|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2COOH (Carbamic acid)
1A' CS
1910171554
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) INChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N
CID/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1412 |
0.0000 |
|
-0.0574 |
0.1290 |
0.0000 |
| O2 |
-0.1993 |
1.3484 |
0.0000 |
|
-0.7304 |
1.1508 |
0.0000 |
| N3 |
1.1962 |
-0.4982 |
0.0000 |
|
1.2954 |
0.0313 |
0.0000 |
| O4 |
-1.0223 |
-0.7965 |
0.0000 |
|
-0.6100 |
-1.1434 |
0.0000 |
| H5 |
2.0423 |
0.0420 |
0.0000 |
|
1.8488 |
0.8688 |
0.0000 |
| H6 |
1.2337 |
-1.5015 |
0.0000 |
|
1.7376 |
-0.8701 |
0.0000 |
| H7 |
-1.8770 |
-0.3148 |
0.0000 |
|
-1.5868 |
-1.0508 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2235 |
1.3563 |
1.3872 |
2.0447 |
2.0544 |
1.9315 |
| O2 |
1.2235 |
| 2.3146 |
2.2974 |
2.5945 |
3.1899 |
2.3623 |
| N3 |
1.3563 |
2.3146 |
| 2.2384 |
1.0038 |
1.0040 |
3.0786 |
| O4 |
1.3872 |
2.2974 |
2.2384 |
| 3.1772 |
2.3635 |
0.9811 |
| H5 |
2.0447 |
2.5945 |
1.0038 |
3.1772 |
| 1.7425 |
3.9355 |
| H6 |
2.0544 |
3.1899 |
1.0040 |
2.3635 |
1.7425 |
| 3.3293 |
| H7 |
1.9315 |
2.3623 |
3.0786 |
0.9811 |
3.9355 |
3.3293 |
|
Maximum atom distance is 3.9355Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
127.499 |
|
O2 |
C1 |
O4 |
123.156 |
|
N3 |
C1 |
O4 |
109.345 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.321 |
|
C1 |
N3 |
H6 |
120.263 |
|
C1 |
O4 |
H7 |
108.061 |
|
H5 |
N3 |
H6 |
120.416 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.