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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
BLYP/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1373 |
0.0000 |
|
-0.0367 |
0.1323 |
0.0000 |
O2 |
-0.1994 |
1.3734 |
0.0000 |
|
-0.5596 |
1.2700 |
0.0000 |
N3 |
1.2139 |
-0.4981 |
0.0000 |
|
1.3029 |
-0.1552 |
0.0000 |
O4 |
-1.0419 |
-0.8191 |
0.0000 |
|
-0.7847 |
-1.0680 |
0.0000 |
H5 |
2.0589 |
0.0607 |
0.0000 |
|
1.9676 |
0.6093 |
0.0000 |
H6 |
1.2722 |
-1.5106 |
0.0000 |
|
1.6299 |
-1.1152 |
0.0000 |
H7 |
-1.8982 |
-0.3211 |
0.0000 |
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-1.7431 |
-0.8172 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
C1 |
|
1.2520 |
1.3702 |
1.4143 |
2.0603 |
2.0819 |
1.9528 |
O2 |
1.2520 |
| 2.3452 |
2.3488 |
2.6121 |
3.2378 |
2.3994 |
N3 |
1.3702 |
2.3452 |
| 2.2785 |
1.0131 |
1.0142 |
3.1171 |
O4 |
1.4143 |
2.3488 |
2.2785 |
| 3.2232 |
2.4151 |
0.9906 |
H5 |
2.0603 |
2.6121 |
1.0131 |
3.2232 |
| 1.7572 |
3.9755 |
H6 |
2.0819 |
3.2378 |
1.0142 |
2.4151 |
1.7572 |
| 3.3862 |
H7 |
1.9528 |
2.3994 |
3.1171 |
0.9906 |
3.9755 |
3.3862 |
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Maximum atom distance is 3.9755Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
N3 |
126.796 |
|
O2 |
C1 |
O4 |
123.389 |
N3 |
C1 |
O4 |
109.816 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
118.892 |
|
C1 |
N3 |
H6 |
120.926 |
C1 |
O4 |
H7 |
107.266 |
|
H5 |
N3 |
H6 |
120.182 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.