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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
HF/3-21G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
2.5624 |
-0.2699 |
0.0005 |
|
2.5541 |
-0.3395 |
0.0006 |
H2 |
2.6073 |
-0.8992 |
-0.8775 |
|
2.5819 |
-0.9698 |
-0.8774 |
H3 |
3.4092 |
0.4057 |
0.0016 |
|
3.4190 |
0.3129 |
0.0016 |
H4 |
2.6060 |
-0.9004 |
0.8778 |
|
2.5806 |
-0.9708 |
0.8779 |
C5 |
1.2561 |
0.5122 |
0.0001 |
|
1.2696 |
0.4779 |
0.0001 |
H6 |
1.1785 |
1.1340 |
0.8833 |
|
1.2089 |
1.1016 |
0.8833 |
H7 |
1.1800 |
1.1353 |
-0.8823 |
|
1.2104 |
1.1028 |
-0.8823 |
O8 |
0.2037 |
-0.4792 |
-0.0015 |
|
0.1906 |
-0.4846 |
-0.0014 |
N9 |
-1.4387 |
1.1364 |
0.0003 |
|
-1.4072 |
1.1751 |
0.0002 |
H10 |
-0.7745 |
1.8732 |
-0.0019 |
|
-0.7233 |
1.8936 |
-0.0020 |
H11 |
-2.4065 |
1.3705 |
0.0012 |
|
-2.3683 |
1.4355 |
0.0011 |
C12 |
-1.1235 |
-0.1877 |
-0.0002 |
|
-1.1282 |
-0.1571 |
-0.0002 |
O13 |
-1.9411 |
-1.0709 |
0.0006 |
|
-1.9695 |
-1.0177 |
0.0006 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
N9 |
H10 |
H11 |
C12 |
O13 |
C1 |
|
1.0812 |
1.0834 |
1.0812 |
1.5225 |
2.1600 |
2.1599 |
2.3679 |
4.2410 |
3.9659 |
5.2327 |
3.6868 |
4.5742 |
H2 |
1.0812 |
| 1.7660 |
1.7554 |
2.1420 |
3.0457 |
2.4853 |
2.5925 |
4.6135 |
4.4598 |
5.5733 |
3.8981 |
4.6356 |
H3 |
1.0834 |
1.7660 |
| 1.7660 |
2.1558 |
2.5068 |
2.5066 |
3.3254 |
4.9026 |
4.4337 |
5.8952 |
4.5714 |
5.5504 |
H4 |
1.0812 |
1.7554 |
1.7660 |
| 2.1420 |
2.4853 |
3.0456 |
2.5926 |
4.6128 |
4.4604 |
5.5723 |
3.8972 |
4.6341 |
C5 |
1.5225 |
2.1420 |
2.1558 |
2.1420 |
|
1.0829 |
1.0829 |
1.4458 |
2.7661 |
2.4446 |
3.7618 |
2.4804 |
3.5677 |
H6 |
2.1600 |
3.0457 |
2.5068 |
2.4853 |
1.0829 |
| 1.7656 |
2.0822 |
2.7621 |
2.2681 |
3.6994 |
2.7976 |
3.9208 |
H7 |
2.1599 |
2.4853 |
2.5066 |
3.0456 |
1.0829 |
1.7656 |
| 2.0822 |
2.7633 |
2.2671 |
3.7011 |
2.7991 |
3.9228 |
O8 |
2.3679 |
2.5925 |
3.3254 |
2.5926 |
1.4458 |
2.0822 |
2.0822 |
| 2.3038 |
2.5477 |
3.1992 |
1.3589 |
2.2250 |
N9 |
4.2410 |
4.6135 |
4.9026 |
4.6128 |
2.7661 |
2.7621 |
2.7633 |
2.3038 |
|
0.9920 |
0.9958 |
1.3611 |
2.2637 |
H10 |
3.9659 |
4.4598 |
4.4337 |
4.4604 |
2.4446 |
2.2681 |
2.2671 |
2.5477 |
0.9920 |
| 1.7076 |
2.0903 |
3.1668 |
H11 |
5.2327 |
5.5733 |
5.8952 |
5.5723 |
3.7618 |
3.6994 |
3.7011 |
3.1992 |
0.9958 |
1.7076 |
| 2.0185 |
2.4854 |
C12 |
3.6868 |
3.8981 |
4.5714 |
3.8972 |
2.4804 |
2.7976 |
2.7991 |
1.3589 |
1.3611 |
2.0903 |
2.0185 |
|
1.2035 |
O13 |
4.5742 |
4.6356 |
5.5504 |
4.6341 |
3.5677 |
3.9208 |
3.9228 |
2.2250 |
2.2637 |
3.1668 |
2.4854 |
1.2035 |
|
Maximum atom distance is 5.8952Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
O8 |
105.797 |
|
C5 |
O8 |
C12 |
124.323 |
O8 |
C12 |
N9 |
115.773 |
|
O8 |
C12 |
O13 |
120.406 |
N9 |
C12 |
O13 |
123.820 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
110.872 |
|
C1 |
C5 |
H7 |
110.863 |
H2 |
C1 |
H3 |
109.347 |
|
H2 |
C1 |
H4 |
108.537 |
H2 |
C1 |
C5 |
109.539 |
|
H3 |
C1 |
H4 |
109.347 |
H3 |
C1 |
C5 |
110.504 |
|
H4 |
C1 |
C5 |
109.536 |
H6 |
C5 |
H7 |
109.212 |
|
H6 |
C5 |
O8 |
110.028 |
H7 |
C5 |
O8 |
110.030 |
|
H10 |
N9 |
H11 |
118.427 |
H10 |
N9 |
C12 |
124.584 |
|
H11 |
N9 |
C12 |
116.989 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.