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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1487 |
0.0000 |
|
0.0516 |
-0.1395 |
0.0000 |
| O2 |
-0.2093 |
1.3729 |
0.0000 |
|
0.6724 |
-1.2151 |
0.0000 |
| N3 |
1.2114 |
-0.4969 |
0.0000 |
|
-1.3086 |
0.0460 |
0.0000 |
| O4 |
-1.0299 |
-0.8291 |
0.0000 |
|
0.6785 |
1.1348 |
0.0000 |
| H5 |
2.0671 |
0.0540 |
0.0000 |
|
-1.9201 |
-0.7675 |
0.0000 |
| H6 |
1.2542 |
-1.5151 |
0.0000 |
|
-1.7017 |
0.9861 |
0.0000 |
| H7 |
-1.8880 |
-0.3028 |
0.0000 |
|
1.6658 |
0.9388 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2420 |
1.3727 |
1.4201 |
2.0692 |
2.0835 |
1.9412 |
| O2 |
1.2420 |
| 2.3483 |
2.3499 |
2.6308 |
3.2376 |
2.3720 |
| N3 |
1.3727 |
2.3483 |
| 2.2658 |
1.0177 |
1.0190 |
3.1055 |
| O4 |
1.4201 |
2.3499 |
2.2658 |
| 3.2204 |
2.3848 |
1.0066 |
| H5 |
2.0692 |
2.6308 |
1.0177 |
3.2204 |
| 1.7671 |
3.9711 |
| H6 |
2.0835 |
3.2376 |
1.0190 |
2.3848 |
1.7671 |
| 3.3679 |
| H7 |
1.9412 |
2.3720 |
3.1055 |
1.0066 |
3.9711 |
3.3679 |
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Maximum atom distance is 3.9711Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
127.755 |
|
O2 |
C1 |
O4 |
123.812 |
|
N3 |
C1 |
O4 |
108.432 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
119.169 |
|
C1 |
N3 |
H6 |
120.459 |
|
C1 |
O4 |
H7 |
104.969 |
|
H5 |
N3 |
H6 |
120.372 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.