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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

HSEh1PBE/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.5764 -0.1104 -0.1008   2.5725 -0.1851 -0.0910
H2 -2.6955 -1.1872 0.0266   2.6605 -1.2629 0.0522
H3 -3.3489 0.4064 0.4732   3.3578 0.3177 0.4781
H4 -2.6922 0.1378 -1.1578   2.6982 0.0445 -1.1510
C5 -1.1990 0.3165 0.3828   1.2064 0.2877 0.3820
H6 -1.0916 1.3966 0.2473   1.1303 1.3684 0.2308
H7 -1.0841 0.0671 1.4443   1.0815 0.0570 1.4466
O8 -0.2176 -0.4004 -0.3772   0.2072 -0.4118 -0.3707
N9 1.5362 1.1351 -0.1957   -1.5026 1.1754 -0.2168
H10 1.0550 1.8115 0.3911   -1.0040 1.8462 0.3618
H11 2.5206 1.1359 0.0510   -2.4874 1.2078 0.0267
C12 1.0722 -0.1659 -0.0580   -1.0764 -0.1361 -0.0590
O13 1.8180 -1.0940 0.1959   -1.8490 -1.0389 0.2057
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 O8 N9 H10 H11 C12 O13
C1 1.0908 1.0924 1.0919 1.5211 2.1441 2.1554 2.3926 4.2981 4.1380 5.2494 3.6493 4.5129
H2 1.0908 1.7792 1.7772 2.1512 3.0492 2.4859 2.6310 4.8321 4.8157 5.7101 3.9046 4.5176
H3 1.0924 1.7792 1.7787 2.1537 2.4753 2.4874 3.3435 4.9842 4.6233 5.9297 4.4895 5.3874
H4 1.0919 1.7772 1.7787 2.1529 2.4740 3.0597 2.6500 4.4496 4.3865 5.4434 3.9335 4.8674
C5 1.5211 2.1512 2.1537 2.1529 1.0939 1.0964 1.4333 2.9130 2.7046 3.8232 2.3633 3.3356
H6 2.1441 3.0492 2.4753 2.4740 1.0939 1.7890 2.0936 2.6777 2.1910 3.6269 2.6864 3.8304
H7 2.1554 2.4859 2.4874 3.0597 1.0964 1.7890 2.0705 3.2704 2.9542 4.0097 2.6383 3.3658
O8 2.3926 2.6310 3.3435 2.6500 1.4333 2.0936 2.0705 2.3380 2.6650 3.1688 1.3493 2.2256
N9 4.2981 4.8321 4.9842 4.4496 2.9130 2.6777 3.2704 2.3380 1.0166 1.0149 1.3880 2.2807
H10 4.1380 4.8157 4.6233 4.3865 2.7046 2.1910 2.9542 2.6650 1.0166 1.6493 2.0277 3.0103
H11 5.2494 5.7101 5.9297 5.4434 3.8232 3.6269 4.0097 3.1688 1.0149 1.6493 1.9505 2.3425
C12 3.6493 3.9046 4.4895 3.9335 2.3633 2.6864 2.6383 1.3493 1.3880 2.0277 1.9505 1.2174
O13 4.5129 4.5176 5.3874 4.8674 3.3356 3.8304 3.3658 2.2256 2.2807 3.0103 2.3425 1.2174
Maximum atom distance is 5.9297Å 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 108.124 C5 O8 C12 116.238
O8 C12 N9 117.319 O8 C12 O13 120.160
N9 C12 O13 122.039
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 109.067 C1 C5 H7 109.804
H2 C1 H3 109.173 H2 C1 H4 109.024
H2 C1 C5 109.803 H3 C1 H4 109.038
H3 C1 C5 109.909 H4 C1 C5 109.873
H6 C5 H7 109.525 H6 C5 O8 111.164
H7 C5 O8 109.137 H10 N9 H11 108.562
H10 N9 C12 114.088 H11 N9 C12 107.512

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