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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' CS
1910171554
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) INChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1321 |
0.0000 |
|
-0.0398 |
0.1260 |
0.0000 |
| O2 |
-0.1855 |
1.3582 |
0.0000 |
|
-0.5860 |
1.2392 |
0.0000 |
| N3 |
1.1982 |
-0.5054 |
0.0000 |
|
1.2948 |
-0.1211 |
0.0000 |
| O4 |
-1.0376 |
-0.7925 |
0.0000 |
|
-0.7507 |
-1.0683 |
0.0000 |
| H5 |
2.0407 |
0.0430 |
0.0000 |
|
1.9329 |
0.6556 |
0.0000 |
| H6 |
1.2470 |
-1.5103 |
0.0000 |
|
1.6440 |
-1.0645 |
0.0000 |
| H7 |
-1.8898 |
-0.3125 |
0.0000 |
|
-1.7079 |
-0.8672 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2400 |
1.3572 |
1.3898 |
2.0426 |
2.0622 |
1.9414 |
| O2 |
1.2400 |
| 2.3212 |
2.3134 |
2.5857 |
3.2063 |
2.3866 |
| N3 |
1.3572 |
2.3212 |
| 2.2541 |
1.0053 |
1.0060 |
3.0940 |
| O4 |
1.3898 |
2.3134 |
2.2541 |
| 3.1896 |
2.3947 |
0.9781 |
| H5 |
2.0426 |
2.5857 |
1.0053 |
3.1896 |
| 1.7443 |
3.9465 |
| H6 |
2.0622 |
3.2063 |
1.0060 |
2.3947 |
1.7443 |
| 3.3577 |
| H7 |
1.9414 |
2.3866 |
3.0940 |
0.9781 |
3.9465 |
3.3577 |
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Maximum atom distance is 3.9465Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
126.624 |
|
O2 |
C1 |
O4 |
123.102 |
|
N3 |
C1 |
O4 |
110.274 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
118.921 |
|
C1 |
N3 |
H6 |
120.800 |
|
C1 |
O4 |
H7 |
108.902 |
|
H5 |
N3 |
H6 |
120.279 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.