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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
MP2/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0403 |
0.1267 |
-0.0006 |
|
-0.0777 |
-0.1079 |
-0.0007 |
| O2 |
-0.4783 |
1.2686 |
0.0056 |
|
-0.8484 |
-1.0574 |
0.0055 |
| N3 |
1.2799 |
-0.2284 |
-0.0476 |
|
1.2876 |
-0.1803 |
-0.0476 |
| O4 |
-0.8303 |
-0.9961 |
0.0021 |
|
-0.4800 |
1.2047 |
0.0021 |
| H5 |
1.9528 |
0.5050 |
0.1238 |
|
1.6996 |
-1.0863 |
0.1239 |
| H6 |
1.5398 |
-1.1849 |
0.1477 |
|
1.8316 |
0.6483 |
0.1478 |
| H7 |
-1.7417 |
-0.6613 |
0.0045 |
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-1.4503 |
1.1694 |
0.0045 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2230 |
1.3679 |
1.3729 |
2.0325 |
2.0589 |
1.8751 |
| O2 |
1.2230 |
| 2.3097 |
2.2919 |
2.5509 |
3.1800 |
2.3067 |
| N3 |
1.3679 |
2.3097 |
| 2.2461 |
1.0100 |
1.0102 |
3.0529 |
| O4 |
1.3729 |
2.2919 |
2.2461 |
| 3.1645 |
2.3821 |
0.9709 |
| H5 |
2.0325 |
2.5509 |
1.0100 |
3.1645 |
| 1.7398 |
3.8761 |
| H6 |
2.0589 |
3.1800 |
1.0102 |
2.3821 |
1.7398 |
| 3.3261 |
| H7 |
1.8751 |
2.3067 |
3.0529 |
0.9709 |
3.8761 |
3.3261 |
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Maximum atom distance is 3.8761Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
126.026 |
|
O2 |
C1 |
O4 |
123.885 |
|
N3 |
C1 |
O4 |
110.067 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.661 |
|
C1 |
N3 |
H6 |
119.173 |
|
C1 |
O4 |
H7 |
104.960 |
|
H5 |
N3 |
H6 |
118.900 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.