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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
CCSD=FULL/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0402 |
0.1226 |
-0.0017 |
|
0.0514 |
-0.1183 |
0.0026 |
| O2 |
-0.4637 |
1.2476 |
0.0058 |
|
0.5771 |
-1.1994 |
0.0045 |
| N3 |
1.2648 |
-0.2312 |
-0.0463 |
|
-1.2812 |
0.1135 |
0.0317 |
| O4 |
-0.8280 |
-0.9709 |
0.0028 |
|
0.7348 |
1.0432 |
0.0021 |
| H5 |
1.9328 |
0.4921 |
0.1214 |
|
-1.8776 |
-0.6690 |
-0.1402 |
| H6 |
1.5201 |
-1.1786 |
0.1429 |
|
-1.6208 |
1.0325 |
-0.1643 |
| H7 |
-1.7306 |
-0.6440 |
0.0014 |
|
1.6636 |
0.8012 |
0.0146 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2021 |
1.3529 |
1.3477 |
2.0111 |
2.0368 |
1.8561 |
| O2 |
1.2021 |
| 2.2754 |
2.2481 |
2.5155 |
3.1370 |
2.2766 |
| N3 |
1.3529 |
2.2754 |
| 2.2202 |
0.9988 |
0.9993 |
3.0240 |
| O4 |
1.3477 |
2.2481 |
2.2202 |
| 3.1267 |
2.3615 |
0.9599 |
| H5 |
2.0111 |
2.5155 |
0.9988 |
3.1267 |
| 1.7210 |
3.8374 |
| H6 |
2.0368 |
3.1370 |
0.9993 |
2.3615 |
1.7210 |
| 3.2974 |
| H7 |
1.8561 |
2.2766 |
3.0240 |
0.9599 |
3.8374 |
3.2974 |
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Maximum atom distance is 3.8374Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.788 |
|
O2 |
C1 |
O4 |
123.597 |
|
N3 |
C1 |
O4 |
110.598 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.759 |
|
C1 |
N3 |
H6 |
119.221 |
|
C1 |
O4 |
H7 |
105.864 |
|
H5 |
N3 |
H6 |
118.937 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.