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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
QCISD(T)=FULL/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2508 |
0.0000 |
|
0.2306 |
0.0986 |
0.0000 |
| O2 |
0.7026 |
1.2075 |
0.0000 |
|
0.8339 |
1.1208 |
0.0000 |
| N3 |
0.6150 |
-1.1589 |
0.0000 |
|
-1.3074 |
0.1097 |
0.0000 |
| O4 |
-1.3059 |
0.0599 |
0.0000 |
|
0.5686 |
-1.1772 |
0.0000 |
| H5 |
1.6441 |
-1.0765 |
0.0000 |
|
-1.6362 |
1.0884 |
0.0000 |
| H6 |
0.3148 |
-1.6929 |
0.8329 |
|
-1.6803 |
-0.3762 |
0.8329 |
| H7 |
-1.7521 |
0.9311 |
0.0000 |
|
1.5450 |
-1.2449 |
0.0000 |
| H8 |
0.3148 |
-1.6929 |
-0.8329 |
|
-1.6803 |
-0.3762 |
-0.8329 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1870 |
1.5380 |
1.3198 |
2.1130 |
2.1379 |
1.8796 |
2.1379 |
| O2 |
1.1870 |
| 2.3680 |
2.3133 |
2.4704 |
3.0424 |
2.4703 |
3.0424 |
| N3 |
1.5380 |
2.3680 |
| 2.2749 |
1.0324 |
1.0339 |
3.1577 |
1.0339 |
| O4 |
1.3198 |
2.3133 |
2.2749 |
| 3.1613 |
2.5284 |
0.9788 |
2.5284 |
| H5 |
2.1130 |
2.4704 |
1.0324 |
3.1613 |
| 1.6855 |
3.9452 |
1.6855 |
| H6 |
2.1379 |
3.0424 |
1.0339 |
2.5284 |
1.6855 |
| 3.4425 |
1.6658 |
| H7 |
1.8796 |
2.4703 |
3.1577 |
0.9788 |
3.9452 |
3.4425 |
| 3.4425 |
| H8 |
2.1379 |
3.0424 |
1.0339 |
2.5284 |
1.6855 |
1.6658 |
3.4425 |
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Maximum atom distance is 3.9452Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
120.135 |
|
O2 |
C1 |
O4 |
134.613 |
|
N3 |
C1 |
O4 |
105.251 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
108.989 |
|
C1 |
N3 |
H6 |
110.934 |
|
C1 |
N3 |
H8 |
110.934 |
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C1 |
O4 |
H7 |
108.805 |
|
H5 |
N3 |
H6 |
109.309 |
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H5 |
N3 |
H8 |
109.309 |
|
H6 |
N3 |
H8 |
107.332 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.