823 3.5043 3.7041 3.8269 1.1117 1.7778 2.1623 2.4404
H16 2.1093 2.9616 2.4697 4.1890 4.8401 4.3344 4.8380 3.4059 3.7495 4.2225 2.7959 2.4776 3.1932 1.1005 1.7778 2.1675 2.4475
C17 2.4723 2.6182 3.3938 2.5937 3.5367 2.8313 2.9182 1.4890 2.1109 2.1171 1.5450 2.1516 2.1574 1.5449 2.1623 2.1675 1.1115
H18 3.4100 3.6505 4.2273 2.7676 3.7579 2.5504 3.1922 2.1667 2.4481 2.6369 2.1584 2.5009 3.0601 2.1522 2.4404 2.4475 1.1115
Maximum atom distance is 5.9995Å 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 109.891 C4 C11 C17 113.999
N8 C17 C11 110.165 N8 C17 C14 107.839
C11 C17 C14 112.153
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 H15 114.013 N1 C14 H16 109.114
H2 N1 H3 112.770 H2 N1 C14 111.058
H3 N1 C14 114.512 C4 C11 H12 109.028
C4 C11 H13 110.909 H5 C4 H6 108.019
H5 C4 H7 107.171 H5 C4 C11 110.522
H6 C4 H7 108.002 H6 C4 C11 110.883
H7 C4 C11 112.073 N8 C17 H18 112.042
H9 N8 H10 110.822 H9 N8 C17 113.307
H10 N8 C17 113.984 C11 C17 H18 107.557
H12 C11 H13 106.766 H12 C11 C17 107.576
H13 C11 C17 108.267 C14 C17 H18 107.096
H15 C14 H16 106.961 H15 C14 C17 107.849
H16 C14 C17 108.872

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