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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
CCD/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8631 |
0.4314 |
-0.0002 |
|
-0.8892 |
0.3747 |
0.0025 |
| O2 |
1.3671 |
-0.6697 |
-0.0000 |
|
-1.3210 |
-0.7566 |
-0.0026 |
| N3 |
-0.4685 |
0.6576 |
0.0010 |
|
0.4251 |
0.6865 |
0.0041 |
| C4 |
-1.4179 |
-0.4393 |
-0.0002 |
|
1.4433 |
-0.3468 |
-0.0033 |
| H5 |
1.4564 |
1.3571 |
-0.0007 |
|
-1.5410 |
1.2602 |
0.0070 |
| H6 |
-0.7935 |
1.6045 |
-0.0031 |
|
0.6882 |
1.6524 |
0.0045 |
| H7 |
-2.4257 |
-0.0318 |
0.0078 |
|
2.4227 |
0.1249 |
0.0063 |
| H8 |
-1.2882 |
-1.0594 |
-0.8866 |
|
1.3532 |
-0.9695 |
-0.8927 |
| H9 |
-1.2778 |
-1.0682 |
0.8781 |
|
1.3449 |
-0.9879 |
0.8719 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2110 |
1.3507 |
2.4415 |
1.0995 |
2.0300 |
3.3213 |
2.7634 |
2.7575 |
| O2 |
1.2110 |
| 2.2653 |
2.7945 |
2.0288 |
3.1370 |
3.8462 |
2.8264 |
2.8152 |
| N3 |
1.3507 |
2.2653 |
|
1.4507 |
2.0481 |
1.0011 |
2.0751 |
2.0995 |
2.0982 |
| C4 |
2.4415 |
2.7945 |
1.4507 |
| 3.3895 |
2.1371 |
1.0872 |
1.0894 |
1.0893 |
| H5 |
1.0995 |
2.0288 |
2.0481 |
3.3895 |
| 2.2635 |
4.1232 |
3.7626 |
3.7591 |
| H6 |
2.0300 |
3.1370 |
1.0011 |
2.1371 |
2.2635 |
| 2.3112 |
2.8498 |
2.8556 |
| H7 |
3.3213 |
3.8462 |
2.0751 |
1.0872 |
4.1232 |
2.3112 |
| 1.7748 |
1.7746 |
| H8 |
2.7634 |
2.8264 |
2.0995 |
1.0894 |
3.7626 |
2.8498 |
1.7748 |
| 1.7647 |
| H9 |
2.7575 |
2.8152 |
2.0982 |
1.0893 |
3.7591 |
2.8556 |
1.7746 |
1.7647 |
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Maximum atom distance is 4.1232Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.231 |
|
O2 |
C1 |
N3 |
124.236 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.586 |
|
O2 |
C1 |
H5 |
122.750 |
|
N3 |
C1 |
H5 |
113.014 |
|
N3 |
C4 |
H7 |
108.858 |
|
N3 |
C4 |
H8 |
110.684 |
|
N3 |
C4 |
H9 |
110.591 |
|
C4 |
N3 |
H6 |
120.182 |
|
H7 |
C4 |
H8 |
109.250 |
|
H7 |
C4 |
H9 |
109.246 |
|
H8 |
C4 |
H9 |
108.187 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.