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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
B97D3/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8697 |
0.4284 |
-0.0000 |
|
0.8425 |
0.4797 |
-0.0000 |
| O2 |
1.4171 |
-0.6603 |
0.0000 |
|
1.4541 |
-0.5743 |
0.0000 |
| N3 |
-0.4764 |
0.6397 |
-0.0000 |
|
-0.5138 |
0.6101 |
-0.0000 |
| C4 |
-1.4589 |
-0.4332 |
-0.0000 |
|
-1.4303 |
-0.5198 |
-0.0000 |
| H5 |
1.4334 |
1.3855 |
-0.0000 |
|
1.3479 |
1.4689 |
-0.0000 |
| H6 |
-0.7964 |
1.5971 |
-0.0000 |
|
-0.8906 |
1.5466 |
-0.0000 |
| H7 |
-2.0931 |
-0.3852 |
-0.8917 |
|
-2.0663 |
-0.5098 |
-0.8917 |
| H8 |
-0.9170 |
-1.3795 |
0.0003 |
|
-0.8328 |
-1.4320 |
0.0003 |
| H9 |
-2.0935 |
-0.3849 |
0.8915 |
|
-2.0667 |
-0.5095 |
0.8915 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2186 |
1.3625 |
2.4828 |
1.1108 |
2.0351 |
3.1993 |
2.5418 |
3.1994 |
| O2 |
1.2186 |
| 2.2968 |
2.8849 |
2.0459 |
3.1615 |
3.6321 |
2.4424 |
3.6324 |
| N3 |
1.3625 |
2.2968 |
|
1.4548 |
2.0502 |
1.0095 |
2.1118 |
2.0668 |
2.1118 |
| C4 |
2.4828 |
2.8849 |
1.4548 |
| 3.4166 |
2.1357 |
1.0953 |
1.0904 |
1.0953 |
| H5 |
1.1108 |
2.0459 |
2.0502 |
3.4166 |
| 2.2398 |
4.0456 |
3.6290 |
4.0457 |
| H6 |
2.0351 |
3.1615 |
1.0095 |
2.1357 |
2.2398 |
| 2.5311 |
2.9791 |
2.5309 |
| H7 |
3.1993 |
3.6321 |
2.1118 |
1.0953 |
4.0456 |
2.5311 |
| 1.7798 |
1.7832 |
| H8 |
2.5418 |
2.4424 |
2.0668 |
1.0904 |
3.6290 |
2.9791 |
1.7798 |
| 1.7798 |
| H9 |
3.1994 |
3.6324 |
2.1118 |
1.0953 |
4.0457 |
2.5309 |
1.7832 |
1.7798 |
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Maximum atom distance is 4.0457Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
122.419 |
|
O2 |
C1 |
N3 |
125.279 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.017 |
|
O2 |
C1 |
H5 |
122.898 |
|
N3 |
C1 |
H5 |
111.812 |
|
N3 |
C4 |
H7 |
109.302 |
|
N3 |
C4 |
H8 |
109.361 |
|
N3 |
C4 |
H9 |
111.834 |
|
C4 |
N3 |
H6 |
119.025 |
|
H7 |
C4 |
H8 |
109.131 |
|
H7 |
C4 |
H9 |
109.026 |
|
H8 |
C4 |
H9 |
108.144 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.