return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

G3
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
C1 2.5440 -0.2531 0.0619
H2 2.6934 -0.8379 -0.8472
H3 3.3682 0.4581 0.1628
H4 2.5557 -0.9302 0.9174
C5 1.2257 0.4824 0.0000
H6 1.0458 1.0621 0.9105
H7 1.2091 1.1642 -0.8609
O8 0.2057 -0.5195 -0.1467
N9 -1.3784 1.1683 0.0872
H10 -0.7855 1.8250 -0.4016
H11 -2.3686 1.3643 0.0094
C12 -1.1092 -0.1847 -0.0170
O13 -1.9598 -1.0495 0.0505
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 O8 N9 H10 H11 C12 O13
C1 1.0912 1.0933 1.0911 1.5109 2.1668 2.1546 2.3626 4.1721 3.9521 5.1723 3.6547 4.5737
H2 1.0912 1.7763 1.7723 2.1483 3.0683 2.4924 2.6039 4.6344 4.4037 5.5864 3.9466 4.7437
H3 1.0933 1.7763 1.7768 2.1488 2.5135 2.4916 3.3245 4.8000 4.4090 5.8099 4.5268 5.5383
H4 1.0911 1.7723 1.7768 2.1462 2.4999 3.0598 2.6122 4.5355 4.5271 5.5080 3.8549 4.5995
C5 1.5109 2.1483 2.1488 2.1462 1.0943 1.0983 1.4372 2.6943 2.4513 3.7009 2.4284 3.5350
H6 2.1668 3.0683 2.5135 2.4999 1.0943 1.7818 2.0796 2.5624 2.3784 3.5442 2.6568 3.7725
H7 2.1546 2.4924 2.4916 3.0598 1.0983 1.7818 2.0860 2.7557 2.1508 3.6874 2.8117 3.9714
O8 2.3626 2.6039 3.3245 2.6122 1.4372 2.0796 2.0860 2.3266 2.5582 3.1938 1.3631 2.2381
N9 4.1721 4.6344 4.8000 4.5355 2.6943 2.5624 2.7557 2.3266 1.0108 1.0124 1.3834 2.2930
H10 3.9521 4.4037 4.4090 4.5271 2.4513 2.3784 2.1508 2.5582 1.0108 1.6993 2.0716 3.1378
H11 5.1723 5.5864 5.8099 5.5080 3.7009 3.5442 3.6874 3.1938 1.0124 1.6993 1.9965 2.4485
C12 3.6547 3.9466 4.5268 3.8549 2.4284 2.6568 2.8117 1.3631 1.3834 2.0716 1.9965 1.2149
O13 4.5737 4.7437 5.5383 4.5995 3.5350 3.7725 3.9714 2.2381 2.2930 3.1378 2.4485 1.2149
Maximum atom distance is 5.8099Å between atoms H3 and H11.
picture of Urethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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