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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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2585 |
0.0000 |
|
0.2399 |
-0.0963 |
0.0000 |
| O2 |
0.7268 |
1.1938 |
0.0000 |
|
1.3786 |
0.2297 |
0.0000 |
| N3 |
0.5979 |
-1.1842 |
0.0000 |
|
-0.8762 |
0.9960 |
0.0000 |
| O4 |
-1.3068 |
0.0927 |
0.0000 |
|
-0.4008 |
-1.2473 |
0.0000 |
| H5 |
1.6252 |
-1.1021 |
0.0000 |
|
-0.4173 |
1.9188 |
0.0000 |
| H6 |
0.2925 |
-1.7102 |
0.8342 |
|
-1.4781 |
0.9086 |
0.8342 |
| H7 |
-1.7550 |
0.9683 |
0.0000 |
|
0.2448 |
-1.9894 |
0.0000 |
| H8 |
0.2925 |
-1.7102 |
-0.8342 |
|
-1.4781 |
0.9086 |
-0.8342 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1845 |
1.5617 |
1.3173 |
2.1196 |
2.1580 |
1.8931 |
2.1580 |
| O2 |
1.1845 |
| 2.3815 |
2.3126 |
2.4655 |
3.0525 |
2.4920 |
3.0525 |
| N3 |
1.5617 |
2.3815 |
| 2.2931 |
1.0307 |
1.0323 |
3.1889 |
1.0323 |
| O4 |
1.3173 |
2.3126 |
2.2931 |
| 3.1662 |
2.5503 |
0.9836 |
2.5503 |
| H5 |
2.1196 |
2.4655 |
1.0307 |
3.1662 |
| 1.6857 |
3.9639 |
1.6857 |
| H6 |
2.1580 |
3.0525 |
1.0323 |
2.5503 |
1.6857 |
| 3.4731 |
1.6684 |
| H7 |
1.8931 |
2.4920 |
3.1889 |
0.9836 |
3.9639 |
3.4731 |
| 3.4731 |
| H8 |
2.1580 |
3.0525 |
1.0323 |
2.5503 |
1.6857 |
1.6684 |
3.4731 |
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Maximum atom distance is 3.9639Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
119.642 |
|
O2 |
C1 |
O4 |
135.078 |
|
N3 |
C1 |
O4 |
105.280 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
107.943 |
|
C1 |
N3 |
H6 |
110.943 |
|
C1 |
N3 |
H8 |
110.943 |
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C1 |
O4 |
H7 |
109.878 |
|
H5 |
N3 |
H6 |
109.595 |
|
H5 |
N3 |
H8 |
109.595 |
|
H6 |
N3 |
H8 |
107.814 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.