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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HCONHCH3 (N-methylformamide)
1A' C1 cis
1910171554
InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4) INChIKey=ATHHXGZTWNVVOU-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8665 |
0.4335 |
0.0042 |
|
-0.8927 |
0.3766 |
0.0108 |
| O2 |
1.3733 |
-0.6723 |
-0.0002 |
|
-1.3270 |
-0.7596 |
-0.0069 |
| N3 |
-0.4691 |
0.6578 |
-0.0198 |
|
0.4256 |
0.6869 |
-0.0121 |
| C4 |
-1.4245 |
-0.4388 |
0.0046 |
|
1.4498 |
-0.3459 |
-0.0029 |
| H5 |
1.4561 |
1.3689 |
0.0176 |
|
-1.5414 |
1.2717 |
0.0368 |
| H6 |
-0.7990 |
1.6055 |
0.0563 |
|
0.6937 |
1.6529 |
0.0755 |
| H7 |
-2.4205 |
-0.0503 |
-0.2149 |
|
2.4183 |
0.1089 |
-0.2188 |
| H8 |
-1.1510 |
-1.1793 |
-0.7504 |
|
1.2231 |
-1.0930 |
-0.7668 |
| H9 |
-1.4401 |
-0.9391 |
0.9789 |
|
1.4998 |
-0.8563 |
0.9650 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2165 |
1.3545 |
2.4514 |
1.1058 |
2.0371 |
3.3297 |
2.6909 |
2.8556 |
| O2 |
1.2165 |
| 2.2725 |
2.8075 |
2.0430 |
3.1481 |
3.8505 |
2.6817 |
2.9908 |
| N3 |
1.3545 |
2.2725 |
|
1.4546 |
2.0527 |
1.0063 |
2.0850 |
2.0913 |
2.1190 |
| C4 |
2.4514 |
2.8075 |
1.4546 |
| 3.4009 |
2.1385 |
1.0915 |
1.0923 |
1.0954 |
| H5 |
1.1058 |
2.0430 |
2.0527 |
3.4009 |
| 2.2678 |
4.1348 |
3.7256 |
3.8261 |
| H6 |
2.0371 |
3.1481 |
1.0063 |
2.1385 |
2.2678 |
| 2.3334 |
2.9206 |
2.7816 |
| H7 |
3.3297 |
3.8505 |
2.0850 |
1.0915 |
4.1348 |
2.3334 |
| 1.7814 |
1.7823 |
| H8 |
2.6909 |
2.6817 |
2.0913 |
1.0923 |
3.7256 |
2.9206 |
1.7814 |
| 1.7697 |
| H9 |
2.8556 |
2.9908 |
2.1190 |
1.0954 |
3.8261 |
2.7816 |
1.7823 |
1.7697 |
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Maximum atom distance is 4.1348Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.500 |
|
O2 |
C1 |
N3 |
124.140 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.539 |
|
O2 |
C1 |
H5 |
123.155 |
|
N3 |
C1 |
H5 |
112.702 |
|
N3 |
C4 |
H7 |
109.124 |
|
N3 |
C4 |
H8 |
109.577 |
|
N3 |
C4 |
H9 |
111.626 |
|
C4 |
N3 |
H6 |
119.567 |
|
H7 |
C4 |
H8 |
109.322 |
|
H7 |
C4 |
H9 |
109.174 |
|
H8 |
C4 |
H9 |
107.985 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.