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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
B2PLYP=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2503 |
0.0000 |
|
0.2292 |
0.1005 |
0.0000 |
| O2 |
0.7170 |
1.1949 |
0.0000 |
|
0.8064 |
1.1365 |
0.0000 |
| N3 |
0.6013 |
-1.1669 |
0.0000 |
|
-1.3102 |
0.0821 |
0.0000 |
| O4 |
-1.3015 |
0.0797 |
0.0000 |
|
0.5956 |
-1.1600 |
0.0000 |
| H5 |
1.6233 |
-1.0846 |
0.0000 |
|
-1.6452 |
1.0511 |
0.0000 |
| H6 |
0.3005 |
-1.6937 |
0.8283 |
|
-1.6718 |
-0.4049 |
0.8283 |
| H7 |
-1.7572 |
0.9423 |
0.0000 |
|
1.5686 |
-1.2309 |
0.0000 |
| H8 |
0.3005 |
-1.6937 |
-0.8283 |
|
-1.6718 |
-0.4049 |
-0.8283 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1859 |
1.5395 |
1.3127 |
2.1017 |
2.1344 |
1.8886 |
2.1344 |
| O2 |
1.1859 |
| 2.3646 |
2.3061 |
2.4531 |
3.0337 |
2.4871 |
3.0337 |
| N3 |
1.5395 |
2.3646 |
| 2.2748 |
1.0253 |
1.0267 |
3.1641 |
1.0267 |
| O4 |
1.3127 |
2.3061 |
2.2748 |
| 3.1480 |
2.5293 |
0.9756 |
2.5293 |
| H5 |
2.1017 |
2.4531 |
1.0253 |
3.1480 |
| 1.6754 |
3.9416 |
1.6754 |
| H6 |
2.1344 |
3.0337 |
1.0267 |
2.5293 |
1.6754 |
| 3.4451 |
1.6567 |
| H7 |
1.8886 |
2.4871 |
3.1641 |
0.9756 |
3.9416 |
3.4451 |
| 3.4451 |
| H8 |
2.1344 |
3.0337 |
1.0267 |
2.5293 |
1.6754 |
1.6567 |
3.4451 |
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Maximum atom distance is 3.9416Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
119.808 |
|
O2 |
C1 |
O4 |
134.671 |
|
N3 |
C1 |
O4 |
105.521 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
108.388 |
|
C1 |
N3 |
H6 |
110.968 |
|
C1 |
N3 |
H8 |
110.968 |
|
C1 |
O4 |
H7 |
110.377 |
|
H5 |
N3 |
H6 |
109.466 |
|
H5 |
N3 |
H8 |
109.466 |
|
H6 |
N3 |
H8 |
107.568 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.