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Geometry for C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-) 1A C1

1910171554
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 INChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-N

HF/daug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.0096 -0.0236 -0.1888   -2.0113 -0.0119 -0.1708
H2 -2.8043 -0.5810 0.0395   -2.8071 -0.5651 0.0636
H3 -2.1377 0.8654 0.2440   -2.1304 0.8770 0.2647
C4 -0.7786 -0.6663 0.2449   -0.7801 -0.6623 0.2507
H5 -0.6820 -0.7004 1.3318   -0.6740 -0.6990 1.3366
H6 -0.8132 -1.6944 -0.0964   -0.8237 -1.6896 -0.0922
C7 1.7138 -0.8079 0.0198   1.7092 -0.8177 0.0030
H8 1.8670 -0.8339 1.0945   1.8719 -0.8465 1.0763
H9 1.6362 -1.8320 -0.3286   1.6228 -1.8406 -0.3465
H10 2.6001 -0.3728 -0.4273   2.5940 -0.3868 -0.4512
C11 0.6117 1.4515 0.1106   0.6210 1.4477 0.1077
H12 1.5094 1.8951 -0.3047   1.5174 1.8871 -0.3148
H13 -0.2255 2.0582 -0.2119   -0.2157 2.0598 -0.2062
H14 0.6824 1.5181 1.1929   0.7017 1.5120 1.1894
C15 0.4667 -0.0019 -0.3406   0.4636 -0.0039 -0.3448
H16 0.3530 -0.0088 -1.4205   0.3402 -0.0082 -1.4236
Atom - Atom Distances (Å)
  N1 H2 H3 C4 H5 H6 C7 H8 H9 H10 C11 H12 H13 H14 C15 H16
N1 0.9971 0.9970 1.4549 2.1290 2.0571 3.8108 4.1632 4.0721 4.6291 3.0228 4.0099 2.7418 3.3960 2.4811 2.6645
H2 0.9971 1.6056 2.0379 2.4876 2.2853 4.5238 4.7957 4.6281 5.4285 3.9756 4.9858 3.6984 4.2301 3.3436 3.5253
H3 0.9970 1.6056 2.0477 2.3987 2.9022 4.2052 4.4327 4.6740 4.9427 2.8144 3.8292 2.2994 3.0462 2.8065 3.1206
C4 1.4549 2.0379 2.0477 1.0917 1.0839 2.5065 2.7837 2.7421 3.4573 2.5369 3.4782 2.8173 2.7937 1.5281 2.1181
H5 2.1290 2.4876 2.3987 1.0917 1.7450 2.7336 2.5635 3.0678 3.7382 2.7921 3.7706 3.1939 2.6082 2.1458 3.0207
H6 2.0571 2.2853 2.9022 1.0839 1.7450 2.6805 3.0566 2.4643 3.6752 3.4598 4.2806 3.8001 3.7709 2.1360 2.4403
C7 3.8108 4.5238 4.2052 2.5065 2.7336 2.6805 1.0859 1.0845 1.0839 2.5155 2.7301 3.4683 2.8018 1.5280 2.1365
H8 4.1632 4.7957 4.4327 2.7837 2.5635 3.0566 1.0859 1.7535 1.7510 2.7869 3.0876 3.8013 2.6353 2.1709 3.0493
H9 4.0721 4.6281 4.6740 2.7421 3.0678 2.4643 1.0845 1.7535 1.7516 3.4675 3.7294 4.3143 3.8010 2.1719 2.4826
H10 4.6291 5.4285 4.9427 3.4573 3.7382 3.6752 1.0839 1.7510 1.7516 2.7515 2.5195 3.7336 3.1429 2.1671 2.4836
C11 3.0228 3.9756 2.8144 2.5369 2.7921 3.4598 2.5155 2.7869 3.4675 2.7515 1.0840 1.0831 1.0867 1.5287 2.1315
H12 4.0099 4.9858 3.8292 3.4782 3.7706 4.2806 2.7301 3.0876 3.7294 2.5195 1.0840 1.7450 1.7518 2.1650 2.4914
H13 2.7418 3.6984 2.2994 2.8173 3.1939 3.8001 3.4683 3.8013 4.3143 3.7336 1.0831 1.7450 1.7577 2.1770 2.4632
H14 3.3960 4.2301 3.0462 2.7937 2.6082 3.7709 2.8018 2.6353 3.8010 3.1429 1.0867 1.7518 1.7577 2.1699 3.0446
C15 2.4811 3.3436 2.8065 1.5281 2.1458 2.1360 1.5280 2.1709 2.1719 2.1671 1.5287 2.1650 2.1770 2.1699 1.0859
H16 2.6645 3.5253 3.1206 2.1181 3.0207 2.4403 2.1365 3.0493 2.4826 2.4836 2.1315 2.4914 2.4632 3.0446 1.0859
Maximum atom distance is 5.4285Å between atoms H2 and H10.
picture of 1-Propanamine, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C4 C15 112.538 C4 C15 C7 110.202
C4 C15 C11 112.185 C7 C15 C11 110.760
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C4 H5 112.668 N1 C4 H6 107.341
H2 N1 H3 107.257 H2 N1 C4 111.054
H3 N1 C4 111.911 C4 C15 H16 107.038
H5 C4 H6 106.663 H5 C4 C15 108.845
H6 C4 C15 108.533 C7 C15 H16 108.462
H8 C7 H9 107.785 H8 C7 H10 107.606
H8 C7 C15 111.177 H9 C7 H10 107.760
H9 C7 C15 111.346 H10 C7 C15 110.996
C11 C15 H16 108.028 H12 C11 H13 107.266
H12 C11 H14 107.613 H12 C11 C15 110.770
H13 C11 H14 108.210 H13 C11 C15 111.797
H14 C11 C15 111.005

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