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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/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.5677 -0.2533 -0.0001   2.5595 -0.3260 0.0086
H2 -2.6376 -0.8854 0.8817   2.6096 -0.9504 0.8971
H3 -3.4018 0.4491 0.0002   3.4132 0.3525 0.0035
H4 -2.6375 -0.8846 -0.8823   2.6131 -0.9683 -0.8668
C5 -1.2412 0.5085 0.0003   1.2551 0.4731 -0.0021
H6 -1.1442 1.1292 -0.8891   1.1776 1.0868 -0.8982
H7 -1.1443 1.1285 0.8901   1.1740 1.1049 0.8809
O8 -0.1870 -0.4970 -0.0002   0.1728 -0.5020 0.0054
N9 1.5101 1.1075 -0.0002   -1.4781 1.1498 -0.0153
H10 0.8667 1.8650 -0.0002   -0.8134 1.8888 -0.0218
H11 2.4875 1.3037 0.0002   -2.4495 1.3737 -0.0193
C12 1.1472 -0.2220 -0.0000   -1.1531 -0.1894 -0.0004
O13 1.9715 -1.1324 0.0001   -2.0028 -1.0759 0.0074
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 O8 N9 H10 H11 C12 O13
C1 1.0871 1.0905 1.0871 1.5297 2.1744 2.1743 2.3932 4.2989 4.0351 5.2896 3.7151 4.6235
H2 1.0871 1.7725 1.7640 2.1609 3.0699 2.5071 2.6332 4.6854 4.5411 5.6423 3.9424 4.6991
H3 1.0905 1.7725 1.7725 2.1614 2.5199 2.5199 3.3512 4.9559 4.4972 5.9510 4.5983 5.6012
H4 1.0871 1.7640 1.7725 2.1609 2.5070 3.0698 2.6331 4.6850 4.5407 5.6421 3.9423 4.6992
C5 1.5297 2.1609 2.1614 2.1609 1.0889 1.0889 1.4568 2.8158 2.5066 3.8126 2.4977 3.6075
H6 2.1744 3.0699 2.5199 2.5070 1.0889 1.7793 2.0859 2.7993 2.3185 3.7431 2.8048 3.9513
H7 2.1743 2.5071 2.5199 3.0698 1.0889 1.7793 2.0860 2.7998 2.3193 3.7434 2.8049 3.9512
O8 2.3932 2.6332 3.3512 2.6331 1.4568 2.0859 2.0860 2.3355 2.5863 3.2242 1.3622 2.2501
N9 4.2989 4.6854 4.9559 4.6850 2.8158 2.7993 2.7998 2.3355 0.9939 0.9969 1.3782 2.2869
H10 4.0351 4.5411 4.4972 4.5407 2.5066 2.3185 2.3193 2.5863 0.9939 1.7153 2.1059 3.1945
H11 5.2896 5.6423 5.9510 5.6421 3.8126 3.7431 3.7434 3.2242 0.9969 1.7153 2.0308 2.4901
C12 3.7151 3.9424 4.5983 3.9423 2.4977 2.8048 2.8049 1.3622 1.3782 2.1059 2.0308 1.2280
O13 4.6235 4.6991 5.6012 4.6992 3.6075 3.9513 3.9512 2.2501 2.2869 3.1945 2.4901 1.2280
Maximum atom distance is 5.9510Å 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 106.488 C5 O8 C12 124.713
O8 C12 N9 116.910 O8 C12 O13 120.517
N9 C12 O13 122.574
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.158 C1 C5 H7 111.155
H2 C1 H3 108.975 H2 C1 H4 108.449
H2 C1 C5 110.189 H3 C1 H4 108.974
H3 C1 C5 110.031 H4 C1 C5 110.186
H6 C5 H7 109.576 H6 C5 O8 109.189
H7 C5 O8 109.197 H10 N9 H11 118.998
H10 N9 C12 124.387 H11 N9 C12 116.615

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