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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 (protonated Carbamic acid)
1A' CS
1910171554
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p+1 INChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-O
HSEh1PBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2626 |
0.0000 |
|
0.2494 |
0.0820 |
0.0000 |
| O2 |
0.6764 |
1.2467 |
0.0000 |
|
0.9731 |
1.0319 |
0.0000 |
| N3 |
0.6452 |
-1.1586 |
0.0000 |
|
-1.3022 |
0.2511 |
0.0000 |
| O4 |
-1.3007 |
0.0190 |
0.0000 |
|
0.4243 |
-1.2297 |
0.0000 |
| H5 |
1.6751 |
-1.0566 |
0.0000 |
|
-1.5269 |
1.2613 |
0.0000 |
| H6 |
0.3379 |
-1.6847 |
0.8396 |
|
-1.7059 |
-0.2052 |
0.8396 |
| H7 |
-1.8729 |
0.8347 |
0.0000 |
|
1.3779 |
-1.5184 |
0.0000 |
| H8 |
0.3379 |
-1.6847 |
-0.8396 |
|
-1.7059 |
-0.2052 |
-0.8396 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1942 |
1.5608 |
1.3233 |
2.1322 |
2.1473 |
1.9583 |
2.1473 |
| O2 |
1.1942 |
| 2.4055 |
2.3273 |
2.5105 |
3.0680 |
2.5823 |
3.0680 |
| N3 |
1.5608 |
2.4055 |
| 2.2746 |
1.0349 |
1.0374 |
3.2116 |
1.0374 |
| O4 |
1.3233 |
2.3273 |
2.2746 |
| 3.1643 |
2.5085 |
0.9963 |
2.5085 |
| H5 |
2.1322 |
2.5105 |
1.0349 |
3.1643 |
| 1.6992 |
4.0206 |
1.6992 |
| H6 |
2.1473 |
3.0680 |
1.0374 |
2.5085 |
1.6992 |
| 3.4554 |
1.6791 |
| H7 |
1.9583 |
2.5823 |
3.2116 |
0.9963 |
4.0206 |
3.4554 |
| 3.4554 |
| H8 |
2.1473 |
3.0680 |
1.0374 |
2.5085 |
1.6992 |
1.6791 |
3.4554 |
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Maximum atom distance is 4.0206Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
121.081 |
|
O2 |
C1 |
O4 |
135.104 |
|
N3 |
C1 |
O4 |
103.815 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
108.764 |
|
C1 |
N3 |
H6 |
109.835 |
|
C1 |
N3 |
H8 |
109.835 |
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C1 |
O4 |
H7 |
114.442 |
|
H5 |
N3 |
H6 |
110.170 |
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H5 |
N3 |
H8 |
110.170 |
|
H6 |
N3 |
H8 |
108.062 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.