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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
MP2/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2467 |
0.0000 |
|
0.2275 |
-0.0955 |
0.0000 |
| O2 |
0.7020 |
1.1987 |
0.0000 |
|
1.3770 |
0.1831 |
0.0000 |
| N3 |
0.6112 |
-1.1528 |
0.0000 |
|
-0.8262 |
1.0098 |
0.0000 |
| O4 |
-1.2991 |
0.0616 |
0.0000 |
|
-0.4462 |
-1.2217 |
0.0000 |
| H5 |
1.6307 |
-1.0598 |
0.0000 |
|
-0.3458 |
1.9138 |
0.0000 |
| H6 |
0.3126 |
-1.6787 |
0.8277 |
|
-1.4268 |
0.9382 |
0.8277 |
| H7 |
-1.7565 |
0.9235 |
0.0000 |
|
0.1714 |
-1.9771 |
0.0000 |
| H8 |
0.3126 |
-1.6787 |
-0.8277 |
|
-1.4268 |
0.9382 |
-0.8277 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1828 |
1.5271 |
1.3123 |
2.0895 |
2.1190 |
1.8824 |
2.1190 |
| O2 |
1.1828 |
| 2.3533 |
2.3016 |
2.4421 |
3.0194 |
2.4738 |
3.0194 |
| N3 |
1.5271 |
2.3533 |
| 2.2636 |
1.0237 |
1.0251 |
3.1491 |
1.0251 |
| O4 |
1.3123 |
2.3016 |
2.2636 |
| 3.1371 |
2.5123 |
0.9757 |
2.5123 |
| H5 |
2.0895 |
2.4421 |
1.0237 |
3.1371 |
| 1.6749 |
3.9251 |
1.6749 |
| H6 |
2.1190 |
3.0194 |
1.0251 |
2.5123 |
1.6749 |
| 3.4261 |
1.6553 |
| H7 |
1.8824 |
2.4738 |
3.1491 |
0.9757 |
3.9251 |
3.4261 |
| 3.4261 |
| H8 |
2.1190 |
3.0194 |
1.0251 |
2.5123 |
1.6749 |
1.6553 |
3.4261 |
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Maximum atom distance is 3.9251Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
120.007 |
|
O2 |
C1 |
O4 |
134.510 |
|
N3 |
C1 |
O4 |
105.483 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
108.383 |
|
C1 |
N3 |
H6 |
110.708 |
|
C1 |
N3 |
H8 |
110.708 |
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C1 |
O4 |
H7 |
109.844 |
|
H5 |
N3 |
H6 |
109.674 |
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H5 |
N3 |
H8 |
109.674 |
|
H6 |
N3 |
H8 |
107.686 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.