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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/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.5410 -0.2489 0.0426   2.5333 -0.3163 0.0533
H2 2.6761 -0.8234 -0.8660   2.6554 -0.9054 -0.8477
H3 3.3593 0.4582 0.1327   3.3700 0.3698 0.1371
H4 2.5726 -0.9282 0.8859   2.5444 -0.9856 0.9051
C5 1.2197 0.4894 0.0102   1.2324 0.4566 0.0078
H6 1.0729 1.0613 0.9197   1.0985 1.0436 0.9096
H7 1.1929 1.1712 -0.8365   1.2260 1.1283 -0.8474
O8 0.1974 -0.4803 -0.1188   0.1847 -0.4869 -0.1123
N9 -1.4213 1.1326 0.0635   -1.3906 1.1709 0.0451
H10 -0.8225 1.8323 -0.3034   -0.7723 1.8497 -0.3286
H11 -2.3969 1.3118 0.0064   -2.3609 1.3754 -0.0170
C12 -1.0974 -0.1909 -0.0117   -1.1021 -0.1616 -0.0126
O13 -1.9079 -1.0582 0.0401   -1.9357 -1.0062 0.0476
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 O8 N9 H10 H11 C12 O13
C1 1.0835 1.0853 1.0833 1.5139 2.1543 2.1464 2.3605 4.1963 3.9704 5.1788 3.6393 4.5219
H2 1.0835 1.7626 1.7582 2.1476 3.0514 2.4858 2.6115 4.6345 4.4282 5.5728 3.9204 4.6786
H3 1.0853 1.7626 1.7631 2.1433 2.4921 2.4781 3.3078 4.8284 4.4233 5.8205 4.5060 5.4819
H4 1.0833 1.7582 1.7631 2.1463 2.4917 3.0459 2.6176 4.5689 4.5345 5.5215 3.8494 4.5615
C5 1.5139 2.1476 2.1433 2.1463 1.0843 1.0874 1.4150 2.7187 2.4642 3.7090 2.4150 3.4897
H6 2.1543 3.0514 2.4921 2.4917 1.0843 1.7637 2.0547 2.6380 2.3839 3.5967 2.6732 3.7618
H7 2.1464 2.4858 2.4781 3.0459 1.0874 1.7637 2.0576 2.7650 2.1870 3.6901 2.7895 3.9183
O8 2.3605 2.6115 3.3078 2.6176 1.4150 2.0547 2.0576 2.2923 2.5342 3.1556 1.3311 2.1889
N9 4.1963 4.6345 4.8284 4.5689 2.7187 2.6380 2.7650 2.2923 0.9913 0.9936 1.3646 2.2442
H10 3.9704 4.4282 4.4233 4.5345 2.4642 2.3839 2.1870 2.5342 0.9913 1.6869 2.0625 3.1065
H11 5.1788 5.5728 5.8205 5.5215 3.7090 3.5967 3.6901 3.1556 0.9936 1.6869 1.9868 2.4202
C12 3.6393 3.9204 4.5060 3.8494 2.4150 2.6732 2.7895 1.3311 1.3646 2.0625 1.9868 1.1881
O13 4.5219 4.6786 5.4819 4.5615 3.4897 3.7618 3.9183 2.1889 2.2442 3.1065 2.4202 1.1881
Maximum atom distance is 5.8205Å 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 107.357 C5 O8 C12 123.126
O8 C12 N9 116.500 O8 C12 O13 120.554
N9 C12 O13 122.930
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.943 C1 C5 H7 110.120
H2 C1 H3 108.730 H2 C1 H4 108.467
H2 C1 C5 110.454 H3 C1 H4 108.779
H3 C1 C5 110.002 H4 C1 C5 110.360
H6 C5 H7 108.603 H6 C5 O8 109.884
H7 C5 O8 109.929 H10 N9 H11 116.392
H10 N9 C12 121.385 H11 N9 C12 113.883

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