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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
CCD/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0436 |
0.1244 |
-0.0027 |
|
-0.0554 |
0.1196 |
-0.0036 |
| O2 |
-0.4750 |
1.2457 |
0.0073 |
|
-0.5928 |
1.1941 |
-0.0026 |
| N3 |
1.2709 |
-0.2236 |
-0.0572 |
|
1.2872 |
-0.1003 |
-0.0411 |
| O4 |
-0.8204 |
-0.9797 |
0.0026 |
|
-0.7222 |
-1.0541 |
-0.0041 |
| H5 |
1.9262 |
0.5066 |
0.1491 |
|
1.8664 |
0.6901 |
0.1708 |
| H6 |
1.5260 |
-1.1634 |
0.1818 |
|
1.6286 |
-1.0106 |
0.2041 |
| H7 |
-1.7238 |
-0.6525 |
0.0068 |
|
-1.6529 |
-0.8155 |
-0.0120 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2014 |
1.3609 |
1.3500 |
2.0123 |
2.0387 |
1.8511 |
| O2 |
1.2014 |
| 2.2828 |
2.2520 |
2.5163 |
3.1365 |
2.2722 |
| N3 |
1.3609 |
2.2828 |
| 2.2246 |
1.0026 |
1.0027 |
3.0260 |
| O4 |
1.3500 |
2.2520 |
2.2246 |
| 3.1264 |
2.3604 |
0.9608 |
| H5 |
2.0123 |
2.5163 |
1.0026 |
3.1264 |
| 1.7176 |
3.8322 |
| H6 |
2.0387 |
3.1365 |
1.0027 |
2.3604 |
1.7176 |
| 3.2944 |
| H7 |
1.8511 |
2.2722 |
3.0260 |
0.9608 |
3.8322 |
3.2944 |
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Maximum atom distance is 3.8322Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.860 |
|
O2 |
C1 |
O4 |
123.827 |
|
N3 |
C1 |
O4 |
110.290 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.897 |
|
C1 |
N3 |
H6 |
118.417 |
|
C1 |
O4 |
H7 |
105.222 |
|
H5 |
N3 |
H6 |
117.861 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.