|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
BLYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2684 |
0.0000 |
|
0.2487 |
-0.1010 |
0.0000 |
| O2 |
0.7271 |
1.2040 |
0.0000 |
|
1.3891 |
0.2207 |
0.0000 |
| N3 |
0.6048 |
-1.2005 |
0.0000 |
|
-0.8848 |
1.0120 |
0.0000 |
| O4 |
-1.3125 |
0.0966 |
0.0000 |
|
-0.4043 |
-1.2524 |
0.0000 |
| H5 |
1.6343 |
-1.1261 |
0.0000 |
|
-0.4285 |
1.9379 |
0.0000 |
| H6 |
0.2971 |
-1.7257 |
0.8358 |
|
-1.4871 |
0.9245 |
0.8358 |
| H7 |
-1.7785 |
0.9661 |
0.0000 |
|
0.2261 |
-2.0113 |
0.0000 |
| H8 |
0.2971 |
-1.7257 |
-0.8358 |
|
-1.4871 |
0.9245 |
-0.8358 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1849 |
1.5885 |
1.3237 |
2.1484 |
2.1825 |
1.9104 |
2.1825 |
| O2 |
1.1849 |
| 2.4076 |
2.3208 |
2.5005 |
3.0767 |
2.5168 |
3.0767 |
| N3 |
1.5885 |
2.4076 |
| 2.3148 |
1.0322 |
1.0339 |
3.2209 |
1.0339 |
| O4 |
1.3237 |
2.3208 |
2.3148 |
| 3.1904 |
2.5710 |
0.9865 |
2.5710 |
| H5 |
2.1484 |
2.5005 |
1.0322 |
3.1904 |
| 1.6870 |
4.0030 |
1.6870 |
| H6 |
2.1825 |
3.0767 |
1.0339 |
2.5710 |
1.6870 |
| 3.5004 |
1.6716 |
| H7 |
1.9104 |
2.5168 |
3.2209 |
0.9865 |
4.0030 |
3.5004 |
| 3.5004 |
| H8 |
2.1825 |
3.0767 |
1.0339 |
2.5710 |
1.6870 |
1.6716 |
3.5004 |
|
Maximum atom distance is 4.0030Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
119.770 |
|
O2 |
C1 |
O4 |
135.310 |
|
N3 |
C1 |
O4 |
104.919 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
108.245 |
|
C1 |
N3 |
H6 |
110.880 |
|
C1 |
N3 |
H8 |
110.880 |
|
C1 |
O4 |
H7 |
110.725 |
|
H5 |
N3 |
H6 |
109.474 |
|
H5 |
N3 |
H8 |
109.474 |
|
H6 |
N3 |
H8 |
107.874 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.