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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3029 |
0.0000 |
|
0.2994 |
0.0460 |
0.0000 |
| O2 |
0.7733 |
1.2637 |
0.0000 |
|
1.1316 |
0.9563 |
0.0000 |
| N3 |
0.6013 |
-1.2394 |
0.0000 |
|
-1.3163 |
0.4062 |
0.0000 |
| O4 |
-1.3557 |
0.0670 |
0.0000 |
|
0.2721 |
-1.3298 |
0.0000 |
| H5 |
1.6617 |
-1.2248 |
0.0000 |
|
-1.4630 |
1.4564 |
0.0000 |
| H6 |
0.2796 |
-1.7796 |
0.8540 |
|
-1.8014 |
0.0061 |
0.8540 |
| H7 |
-1.7719 |
0.9963 |
0.0000 |
|
1.2539 |
-1.6000 |
0.0000 |
| H8 |
0.2796 |
-1.7796 |
-0.8540 |
|
-1.8014 |
0.0061 |
-0.8540 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2334 |
1.6553 |
1.3760 |
2.2572 |
2.2680 |
1.9027 |
2.2680 |
| O2 |
1.2334 |
| 2.5090 |
2.4423 |
2.6423 |
3.1991 |
2.5592 |
3.1991 |
| N3 |
1.6553 |
2.5090 |
| 2.3530 |
1.0605 |
1.0605 |
3.2604 |
1.0605 |
| O4 |
1.3760 |
2.4423 |
2.3530 |
| 3.2823 |
2.6102 |
1.0183 |
2.6102 |
| H5 |
2.2572 |
2.6423 |
1.0605 |
3.2823 |
| 1.7167 |
4.0894 |
1.7167 |
| H6 |
2.2680 |
3.1991 |
1.0605 |
2.6102 |
1.7167 |
| 3.5558 |
1.7079 |
| H7 |
1.9027 |
2.5592 |
3.2604 |
1.0183 |
4.0894 |
3.5558 |
| 3.5558 |
| H8 |
2.2680 |
3.1991 |
1.0605 |
2.6102 |
1.7167 |
1.7079 |
3.5558 |
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Maximum atom distance is 4.0894Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
119.869 |
|
O2 |
C1 |
O4 |
138.699 |
|
N3 |
C1 |
O4 |
101.433 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
110.515 |
|
C1 |
N3 |
H6 |
111.371 |
|
C1 |
N3 |
H8 |
111.371 |
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C1 |
O4 |
H7 |
104.256 |
|
H5 |
N3 |
H6 |
108.080 |
|
H5 |
N3 |
H8 |
108.080 |
|
H6 |
N3 |
H8 |
107.272 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.