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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
2.5440 |
-0.2531 |
0.0619 |
| H2 |
2.6934 |
-0.8379 |
-0.8472 |
| H3 |
3.3682 |
0.4581 |
0.1628 |
| H4 |
2.5557 |
-0.9302 |
0.9174 |
| C5 |
1.2257 |
0.4824 |
0.0000 |
| H6 |
1.0458 |
1.0621 |
0.9105 |
| H7 |
1.2091 |
1.1642 |
-0.8609 |
| O8 |
0.2057 |
-0.5195 |
-0.1467 |
| N9 |
-1.3784 |
1.1683 |
0.0872 |
| H10 |
-0.7855 |
1.8250 |
-0.4016 |
| H11 |
-2.3686 |
1.3643 |
0.0094 |
| C12 |
-1.1092 |
-0.1847 |
-0.0170 |
| O13 |
-1.9598 |
-1.0495 |
0.0505 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
N9 |
H10 |
H11 |
C12 |
O13 |
| C1 |
|
1.0912 |
1.0933 |
1.0911 |
1.5109 |
2.1668 |
2.1546 |
2.3626 |
4.1721 |
3.9521 |
5.1723 |
3.6547 |
4.5737 |
| H2 |
1.0912 |
| 1.7763 |
1.7723 |
2.1483 |
3.0683 |
2.4924 |
2.6039 |
4.6344 |
4.4037 |
5.5864 |
3.9466 |
4.7437 |
| H3 |
1.0933 |
1.7763 |
| 1.7768 |
2.1488 |
2.5135 |
2.4916 |
3.3245 |
4.8000 |
4.4090 |
5.8099 |
4.5268 |
5.5383 |
| H4 |
1.0911 |
1.7723 |
1.7768 |
| 2.1462 |
2.4999 |
3.0598 |
2.6122 |
4.5355 |
4.5271 |
5.5080 |
3.8549 |
4.5995 |
| C5 |
1.5109 |
2.1483 |
2.1488 |
2.1462 |
|
1.0943 |
1.0983 |
1.4372 |
2.6943 |
2.4513 |
3.7009 |
2.4284 |
3.5350 |
| H6 |
2.1668 |
3.0683 |
2.5135 |
2.4999 |
1.0943 |
| 1.7818 |
2.0796 |
2.5624 |
2.3784 |
3.5442 |
2.6568 |
3.7725 |
| H7 |
2.1546 |
2.4924 |
2.4916 |
3.0598 |
1.0983 |
1.7818 |
| 2.0860 |
2.7557 |
2.1508 |
3.6874 |
2.8117 |
3.9714 |
| O8 |
2.3626 |
2.6039 |
3.3245 |
2.6122 |
1.4372 |
2.0796 |
2.0860 |
| 2.3266 |
2.5582 |
3.1938 |
1.3631 |
2.2381 |
| N9 |
4.1721 |
4.6344 |
4.8000 |
4.5355 |
2.6943 |
2.5624 |
2.7557 |
2.3266 |
|
1.0108 |
1.0124 |
1.3834 |
2.2930 |
| H10 |
3.9521 |
4.4037 |
4.4090 |
4.5271 |
2.4513 |
2.3784 |
2.1508 |
2.5582 |
1.0108 |
| 1.6993 |
2.0716 |
3.1378 |
| H11 |
5.1723 |
5.5864 |
5.8099 |
5.5080 |
3.7009 |
3.5442 |
3.6874 |
3.1938 |
1.0124 |
1.6993 |
| 1.9965 |
2.4485 |
| C12 |
3.6547 |
3.9466 |
4.5268 |
3.8549 |
2.4284 |
2.6568 |
2.8117 |
1.3631 |
1.3834 |
2.0716 |
1.9965 |
|
1.2149 |
| O13 |
4.5737 |
4.7437 |
5.5383 |
4.5995 |
3.5350 |
3.7725 |
3.9714 |
2.2381 |
2.2930 |
3.1378 |
2.4485 |
1.2149 |
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Maximum atom distance is 5.8099Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.