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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

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.5668 -0.2448 0.0472   -2.5728 -0.1714 0.0436
H2 2.7176 -0.8610 -0.8607   -2.7390 -0.7940 -0.8572
H3 3.3921 0.4916 0.1139   -3.3770 0.5889 0.0992
H4 2.6173 -0.9117 0.9300   -2.6442 -0.8258 0.9342
C5 1.2278 0.4684 -0.0048   -1.2140 0.5029 -0.0137
H6 1.0627 1.0851 0.9064   -1.0335 1.1257 0.8905
H7 1.1863 1.1457 -0.8922   -1.1513 1.1679 -0.9091
O8 0.2025 -0.5389 -0.1054   -0.2175 -0.5342 -0.0994
N9 -1.3803 1.1792 0.0878   1.4130 1.1406 0.0771
H10 -0.7469 1.8371 -0.3715   0.7995 1.8106 -0.3918
H11 -2.3708 1.3919 -0.0446   2.4094 1.3235 -0.0553
C12 -1.1227 -0.1828 -0.0116   1.1171 -0.2147 -0.0065
O13 -1.9809 -1.0458 0.0328   1.9504 -1.1011 0.0506
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 O8 N9 H10 H11 C12 O13
C1 1.1076 1.1081 1.1075 1.5180 2.1838 2.1730 2.3873 4.1963 3.9358 5.2026 3.6905 4.6177
H2 1.1076 1.7984 1.7942 2.1724 3.1062 2.5244 2.6457 4.6750 4.4184 5.6244 3.9912 4.7863
H3 1.1081 1.7984 1.7987 2.1676 2.5310 2.5111 3.3590 4.8217 4.3792 5.8349 4.5666 5.5892
H4 1.1075 1.7942 1.7987 2.1701 2.5307 3.0985 2.6537 4.5894 4.5352 5.5801 3.9250 4.6868
C5 1.5180 2.1724 2.1676 2.1701 1.1126 1.1171 1.4408 2.7048 2.4305 3.7154 2.4391 3.5482
H6 2.1838 3.1062 2.5310 2.5307 1.1126 1.8039 2.0978 2.5783 2.3395 3.5759 2.6882 3.8167
H7 2.1730 2.5244 2.5111 3.0985 1.1171 1.8039 2.1034 2.7475 2.1181 3.6649 2.8057 3.9610
O8 2.3873 2.6457 3.3590 2.6537 1.4408 2.0978 2.1034 2.3440 2.5725 3.2177 1.3755 2.2458
N9 4.1963 4.6750 4.8217 4.5894 2.7048 2.5783 2.7475 2.3440 1.0223 1.0216 1.3897 2.3053
H10 3.9358 4.4184 4.3792 4.5352 2.4305 2.3395 2.1181 2.5725 1.0223 1.7152 2.0859 3.1619
H11 5.2026 5.6244 5.8349 5.5801 3.7154 3.5759 3.6649 3.2177 1.0216 1.7152 2.0096 2.4699
C12 3.6905 3.9912 4.5666 3.9250 2.4391 2.6882 2.8057 1.3755 1.3897 2.0859 2.0096 1.2179
O13 4.6177 4.7863 5.5892 4.6868 3.5482 3.8167 3.9610 2.2458 2.3053 3.1619 2.4699 1.2179
Maximum atom distance is 5.8349Å 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 107.556 C5 O8 C12 119.993
O8 C12 N9 115.925 O8 C12 O13 119.867
N9 C12 O13 124.143
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.296 C1 C5 H7 110.176
H2 C1 H3 108.519 H2 C1 H4 108.189
H2 C1 C5 110.696 H3 C1 H4 108.556
H3 C1 C5 110.291 H4 C1 C5 110.519
H6 C5 H7 108.000 H6 C5 O8 109.820
H7 C5 O8 109.997 H10 N9 H11 114.106
H10 N9 C12 118.934 H11 N9 C12 111.996

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