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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
M06-2X/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2525 |
0.0000 |
|
0.2244 |
-0.1158 |
0.0000 |
| O2 |
0.6970 |
1.1900 |
0.0000 |
|
1.3771 |
0.0737 |
0.0000 |
| N3 |
0.6099 |
-1.1551 |
0.0000 |
|
-0.7468 |
1.0717 |
0.0000 |
| O4 |
-1.2902 |
0.0722 |
0.0000 |
|
-0.5275 |
-1.1797 |
0.0000 |
| H5 |
1.6316 |
-1.0751 |
0.0000 |
|
-0.2073 |
1.9430 |
0.0000 |
| H6 |
0.3096 |
-1.6836 |
0.8273 |
|
-1.3542 |
1.0472 |
0.8273 |
| H7 |
-1.7744 |
0.9156 |
0.0000 |
|
0.0001 |
-1.9967 |
0.0000 |
| H8 |
0.3096 |
-1.6836 |
-0.8273 |
|
-1.3542 |
1.0472 |
-0.8273 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1681 |
1.5341 |
1.3027 |
2.1036 |
2.1281 |
1.8942 |
2.1281 |
| O2 |
1.1681 |
| 2.3467 |
2.2800 |
2.4504 |
3.0153 |
2.4865 |
3.0153 |
| N3 |
1.5341 |
2.3467 |
| 2.2620 |
1.0248 |
1.0266 |
3.1580 |
1.0266 |
| O4 |
1.3027 |
2.2800 |
2.2620 |
| 3.1390 |
2.5153 |
0.9725 |
2.5153 |
| H5 |
2.1036 |
2.4504 |
1.0248 |
3.1390 |
| 1.6740 |
3.9451 |
1.6740 |
| H6 |
2.1281 |
3.0153 |
1.0266 |
2.5153 |
1.6740 |
| 3.4327 |
1.6547 |
| H7 |
1.8942 |
2.4865 |
3.1580 |
0.9725 |
3.9451 |
3.4327 |
| 3.4327 |
| H8 |
2.1281 |
3.0153 |
1.0266 |
2.5153 |
1.6740 |
1.6547 |
3.4327 |
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Maximum atom distance is 3.9451Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
119.943 |
|
O2 |
C1 |
O4 |
134.587 |
|
N3 |
C1 |
O4 |
105.469 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
108.952 |
|
C1 |
N3 |
H6 |
110.860 |
|
C1 |
N3 |
H8 |
110.860 |
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C1 |
O4 |
H7 |
111.901 |
|
H5 |
N3 |
H6 |
109.374 |
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H5 |
N3 |
H8 |
109.374 |
|
H6 |
N3 |
H8 |
107.392 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.