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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/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.5677 |
-0.2533 |
-0.0001 |
|
2.5595 |
-0.3260 |
0.0086 |
| H2 |
-2.6376 |
-0.8854 |
0.8817 |
|
2.6096 |
-0.9504 |
0.8971 |
| H3 |
-3.4018 |
0.4491 |
0.0002 |
|
3.4132 |
0.3525 |
0.0035 |
| H4 |
-2.6375 |
-0.8846 |
-0.8823 |
|
2.6131 |
-0.9683 |
-0.8668 |
| C5 |
-1.2412 |
0.5085 |
0.0003 |
|
1.2551 |
0.4731 |
-0.0021 |
| H6 |
-1.1442 |
1.1292 |
-0.8891 |
|
1.1776 |
1.0868 |
-0.8982 |
| H7 |
-1.1443 |
1.1285 |
0.8901 |
|
1.1740 |
1.1049 |
0.8809 |
| O8 |
-0.1870 |
-0.4970 |
-0.0002 |
|
0.1728 |
-0.5020 |
0.0054 |
| N9 |
1.5101 |
1.1075 |
-0.0002 |
|
-1.4781 |
1.1498 |
-0.0153 |
| H10 |
0.8667 |
1.8650 |
-0.0002 |
|
-0.8134 |
1.8888 |
-0.0218 |
| H11 |
2.4875 |
1.3037 |
0.0002 |
|
-2.4495 |
1.3737 |
-0.0193 |
| C12 |
1.1472 |
-0.2220 |
-0.0000 |
|
-1.1531 |
-0.1894 |
-0.0004 |
| O13 |
1.9715 |
-1.1324 |
0.0001 |
|
-2.0028 |
-1.0759 |
0.0074 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
N9 |
H10 |
H11 |
C12 |
O13 |
| C1 |
|
1.0871 |
1.0905 |
1.0871 |
1.5297 |
2.1744 |
2.1743 |
2.3932 |
4.2989 |
4.0351 |
5.2896 |
3.7151 |
4.6235 |
| H2 |
1.0871 |
| 1.7725 |
1.7640 |
2.1609 |
3.0699 |
2.5071 |
2.6332 |
4.6854 |
4.5411 |
5.6423 |
3.9424 |
4.6991 |
| H3 |
1.0905 |
1.7725 |
| 1.7725 |
2.1614 |
2.5199 |
2.5199 |
3.3512 |
4.9559 |
4.4972 |
5.9510 |
4.5983 |
5.6012 |
| H4 |
1.0871 |
1.7640 |
1.7725 |
| 2.1609 |
2.5070 |
3.0698 |
2.6331 |
4.6850 |
4.5407 |
5.6421 |
3.9423 |
4.6992 |
| C5 |
1.5297 |
2.1609 |
2.1614 |
2.1609 |
|
1.0889 |
1.0889 |
1.4568 |
2.8158 |
2.5066 |
3.8126 |
2.4977 |
3.6075 |
| H6 |
2.1744 |
3.0699 |
2.5199 |
2.5070 |
1.0889 |
| 1.7793 |
2.0859 |
2.7993 |
2.3185 |
3.7431 |
2.8048 |
3.9513 |
| H7 |
2.1743 |
2.5071 |
2.5199 |
3.0698 |
1.0889 |
1.7793 |
| 2.0860 |
2.7998 |
2.3193 |
3.7434 |
2.8049 |
3.9512 |
| O8 |
2.3932 |
2.6332 |
3.3512 |
2.6331 |
1.4568 |
2.0859 |
2.0860 |
| 2.3355 |
2.5863 |
3.2242 |
1.3622 |
2.2501 |
| N9 |
4.2989 |
4.6854 |
4.9559 |
4.6850 |
2.8158 |
2.7993 |
2.7998 |
2.3355 |
|
0.9939 |
0.9969 |
1.3782 |
2.2869 |
| H10 |
4.0351 |
4.5411 |
4.4972 |
4.5407 |
2.5066 |
2.3185 |
2.3193 |
2.5863 |
0.9939 |
| 1.7153 |
2.1059 |
3.1945 |
| H11 |
5.2896 |
5.6423 |
5.9510 |
5.6421 |
3.8126 |
3.7431 |
3.7434 |
3.2242 |
0.9969 |
1.7153 |
| 2.0308 |
2.4901 |
| C12 |
3.7151 |
3.9424 |
4.5983 |
3.9423 |
2.4977 |
2.8048 |
2.8049 |
1.3622 |
1.3782 |
2.1059 |
2.0308 |
|
1.2280 |
| O13 |
4.6235 |
4.6991 |
5.6012 |
4.6992 |
3.6075 |
3.9513 |
3.9512 |
2.2501 |
2.2869 |
3.1945 |
2.4901 |
1.2280 |
|
Maximum atom distance is 5.9510Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
106.488 |
|
C5 |
O8 |
C12 |
124.713 |
|
O8 |
C12 |
N9 |
116.910 |
|
O8 |
C12 |
O13 |
120.517 |
|
N9 |
C12 |
O13 |
122.574 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.158 |
|
C1 |
C5 |
H7 |
111.155 |
|
H2 |
C1 |
H3 |
108.975 |
|
H2 |
C1 |
H4 |
108.449 |
|
H2 |
C1 |
C5 |
110.189 |
|
H3 |
C1 |
H4 |
108.974 |
|
H3 |
C1 |
C5 |
110.031 |
|
H4 |
C1 |
C5 |
110.186 |
|
H6 |
C5 |
H7 |
109.576 |
|
H6 |
C5 |
O8 |
109.189 |
|
H7 |
C5 |
O8 |
109.197 |
|
H10 |
N9 |
H11 |
118.998 |
|
H10 |
N9 |
C12 |
124.387 |
|
H11 |
N9 |
C12 |
116.615 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.