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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
wB97X-D/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8652 |
0.4344 |
0.0037 |
|
-0.8913 |
0.3779 |
0.0060 |
| O2 |
1.3673 |
-0.6733 |
-0.0001 |
|
-1.3212 |
-0.7597 |
-0.0024 |
| N3 |
-0.4703 |
0.6588 |
-0.0212 |
|
0.4270 |
0.6877 |
-0.0185 |
| C4 |
-1.4179 |
-0.4396 |
0.0050 |
|
1.4432 |
-0.3476 |
0.0024 |
| H5 |
1.4624 |
1.3730 |
0.0205 |
|
-1.5476 |
1.2761 |
0.0272 |
| H6 |
-0.8017 |
1.6100 |
0.0592 |
|
0.6967 |
1.6579 |
0.0659 |
| H7 |
-2.4210 |
-0.0527 |
-0.2149 |
|
2.4192 |
0.1039 |
-0.2163 |
| H8 |
-1.1409 |
-1.1840 |
-0.7543 |
|
1.2140 |
-1.1050 |
-0.7601 |
| H9 |
-1.4289 |
-0.9403 |
0.9862 |
|
1.4871 |
-0.8508 |
0.9813 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2161 |
1.3544 |
2.4446 |
1.1127 |
2.0405 |
3.3293 |
2.6866 |
2.8491 |
| O2 |
1.2161 |
| 2.2697 |
2.7950 |
2.0486 |
3.1498 |
3.8448 |
2.6685 |
2.9770 |
| N3 |
1.3544 |
2.2697 |
|
1.4508 |
2.0609 |
1.0105 |
2.0854 |
2.0936 |
2.1191 |
| C4 |
2.4446 |
2.7950 |
1.4508 |
| 3.4032 |
2.1409 |
1.0974 |
1.0988 |
1.1016 |
| H5 |
1.1127 |
2.0486 |
2.0609 |
3.4032 |
| 2.2768 |
4.1436 |
3.7304 |
3.8267 |
| H6 |
2.0405 |
3.1498 |
1.0105 |
2.1409 |
2.2768 |
| 2.3371 |
2.9297 |
2.7851 |
| H7 |
3.3293 |
3.8448 |
2.0854 |
1.0974 |
4.1436 |
2.3371 |
| 1.7915 |
1.7930 |
| H8 |
2.6866 |
2.6685 |
2.0936 |
1.0988 |
3.7304 |
2.9297 |
1.7915 |
| 1.7809 |
| H9 |
2.8491 |
2.9770 |
2.1191 |
1.1016 |
3.8267 |
2.7851 |
1.7930 |
1.7809 |
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Maximum atom distance is 4.1436Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.211 |
|
O2 |
C1 |
N3 |
123.916 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.547 |
|
O2 |
C1 |
H5 |
123.142 |
|
N3 |
C1 |
H5 |
112.941 |
|
N3 |
C4 |
H7 |
109.057 |
|
N3 |
C4 |
H8 |
109.621 |
|
N3 |
C4 |
H9 |
111.511 |
|
C4 |
N3 |
H6 |
119.803 |
|
H7 |
C4 |
H8 |
109.314 |
|
H7 |
C4 |
H9 |
109.245 |
|
H8 |
C4 |
H9 |
108.064 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.