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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
HSEh1PBE/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.5764 |
-0.1104 |
-0.1008 |
|
2.5725 |
-0.1851 |
-0.0910 |
| H2 |
-2.6955 |
-1.1872 |
0.0266 |
|
2.6605 |
-1.2629 |
0.0522 |
| H3 |
-3.3489 |
0.4064 |
0.4732 |
|
3.3578 |
0.3177 |
0.4781 |
| H4 |
-2.6922 |
0.1378 |
-1.1578 |
|
2.6982 |
0.0445 |
-1.1510 |
| C5 |
-1.1990 |
0.3165 |
0.3828 |
|
1.2064 |
0.2877 |
0.3820 |
| H6 |
-1.0916 |
1.3966 |
0.2473 |
|
1.1303 |
1.3684 |
0.2308 |
| H7 |
-1.0841 |
0.0671 |
1.4443 |
|
1.0815 |
0.0570 |
1.4466 |
| O8 |
-0.2176 |
-0.4004 |
-0.3772 |
|
0.2072 |
-0.4118 |
-0.3707 |
| N9 |
1.5362 |
1.1351 |
-0.1957 |
|
-1.5026 |
1.1754 |
-0.2168 |
| H10 |
1.0550 |
1.8115 |
0.3911 |
|
-1.0040 |
1.8462 |
0.3618 |
| H11 |
2.5206 |
1.1359 |
0.0510 |
|
-2.4874 |
1.2078 |
0.0267 |
| C12 |
1.0722 |
-0.1659 |
-0.0580 |
|
-1.0764 |
-0.1361 |
-0.0590 |
| O13 |
1.8180 |
-1.0940 |
0.1959 |
|
-1.8490 |
-1.0389 |
0.2057 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
N9 |
H10 |
H11 |
C12 |
O13 |
| C1 |
|
1.0908 |
1.0924 |
1.0919 |
1.5211 |
2.1441 |
2.1554 |
2.3926 |
4.2981 |
4.1380 |
5.2494 |
3.6493 |
4.5129 |
| H2 |
1.0908 |
| 1.7792 |
1.7772 |
2.1512 |
3.0492 |
2.4859 |
2.6310 |
4.8321 |
4.8157 |
5.7101 |
3.9046 |
4.5176 |
| H3 |
1.0924 |
1.7792 |
| 1.7787 |
2.1537 |
2.4753 |
2.4874 |
3.3435 |
4.9842 |
4.6233 |
5.9297 |
4.4895 |
5.3874 |
| H4 |
1.0919 |
1.7772 |
1.7787 |
| 2.1529 |
2.4740 |
3.0597 |
2.6500 |
4.4496 |
4.3865 |
5.4434 |
3.9335 |
4.8674 |
| C5 |
1.5211 |
2.1512 |
2.1537 |
2.1529 |
|
1.0939 |
1.0964 |
1.4333 |
2.9130 |
2.7046 |
3.8232 |
2.3633 |
3.3356 |
| H6 |
2.1441 |
3.0492 |
2.4753 |
2.4740 |
1.0939 |
| 1.7890 |
2.0936 |
2.6777 |
2.1910 |
3.6269 |
2.6864 |
3.8304 |
| H7 |
2.1554 |
2.4859 |
2.4874 |
3.0597 |
1.0964 |
1.7890 |
| 2.0705 |
3.2704 |
2.9542 |
4.0097 |
2.6383 |
3.3658 |
| O8 |
2.3926 |
2.6310 |
3.3435 |
2.6500 |
1.4333 |
2.0936 |
2.0705 |
| 2.3380 |
2.6650 |
3.1688 |
1.3493 |
2.2256 |
| N9 |
4.2981 |
4.8321 |
4.9842 |
4.4496 |
2.9130 |
2.6777 |
3.2704 |
2.3380 |
|
1.0166 |
1.0149 |
1.3880 |
2.2807 |
| H10 |
4.1380 |
4.8157 |
4.6233 |
4.3865 |
2.7046 |
2.1910 |
2.9542 |
2.6650 |
1.0166 |
| 1.6493 |
2.0277 |
3.0103 |
| H11 |
5.2494 |
5.7101 |
5.9297 |
5.4434 |
3.8232 |
3.6269 |
4.0097 |
3.1688 |
1.0149 |
1.6493 |
| 1.9505 |
2.3425 |
| C12 |
3.6493 |
3.9046 |
4.4895 |
3.9335 |
2.3633 |
2.6864 |
2.6383 |
1.3493 |
1.3880 |
2.0277 |
1.9505 |
|
1.2174 |
| O13 |
4.5129 |
4.5176 |
5.3874 |
4.8674 |
3.3356 |
3.8304 |
3.3658 |
2.2256 |
2.2807 |
3.0103 |
2.3425 |
1.2174 |
|
Maximum atom distance is 5.9297Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
108.124 |
|
C5 |
O8 |
C12 |
116.238 |
|
O8 |
C12 |
N9 |
117.319 |
|
O8 |
C12 |
O13 |
120.160 |
|
N9 |
C12 |
O13 |
122.039 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.067 |
|
C1 |
C5 |
H7 |
109.804 |
|
H2 |
C1 |
H3 |
109.173 |
|
H2 |
C1 |
H4 |
109.024 |
|
H2 |
C1 |
C5 |
109.803 |
|
H3 |
C1 |
H4 |
109.038 |
|
H3 |
C1 |
C5 |
109.909 |
|
H4 |
C1 |
C5 |
109.873 |
|
H6 |
C5 |
H7 |
109.525 |
|
H6 |
C5 |
O8 |
111.164 |
|
H7 |
C5 |
O8 |
109.137 |
|
H10 |
N9 |
H11 |
108.562 |
|
H10 |
N9 |
C12 |
114.088 |
|
H11 |
N9 |
C12 |
107.512 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.