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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
CCSD(T)=FULL/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0398 |
0.1261 |
-0.0007 |
|
-0.0502 |
0.1223 |
-0.0018 |
| O2 |
-0.4623 |
1.2599 |
0.0079 |
|
-0.5660 |
1.2169 |
-0.0039 |
| N3 |
1.2779 |
-0.2395 |
-0.0713 |
|
1.2943 |
-0.1319 |
-0.0511 |
| O4 |
-0.8375 |
-0.9784 |
0.0043 |
|
-0.7528 |
-1.0450 |
-0.0045 |
| H5 |
1.9277 |
0.4843 |
0.1884 |
|
1.8774 |
0.6443 |
0.2155 |
| H6 |
1.5077 |
-1.1764 |
0.2185 |
|
1.5972 |
-1.0456 |
0.2458 |
| H7 |
-1.7431 |
-0.6404 |
-0.0017 |
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-1.6833 |
-0.7839 |
-0.0255 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
| C1 |
|
1.2100 |
1.3693 |
1.3625 |
2.0088 |
2.0345 |
1.8678 |
| O2 |
1.2100 |
| 2.2984 |
2.2696 |
2.5192 |
3.1402 |
2.2917 |
| N3 |
1.3693 |
2.2984 |
| 2.2420 |
1.0068 |
1.0073 |
3.0483 |
| O4 |
1.3625 |
2.2696 |
2.2420 |
| 3.1337 |
2.3632 |
0.9667 |
| H5 |
2.0088 |
2.5192 |
1.0068 |
3.1337 |
| 1.7132 |
3.8440 |
| H6 |
2.0345 |
3.1402 |
1.0073 |
2.3632 |
1.7132 |
| 3.3020 |
| H7 |
1.8678 |
2.2917 |
3.0483 |
0.9667 |
3.8440 |
3.3020 |
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Maximum atom distance is 3.8440Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
125.912 |
|
O2 |
C1 |
O4 |
123.724 |
|
N3 |
C1 |
O4 |
110.314 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
114.581 |
|
C1 |
N3 |
H6 |
116.941 |
|
C1 |
O4 |
H7 |
105.367 |
|
H5 |
N3 |
H6 |
116.564 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.