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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/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.5410 |
-0.2489 |
0.0426 |
|
2.5333 |
-0.3163 |
0.0533 |
| H2 |
2.6761 |
-0.8234 |
-0.8660 |
|
2.6554 |
-0.9054 |
-0.8477 |
| H3 |
3.3593 |
0.4582 |
0.1327 |
|
3.3700 |
0.3698 |
0.1371 |
| H4 |
2.5726 |
-0.9282 |
0.8859 |
|
2.5444 |
-0.9856 |
0.9051 |
| C5 |
1.2197 |
0.4894 |
0.0102 |
|
1.2324 |
0.4566 |
0.0078 |
| H6 |
1.0729 |
1.0613 |
0.9197 |
|
1.0985 |
1.0436 |
0.9096 |
| H7 |
1.1929 |
1.1712 |
-0.8365 |
|
1.2260 |
1.1283 |
-0.8474 |
| O8 |
0.1974 |
-0.4803 |
-0.1188 |
|
0.1847 |
-0.4869 |
-0.1123 |
| N9 |
-1.4213 |
1.1326 |
0.0635 |
|
-1.3906 |
1.1709 |
0.0451 |
| H10 |
-0.8225 |
1.8323 |
-0.3034 |
|
-0.7723 |
1.8497 |
-0.3286 |
| H11 |
-2.3969 |
1.3118 |
0.0064 |
|
-2.3609 |
1.3754 |
-0.0170 |
| C12 |
-1.0974 |
-0.1909 |
-0.0117 |
|
-1.1021 |
-0.1616 |
-0.0126 |
| O13 |
-1.9079 |
-1.0582 |
0.0401 |
|
-1.9357 |
-1.0062 |
0.0476 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
N9 |
H10 |
H11 |
C12 |
O13 |
| C1 |
|
1.0835 |
1.0853 |
1.0833 |
1.5139 |
2.1543 |
2.1464 |
2.3605 |
4.1963 |
3.9704 |
5.1788 |
3.6393 |
4.5219 |
| H2 |
1.0835 |
| 1.7626 |
1.7582 |
2.1476 |
3.0514 |
2.4858 |
2.6115 |
4.6345 |
4.4282 |
5.5728 |
3.9204 |
4.6786 |
| H3 |
1.0853 |
1.7626 |
| 1.7631 |
2.1433 |
2.4921 |
2.4781 |
3.3078 |
4.8284 |
4.4233 |
5.8205 |
4.5060 |
5.4819 |
| H4 |
1.0833 |
1.7582 |
1.7631 |
| 2.1463 |
2.4917 |
3.0459 |
2.6176 |
4.5689 |
4.5345 |
5.5215 |
3.8494 |
4.5615 |
| C5 |
1.5139 |
2.1476 |
2.1433 |
2.1463 |
|
1.0843 |
1.0874 |
1.4150 |
2.7187 |
2.4642 |
3.7090 |
2.4150 |
3.4897 |
| H6 |
2.1543 |
3.0514 |
2.4921 |
2.4917 |
1.0843 |
| 1.7637 |
2.0547 |
2.6380 |
2.3839 |
3.5967 |
2.6732 |
3.7618 |
| H7 |
2.1464 |
2.4858 |
2.4781 |
3.0459 |
1.0874 |
1.7637 |
| 2.0576 |
2.7650 |
2.1870 |
3.6901 |
2.7895 |
3.9183 |
| O8 |
2.3605 |
2.6115 |
3.3078 |
2.6176 |
1.4150 |
2.0547 |
2.0576 |
| 2.2923 |
2.5342 |
3.1556 |
1.3311 |
2.1889 |
| N9 |
4.1963 |
4.6345 |
4.8284 |
4.5689 |
2.7187 |
2.6380 |
2.7650 |
2.2923 |
|
0.9913 |
0.9936 |
1.3646 |
2.2442 |
| H10 |
3.9704 |
4.4282 |
4.4233 |
4.5345 |
2.4642 |
2.3839 |
2.1870 |
2.5342 |
0.9913 |
| 1.6869 |
2.0625 |
3.1065 |
| H11 |
5.1788 |
5.5728 |
5.8205 |
5.5215 |
3.7090 |
3.5967 |
3.6901 |
3.1556 |
0.9936 |
1.6869 |
| 1.9868 |
2.4202 |
| C12 |
3.6393 |
3.9204 |
4.5060 |
3.8494 |
2.4150 |
2.6732 |
2.7895 |
1.3311 |
1.3646 |
2.0625 |
1.9868 |
|
1.1881 |
| O13 |
4.5219 |
4.6786 |
5.4819 |
4.5615 |
3.4897 |
3.7618 |
3.9183 |
2.1889 |
2.2442 |
3.1065 |
2.4202 |
1.1881 |
|
Maximum atom distance is 5.8205Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
107.357 |
|
C5 |
O8 |
C12 |
123.126 |
|
O8 |
C12 |
N9 |
116.500 |
|
O8 |
C12 |
O13 |
120.554 |
|
N9 |
C12 |
O13 |
122.930 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.943 |
|
C1 |
C5 |
H7 |
110.120 |
|
H2 |
C1 |
H3 |
108.730 |
|
H2 |
C1 |
H4 |
108.467 |
|
H2 |
C1 |
C5 |
110.454 |
|
H3 |
C1 |
H4 |
108.779 |
|
H3 |
C1 |
C5 |
110.002 |
|
H4 |
C1 |
C5 |
110.360 |
|
H6 |
C5 |
H7 |
108.603 |
|
H6 |
C5 |
O8 |
109.884 |
|
H7 |
C5 |
O8 |
109.929 |
|
H10 |
N9 |
H11 |
116.392 |
|
H10 |
N9 |
C12 |
121.385 |
|
H11 |
N9 |
C12 |
113.883 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.