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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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Geometry for NH2COOH (Carbamic acid)
1A' CS
1910171554
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) INChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1429 |
0.0000 |
|
0.0556 |
-0.1316 |
0.0000 |
| O2 |
-0.1987 |
1.3564 |
0.0000 |
|
0.7110 |
-1.1720 |
0.0000 |
| N3 |
1.1974 |
-0.5003 |
0.0000 |
|
-1.2977 |
-0.0053 |
0.0000 |
| O4 |
-1.0245 |
-0.8049 |
0.0000 |
|
0.6304 |
1.1402 |
0.0000 |
| H5 |
2.0485 |
0.0431 |
0.0000 |
|
-1.8701 |
-0.8370 |
0.0000 |
| H6 |
1.2351 |
-1.5101 |
0.0000 |
|
-1.7255 |
0.9103 |
0.0000 |
| H7 |
-1.8795 |
-0.3003 |
0.0000 |
|
1.6144 |
1.0082 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2297 |
1.3592 |
1.3956 |
2.0509 |
2.0635 |
1.9310 |
| O2 |
1.2297 |
| 2.3230 |
2.3136 |
2.6028 |
3.2051 |
2.3600 |
| N3 |
1.3592 |
2.3230 |
| 2.2427 |
1.0097 |
1.0106 |
3.0834 |
| O4 |
1.3956 |
2.3136 |
2.2427 |
| 3.1878 |
2.3671 |
0.9927 |
| H5 |
2.0509 |
2.6028 |
1.0097 |
3.1878 |
| 1.7533 |
3.9429 |
| H6 |
2.0635 |
3.2051 |
1.0106 |
2.3671 |
1.7533 |
| 3.3413 |
| H7 |
1.9310 |
2.3600 |
3.0834 |
0.9927 |
3.9429 |
3.3413 |
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Maximum atom distance is 3.9429Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
127.541 |
|
O2 |
C1 |
O4 |
123.469 |
|
N3 |
C1 |
O4 |
108.990 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.203 |
|
C1 |
N3 |
H6 |
120.376 |
|
C1 |
O4 |
H7 |
106.684 |
|
H5 |
N3 |
H6 |
120.421 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.