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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 NH2COOH (Carbamic acid)
1A C1
1910171554
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) INChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N
PBEPBEultrafine/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0411 |
0.1252 |
-0.0019 |
|
-0.0535 |
0.1204 |
-0.0029 |
| O2 |
-0.4825 |
1.2660 |
0.0076 |
|
-0.6076 |
1.2110 |
-0.0035 |
| N3 |
1.2865 |
-0.2255 |
-0.0657 |
|
1.3034 |
-0.0949 |
-0.0472 |
| O4 |
-0.8307 |
-1.0003 |
0.0032 |
|
-0.7257 |
-1.0789 |
-0.0046 |
| H5 |
1.9431 |
0.5161 |
0.1739 |
|
1.8787 |
0.7096 |
0.1987 |
| H6 |
1.5470 |
-1.1745 |
0.2037 |
|
1.6544 |
-1.0123 |
0.2291 |
| H7 |
-1.7432 |
-0.6398 |
0.0064 |
|
-1.6699 |
-0.8121 |
-0.0153 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2233 |
1.3746 |
1.3748 |
2.0301 |
2.0625 |
1.8661 |
| O2 |
1.2233 |
| 2.3150 |
2.2929 |
2.5443 |
3.1802 |
2.2851 |
| N3 |
1.3746 |
2.3150 |
| 2.2555 |
1.0191 |
1.0203 |
3.0587 |
| O4 |
1.3748 |
2.2929 |
2.2555 |
| 3.1659 |
2.3925 |
0.9812 |
| H5 |
2.0301 |
2.5443 |
1.0191 |
3.1659 |
| 1.7367 |
3.8670 |
| H6 |
2.0625 |
3.1802 |
1.0203 |
2.3925 |
1.7367 |
| 3.3392 |
| H7 |
1.8661 |
2.2851 |
3.0587 |
0.9812 |
3.8670 |
3.3392 |
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Maximum atom distance is 3.8670Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.926 |
|
O2 |
C1 |
O4 |
123.797 |
|
N3 |
C1 |
O4 |
110.240 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.197 |
|
C1 |
N3 |
H6 |
118.141 |
|
C1 |
O4 |
H7 |
103.494 |
|
H5 |
N3 |
H6 |
116.762 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.