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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/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8633 |
0.4346 |
0.0080 |
|
-0.8894 |
0.3780 |
0.0149 |
| O2 |
1.3828 |
-0.6681 |
-0.0005 |
|
-1.3369 |
-0.7557 |
-0.0073 |
| N3 |
-0.4765 |
0.6577 |
-0.0373 |
|
0.4331 |
0.6874 |
-0.0294 |
| C4 |
-1.4254 |
-0.4426 |
0.0089 |
|
1.4509 |
-0.3499 |
0.0011 |
| H5 |
1.4538 |
1.3699 |
0.0318 |
|
-1.5389 |
1.2729 |
0.0518 |
| H6 |
-0.8083 |
1.6014 |
0.1023 |
|
0.7037 |
1.6486 |
0.1220 |
| H7 |
-2.3853 |
-0.1057 |
-0.3925 |
|
2.3863 |
0.0532 |
-0.3972 |
| H8 |
-1.0433 |
-1.2592 |
-0.6076 |
|
1.1209 |
-1.1815 |
-0.6254 |
| H9 |
-1.5715 |
-0.8175 |
1.0299 |
|
1.6231 |
-0.7279 |
1.0169 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2189 |
1.3589 |
2.4510 |
1.1064 |
2.0407 |
3.3175 |
2.6236 |
2.9223 |
| O2 |
1.2189 |
| 2.2838 |
2.8173 |
2.0394 |
3.1562 |
3.8300 |
2.5699 |
3.1324 |
| N3 |
1.3589 |
2.2838 |
|
1.4537 |
2.0587 |
1.0100 |
2.0863 |
2.0787 |
2.1246 |
| C4 |
2.4510 |
2.8173 |
1.4537 |
| 3.4023 |
2.1371 |
1.0936 |
1.0922 |
1.0975 |
| H5 |
1.1064 |
2.0394 |
2.0587 |
3.4023 |
| 2.2750 |
4.1348 |
3.6820 |
3.8643 |
| H6 |
2.0407 |
3.1562 |
1.0100 |
2.1371 |
2.2750 |
| 2.3761 |
2.9567 |
2.7007 |
| H7 |
3.3175 |
3.8300 |
2.0863 |
1.0936 |
4.1348 |
2.3761 |
| 1.7826 |
1.7867 |
| H8 |
2.6236 |
2.5699 |
2.0787 |
1.0922 |
3.6820 |
2.9567 |
1.7826 |
| 1.7763 |
| H9 |
2.9223 |
3.1324 |
2.1246 |
1.0975 |
3.8643 |
2.7007 |
1.7867 |
1.7763 |
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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 |
121.217 |
|
O2 |
C1 |
N3 |
124.641 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.205 |
|
O2 |
C1 |
H5 |
122.505 |
|
N3 |
C1 |
H5 |
112.841 |
|
N3 |
C4 |
H7 |
109.158 |
|
N3 |
C4 |
H8 |
108.641 |
|
N3 |
C4 |
H9 |
112.026 |
|
C4 |
N3 |
H6 |
119.231 |
|
H7 |
C4 |
H8 |
109.284 |
|
H7 |
C4 |
H9 |
109.260 |
|
H8 |
C4 |
H9 |
108.433 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.