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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 C1
1910171554
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) INChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N
TPSSh/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0379 |
0.1260 |
-0.0009 |
|
0.0518 |
-0.1210 |
0.0020 |
O2 |
-0.4609 |
1.2612 |
0.0052 |
|
0.5996 |
-1.2014 |
0.0074 |
N3 |
1.2710 |
-0.2385 |
-0.0448 |
|
-1.2902 |
0.0944 |
0.0268 |
O4 |
-0.8396 |
-0.9788 |
0.0023 |
|
0.7243 |
1.0669 |
0.0038 |
H5 |
1.9504 |
0.4831 |
0.1183 |
|
-1.8820 |
-0.6996 |
-0.1416 |
H6 |
1.5289 |
-1.1930 |
0.1370 |
|
-1.6511 |
1.0132 |
-0.1634 |
H7 |
-1.7444 |
-0.6354 |
0.0040 |
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1.6619 |
0.8274 |
0.0157 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
C1 |
|
1.2114 |
1.3595 |
1.3650 |
2.0236 |
2.0527 |
1.8686 |
O2 |
1.2114 |
| 2.2915 |
2.2718 |
2.5362 |
3.1622 |
2.2901 |
N3 |
1.3595 |
2.2915 |
| 2.2372 |
1.0045 |
1.0053 |
3.0418 |
O4 |
1.3650 |
2.2718 |
2.2372 |
| 3.1519 |
2.3819 |
0.9677 |
H5 |
2.0236 |
2.5362 |
1.0045 |
3.1519 |
| 1.7284 |
3.8620 |
H6 |
2.0527 |
3.1622 |
1.0053 |
2.3819 |
1.7284 |
| 3.3230 |
H7 |
1.8686 |
2.2901 |
3.0418 |
0.9677 |
3.8620 |
3.3230 |
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Maximum atom distance is 3.8620Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
N3 |
125.988 |
|
O2 |
C1 |
O4 |
123.598 |
N3 |
C1 |
O4 |
110.395 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
116.956 |
|
C1 |
N3 |
H6 |
119.718 |
C1 |
O4 |
H7 |
105.181 |
|
H5 |
N3 |
H6 |
118.638 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.