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Geometry for NH2COOC2H5 (Urethane) 1A C1

1910171554
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) INChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N

HF/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.5624 -0.2699 0.0005   2.5541 -0.3395 0.0006
H2 2.6073 -0.8992 -0.8775   2.5819 -0.9698 -0.8774
H3 3.4092 0.4057 0.0016   3.4190 0.3129 0.0016
H4 2.6060 -0.9004 0.8778   2.5806 -0.9708 0.8779
C5 1.2561 0.5122 0.0001   1.2696 0.4779 0.0001
H6 1.1785 1.1340 0.8833   1.2089 1.1016 0.8833
H7 1.1800 1.1353 -0.8823   1.2104 1.1028 -0.8823
O8 0.2037 -0.4792 -0.0015   0.1906 -0.4846 -0.0014
N9 -1.4387 1.1364 0.0003   -1.4072 1.1751 0.0002
H10 -0.7745 1.8732 -0.0019   -0.7233 1.8936 -0.0020
H11 -2.4065 1.3705 0.0012   -2.3683 1.4355 0.0011
C12 -1.1235 -0.1877 -0.0002   -1.1282 -0.1571 -0.0002
O13 -1.9411 -1.0709 0.0006   -1.9695 -1.0177 0.0006
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 O8 N9 H10 H11 C12 O13
C1 1.0812 1.0834 1.0812 1.5225 2.1600 2.1599 2.3679 4.2410 3.9659 5.2327 3.6868 4.5742
H2 1.0812 1.7660 1.7554 2.1420 3.0457 2.4853 2.5925 4.6135 4.4598 5.5733 3.8981 4.6356
H3 1.0834 1.7660 1.7660 2.1558 2.5068 2.5066 3.3254 4.9026 4.4337 5.8952 4.5714 5.5504
H4 1.0812 1.7554 1.7660 2.1420 2.4853 3.0456 2.5926 4.6128 4.4604 5.5723 3.8972 4.6341
C5 1.5225 2.1420 2.1558 2.1420 1.0829 1.0829 1.4458 2.7661 2.4446 3.7618 2.4804 3.5677
H6 2.1600 3.0457 2.5068 2.4853 1.0829 1.7656 2.0822 2.7621 2.2681 3.6994 2.7976 3.9208
H7 2.1599 2.4853 2.5066 3.0456 1.0829 1.7656 2.0822 2.7633 2.2671 3.7011 2.7991 3.9228
O8 2.3679 2.5925 3.3254 2.5926 1.4458 2.0822 2.0822 2.3038 2.5477 3.1992 1.3589 2.2250
N9 4.2410 4.6135 4.9026 4.6128 2.7661 2.7621 2.7633 2.3038 0.9920 0.9958 1.3611 2.2637
H10 3.9659 4.4598 4.4337 4.4604 2.4446 2.2681 2.2671 2.5477 0.9920 1.7076 2.0903 3.1668
H11 5.2327 5.5733 5.8952 5.5723 3.7618 3.6994 3.7011 3.1992 0.9958 1.7076 2.0185 2.4854
C12 3.6868 3.8981 4.5714 3.8972 2.4804 2.7976 2.7991 1.3589 1.3611 2.0903 2.0185 1.2035
O13 4.5742 4.6356 5.5504 4.6341 3.5677 3.9208 3.9228 2.2250 2.2637 3.1668 2.4854 1.2035
Maximum atom distance is 5.8952Å between atoms H3 and H11.
picture of Urethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 O8 105.797 C5 O8 C12 124.323
O8 C12 N9 115.773 O8 C12 O13 120.406
N9 C12 O13 123.820
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.872 C1 C5 H7 110.863
H2 C1 H3 109.347 H2 C1 H4 108.537
H2 C1 C5 109.539 H3 C1 H4 109.347
H3 C1 C5 110.504 H4 C1 C5 109.536
H6 C5 H7 109.212 H6 C5 O8 110.028
H7 C5 O8 110.030 H10 N9 H11 118.427
H10 N9 C12 124.584 H11 N9 C12 116.989

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