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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0399 |
0.1215 |
-0.0022 |
|
-0.0502 |
0.1176 |
-0.0029 |
| O2 |
-0.4711 |
1.2474 |
0.0061 |
|
-0.5770 |
1.2021 |
-0.0020 |
| N3 |
1.2679 |
-0.2264 |
-0.0472 |
|
1.2832 |
-0.1163 |
-0.0339 |
| O4 |
-0.8251 |
-0.9749 |
0.0023 |
|
-0.7379 |
-1.0425 |
-0.0033 |
| H5 |
1.9351 |
0.5013 |
0.1225 |
|
1.8833 |
0.6667 |
0.1405 |
| H6 |
1.5327 |
-1.1727 |
0.1490 |
|
1.6266 |
-1.0357 |
0.1675 |
| H7 |
-1.7342 |
-0.6524 |
0.0048 |
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-1.6714 |
-0.7996 |
-0.0107 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2057 |
1.3541 |
1.3486 |
2.0151 |
2.0422 |
1.8626 |
| O2 |
1.2057 |
| 2.2802 |
2.2504 |
2.5218 |
3.1452 |
2.2814 |
| N3 |
1.3541 |
2.2802 |
| 2.2234 |
1.0017 |
1.0020 |
3.0326 |
| O4 |
1.3486 |
2.2504 |
2.2234 |
| 3.1325 |
2.3707 |
0.9646 |
| H5 |
2.0151 |
2.5218 |
1.0017 |
3.1325 |
| 1.7218 |
3.8482 |
| H6 |
2.0422 |
3.1452 |
1.0020 |
2.3707 |
1.7218 |
| 3.3112 |
| H7 |
1.8626 |
2.2814 |
3.0326 |
0.9646 |
3.8482 |
3.3112 |
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Maximum atom distance is 3.8482Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.839 |
|
O2 |
C1 |
O4 |
123.436 |
|
N3 |
C1 |
O4 |
110.709 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.805 |
|
C1 |
N3 |
H6 |
119.427 |
|
C1 |
O4 |
H7 |
106.075 |
|
H5 |
N3 |
H6 |
118.484 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.