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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

wB97X-D/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.5533 -0.2416 0.0394   -2.5593 -0.1671 0.0361
H2 2.6911 -0.8262 -0.8684   -2.7121 -0.7576 -0.8655
H3 3.3671 0.4789 0.1173   -3.3520 0.5775 0.1040
H4 2.5971 -0.9136 0.8945   -2.6243 -0.8279 0.8985
C5 1.2266 0.4803 0.0064   -1.2122 0.5156 -0.0019
H6 1.0720 1.0603 0.9178   -1.0427 1.1011 0.9034
H7 1.1855 1.1551 -0.8551   -1.1498 1.1793 -0.8708
O8 0.2013 -0.5081 -0.1086   -0.2157 -0.5032 -0.1034
N9 -1.4143 1.1518 0.0736   1.4469 1.1112 0.0641
H10 -0.8060 1.8261 -0.3537   0.8593 1.7979 -0.3722
H11 -2.3968 1.3320 -0.0385   2.4345 1.2615 -0.0476
C12 -1.1049 -0.1855 0.0075   1.0990 -0.2174 0.0122
O13 -1.9338 -1.0537 0.0275   1.9024 -1.1088 0.0439
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 O8 N9 H10 H11 C12 O13
C1 1.0885 1.0897 1.0885 1.5107 2.1589 2.1499 2.3716 4.2053 3.9642 5.1948 3.6587 4.5600
H2 1.0885 1.7697 1.7676 2.1487 3.0612 2.4885 2.6225 4.6534 4.4192 5.5887 3.9480 4.7163
H3 1.0897 1.7697 1.7709 2.1433 2.4992 2.4824 3.3237 4.8287 4.4104 5.8288 4.5224 5.5187
H4 1.0885 1.7676 1.7709 2.1470 2.4945 3.0551 2.6288 4.5860 4.5437 5.5545 3.8758 4.6152
C5 1.5107 2.1487 2.1433 2.1470 1.0913 1.0952 1.4287 2.7258 2.4643 3.7225 2.4247 3.5131
H6 2.1589 3.0612 2.4992 2.4945 1.0913 1.7791 2.0668 2.6274 2.3938 3.6085 2.6683 3.7811
H7 2.1499 2.4885 2.4824 3.0551 1.0952 1.7791 2.0718 2.7607 2.1605 3.6785 2.7906 3.9227
O8 2.3716 2.6225 3.3237 2.6288 1.4287 2.0668 2.0718 2.3235 2.5541 3.1845 1.3504 2.2079
N9 4.2053 4.6534 4.8287 4.5860 2.7258 2.6274 2.7607 2.3235 1.0036 1.0051 1.3743 2.2663
H10 3.9642 4.4192 4.4104 4.5437 2.4643 2.3938 2.1605 2.5541 1.0036 1.6954 2.0656 3.1162
H11 5.1948 5.5887 5.8288 5.5545 3.7225 3.6085 3.6785 3.1845 1.0051 1.6954 1.9935 2.4311
C12 3.6587 3.9480 4.5224 3.8758 2.4247 2.6683 2.7906 1.3504 1.3743 2.0656 1.9935 1.2005
O13 4.5600 4.7163 5.5187 4.6152 3.5131 3.7811 3.9227 2.2079 2.2663 3.1162 2.4311 1.2005
Maximum atom distance is 5.8288Å 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 107.543 C5 O8 C12 121.466
O8 C12 N9 117.022 O8 C12 O13 119.775
N9 C12 O13 123.192
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.108 C1 C5 H7 110.161
H2 C1 H3 108.673 H2 C1 H4 108.577
H2 C1 C5 110.462 H3 C1 H4 108.783
H3 C1 C5 109.963 H4 C1 C5 110.336
H6 C5 H7 108.912 H6 C5 O8 109.464
H7 C5 O8 109.633 H10 N9 H11 115.125
H10 N9 C12 119.792 H11 N9 C12 112.901

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