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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
B1B95/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2515 |
0.0000 |
|
0.2258 |
-0.1108 |
0.0000 |
| O2 |
0.7004 |
1.1883 |
0.0000 |
|
1.3753 |
0.1052 |
0.0000 |
| N3 |
0.6043 |
-1.1554 |
0.0000 |
|
-0.7709 |
1.0516 |
0.0000 |
| O4 |
-1.2879 |
0.0748 |
0.0000 |
|
-0.5003 |
-1.1891 |
0.0000 |
| H5 |
1.6222 |
-1.0779 |
0.0000 |
|
-0.2529 |
1.9312 |
0.0000 |
| H6 |
0.3071 |
-1.6832 |
0.8240 |
|
-1.3757 |
1.0173 |
0.8240 |
| H7 |
-1.7662 |
0.9182 |
0.0000 |
|
0.0460 |
-1.9901 |
0.0000 |
| H8 |
0.3071 |
-1.6832 |
-0.8240 |
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-1.3757 |
1.0173 |
-0.8240 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1697 |
1.5312 |
1.3000 |
2.0973 |
2.1252 |
1.8879 |
2.1252 |
| O2 |
1.1697 |
| 2.3456 |
2.2789 |
2.4465 |
3.0131 |
2.4814 |
3.0131 |
| N3 |
1.5312 |
2.3456 |
| 2.2570 |
1.0208 |
1.0227 |
3.1495 |
1.0227 |
| O4 |
1.3000 |
2.2789 |
2.2570 |
| 3.1301 |
2.5127 |
0.9696 |
2.5127 |
| H5 |
2.0973 |
2.4465 |
1.0208 |
3.1301 |
| 1.6658 |
3.9327 |
1.6658 |
| H6 |
2.1252 |
3.0131 |
1.0227 |
2.5127 |
1.6658 |
| 3.4271 |
1.6480 |
| H7 |
1.8879 |
2.4814 |
3.1495 |
0.9696 |
3.9327 |
3.4271 |
| 3.4271 |
| H8 |
2.1252 |
3.0131 |
1.0227 |
2.5127 |
1.6658 |
1.6480 |
3.4271 |
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Maximum atom distance is 3.9327Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
119.971 |
|
O2 |
C1 |
O4 |
134.595 |
|
N3 |
C1 |
O4 |
105.434 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
108.892 |
|
C1 |
N3 |
H6 |
111.069 |
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C1 |
N3 |
H8 |
111.069 |
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C1 |
O4 |
H7 |
111.749 |
|
H5 |
N3 |
H6 |
109.206 |
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H5 |
N3 |
H8 |
109.206 |
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H6 |
N3 |
H8 |
107.358 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.