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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/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0405 |
0.1232 |
-0.0023 |
|
0.0550 |
-0.1174 |
0.0038 |
| O2 |
-0.4675 |
1.2512 |
0.0071 |
|
0.6151 |
-1.1856 |
0.0083 |
| N3 |
1.2726 |
-0.2313 |
-0.0576 |
|
-1.2920 |
0.0762 |
0.0363 |
| O4 |
-0.8305 |
-0.9766 |
0.0024 |
|
0.7065 |
1.0697 |
0.0042 |
| H5 |
1.9296 |
0.4950 |
0.1514 |
|
-1.8530 |
-0.7251 |
-0.1783 |
| H6 |
1.5207 |
-1.1717 |
0.1821 |
|
-1.6478 |
0.9786 |
-0.2134 |
| H7 |
-1.7316 |
-0.6401 |
0.0080 |
|
1.6416 |
0.8444 |
0.0148 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2062 |
1.3612 |
1.3541 |
2.0107 |
2.0366 |
1.8554 |
| O2 |
1.2062 |
| 2.2869 |
2.2571 |
2.5177 |
3.1391 |
2.2748 |
| N3 |
1.3612 |
2.2869 |
| 2.2321 |
1.0014 |
1.0017 |
3.0326 |
| O4 |
1.3541 |
2.2571 |
2.2321 |
| 3.1314 |
2.3661 |
0.9619 |
| H5 |
2.0107 |
2.5177 |
1.0014 |
3.1314 |
| 1.7164 |
3.8358 |
| H6 |
2.0366 |
3.1391 |
1.0017 |
2.3661 |
1.7164 |
| 3.3000 |
| H7 |
1.8554 |
2.2748 |
3.0326 |
0.9619 |
3.8358 |
3.3000 |
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Maximum atom distance is 3.8358Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.830 |
|
O2 |
C1 |
O4 |
123.567 |
|
N3 |
C1 |
O4 |
110.577 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.818 |
|
C1 |
N3 |
H6 |
118.270 |
|
C1 |
O4 |
H7 |
105.217 |
|
H5 |
N3 |
H6 |
117.935 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.