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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0405 |
0.1240 |
-0.0020 |
|
0.0545 |
-0.1185 |
0.0033 |
| O2 |
-0.4804 |
1.2590 |
0.0076 |
|
0.6228 |
-1.1949 |
0.0064 |
| N3 |
1.2793 |
-0.2247 |
-0.0618 |
|
-1.2975 |
0.0754 |
0.0419 |
| O4 |
-0.8248 |
-0.9909 |
0.0028 |
|
0.7046 |
1.0796 |
0.0037 |
| H5 |
1.9353 |
0.5107 |
0.1601 |
|
-1.8606 |
-0.7318 |
-0.1855 |
| H6 |
1.5355 |
-1.1677 |
0.1959 |
|
-1.6570 |
0.9815 |
-0.2248 |
| H7 |
-1.7412 |
-0.6591 |
0.0058 |
|
1.6532 |
0.8561 |
0.0159 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2173 |
1.3664 |
1.3631 |
2.0198 |
2.0473 |
1.8724 |
| O2 |
1.2173 |
| 2.3027 |
2.2760 |
2.5335 |
3.1604 |
2.2953 |
| N3 |
1.3664 |
2.3027 |
| 2.2401 |
1.0101 |
1.0106 |
3.0523 |
| O4 |
1.3631 |
2.2760 |
2.2401 |
| 3.1460 |
2.3747 |
0.9747 |
| H5 |
2.0198 |
2.5335 |
1.0101 |
3.1460 |
| 1.7257 |
3.8612 |
| H6 |
2.0473 |
3.1604 |
1.0106 |
2.3747 |
1.7257 |
| 3.3214 |
| H7 |
1.8724 |
2.2953 |
3.0523 |
0.9747 |
3.8612 |
3.3214 |
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Maximum atom distance is 3.8612Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.969 |
|
O2 |
C1 |
O4 |
123.687 |
|
N3 |
C1 |
O4 |
110.314 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.587 |
|
C1 |
N3 |
H6 |
118.153 |
|
C1 |
O4 |
H7 |
105.224 |
|
H5 |
N3 |
H6 |
117.301 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.