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Geometry for C3H10N2 (1,2-Diaminopropane) 1A C1

1910171554
InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3 INChIKey=AOHJOMMDDJHIJH-UHFFFAOYSA-N

B2PLYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.5927 1.3919 -0.2231   0.6385 1.3761 -0.1927
H2 -0.1951 1.9565 0.0851   -0.1289 1.9594 0.1319
H3 1.4150 1.8420 0.1745   1.4768 1.7888 0.2121
N4 -2.1042 -0.1068 0.0338   -2.1065 -0.0369 0.0397
H5 -2.1755 0.8260 -0.3631   -2.1477 0.9070 -0.3348
H6 -2.2369 -0.0161 1.0398   -2.2329 0.0344 1.0481
C7 -0.7720 -0.6846 -0.2374   -0.7953 -0.6525 -0.2503
H8 -0.7819 -1.7026 0.1619   -0.8382 -1.6787 0.1249
H9 -0.6585 -0.7525 -1.3221   -0.6877 -0.6984 -1.3368
C10 1.7442 -0.7438 -0.0206   1.7181 -0.8012 -0.0451
H11 1.6921 -1.7623 0.3724   1.6330 -1.8265 0.3240
H12 1.8560 -0.7885 -1.1060   1.8249 -0.8241 -1.1317
H13 2.6321 -0.2604 0.3965   2.6231 -0.3580 0.3798
C14 0.4707 0.0310 0.3338   0.4725 0.0072 0.3325
H15 0.3751 0.0468 1.4313   0.3810 0.0003 1.4305
Atom - Atom Distances (Å)
  N1 H2 H3 N4 H5 H6 C7 H8 H9 C10 H11 H12 H13 C14 H15
N1 1.0171 1.0183 3.0960 2.8290 3.4036 2.4849 3.4079 2.7151 2.4348 3.3930 2.6702 2.6969 1.4755 2.1433
H2 1.0171 1.6167 2.8115 2.3240 2.9953 2.7226 3.7066 3.0877 3.3262 4.1802 3.6279 3.6063 2.0525 2.4051
H3 1.0183 1.6167 4.0252 3.7701 4.1879 3.3670 4.1702 3.6429 2.6139 3.6203 2.9587 2.4394 2.0487 2.4256
N4 3.0960 2.8115 4.0252 1.0163 1.0188 1.4772 2.0763 2.0846 3.9011 4.1553 4.1770 4.7526 2.5959 2.8501
H5 2.8290 2.3240 3.7701 1.0163 1.6374 2.0659 2.9346 2.3902 4.2363 4.7115 4.4059 4.9871 2.8496 3.2145
H6 3.4036 2.9953 4.1879 1.0188 1.6374 2.0553 2.3941 2.9347 4.1837 4.3510 4.6854 4.9174 2.7985 2.6419
C7 2.4849 2.7226 3.3670 1.4772 2.0659 2.0553 1.0935 1.0928 2.5262 2.7576 2.7698 3.4885 1.5435 2.1529
H8 3.4079 3.7066 4.1702 2.0763 2.9346 2.3941 1.0935 1.7664 2.7081 2.4836 3.0662 3.7135 2.1456 2.4516
H9 2.7151 3.0877 3.6429 2.0846 2.3902 2.9347 1.0928 1.7664 2.7326 3.0686 2.5240 3.7449 2.1520 3.0477
C10 2.4348 3.3262 2.6139 3.9011 4.2363 4.1837 2.5262 2.7081 2.7326 1.0929 1.0921 1.0936 1.5322 2.1465
H11 3.3930 4.1802 3.6203 4.1553 4.7115 4.3510 2.7576 2.4836 3.0686 1.0929 1.7778 1.7720 2.1700 2.4756
H12 2.6702 3.6279 2.9587 4.1770 4.4059 4.6854 2.7698 3.0662 2.5240 1.0921 1.7778 1.7717 2.1596 3.0543
H13 2.6969 3.6063 2.4394 4.7526 4.9871 4.9174 3.4885 3.7135 3.7449 1.0936 1.7720 1.7717 2.1819 2.5018
C14 1.4755 2.0525 2.0487 2.5959 2.8496 2.7985 1.5435 2.1456 2.1520 1.5322 2.1700 2.1596 2.1819 1.1017
H15 2.1433 2.4051 2.4256 2.8501 3.2145 2.6419 2.1529 2.4516 3.0477 2.1465 2.4756 3.0543 2.5018 1.1017
Maximum atom distance is 4.9871Å between atoms H5 and H13.
picture of 1,2-Diaminopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 C7 110.764 N1 C14 C10 108.080
N4 C7 C14 118.474 C7 C14 C10 110.435
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C14 H15 111.708 H2 N1 H3 105.182
H2 N1 C14 109.486 H3 N1 C14 109.092
N4 C7 H8 106.792 N4 C7 H9 107.466
H5 N4 H6 107.145 H5 N4 C7 110.529
H6 N4 C7 109.487 C7 C14 H15 107.784
H8 C7 H9 107.795 H8 C7 C14 107.686
H9 C7 C14 108.211 C10 C14 H15 108.045
H11 C10 H12 108.905 H11 C10 H13 108.272
H11 C10 C14 110.388 H12 C10 H13 108.307
H12 C10 C14 109.613 H13 C10 C14 111.293

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