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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
MP2/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8790 |
0.4673 |
0.0012 |
|
-0.9074 |
0.4094 |
0.0046 |
| O2 |
1.4187 |
-0.6912 |
0.0006 |
|
-1.3710 |
-0.7815 |
-0.0025 |
| N3 |
-0.4959 |
0.6767 |
-0.0055 |
|
0.4511 |
0.7073 |
-0.0017 |
| C4 |
-1.4519 |
-0.4659 |
0.0010 |
|
1.4790 |
-0.3710 |
-0.0029 |
| H5 |
1.4700 |
1.4017 |
-0.0008 |
|
-1.5575 |
1.3037 |
0.0087 |
| H6 |
-0.8463 |
1.6291 |
0.0326 |
|
0.7392 |
1.6802 |
0.0418 |
| H7 |
-2.4474 |
-0.0859 |
-0.2672 |
|
2.4475 |
0.0741 |
-0.2695 |
| H8 |
-1.1270 |
-1.2136 |
-0.7359 |
|
1.2023 |
-1.1337 |
-0.7440 |
| H9 |
-1.4901 |
-0.9468 |
0.9915 |
|
1.5494 |
-0.8543 |
0.9847 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2780 |
1.3908 |
2.5108 |
1.1056 |
2.0802 |
3.3828 |
2.7189 |
2.9314 |
| O2 |
1.2780 |
| 2.3530 |
2.8795 |
2.0935 |
3.2426 |
3.9224 |
2.7011 |
3.0836 |
| N3 |
1.3908 |
2.3530 |
|
1.4898 |
2.0953 |
1.0155 |
2.1115 |
2.1224 |
2.1490 |
| C4 |
2.5108 |
2.8795 |
1.4898 |
| 3.4677 |
2.1810 |
1.0988 |
1.0989 |
1.1017 |
| H5 |
1.1056 |
2.0935 |
2.0953 |
3.4677 |
| 2.3276 |
4.1988 |
3.7582 |
3.9067 |
| H6 |
2.0802 |
3.2426 |
1.0155 |
2.1810 |
2.3276 |
| 2.3653 |
2.9580 |
2.8230 |
| H7 |
3.3828 |
3.9224 |
2.1115 |
1.0988 |
4.1988 |
2.3653 |
| 1.7986 |
1.8005 |
| H8 |
2.7189 |
2.7011 |
2.1224 |
1.0989 |
3.7582 |
2.9580 |
1.7986 |
| 1.7852 |
| H9 |
2.9314 |
3.0836 |
2.1490 |
1.1017 |
3.9067 |
2.8230 |
1.8005 |
1.7852 |
|
Maximum atom distance is 4.1988Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.260 |
|
O2 |
C1 |
N3 |
123.637 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.821 |
|
O2 |
C1 |
H5 |
122.710 |
|
N3 |
C1 |
H5 |
113.651 |
|
N3 |
C4 |
H7 |
108.370 |
|
N3 |
C4 |
H8 |
109.214 |
|
N3 |
C4 |
H9 |
111.158 |
|
C4 |
N3 |
H6 |
119.848 |
|
H7 |
C4 |
H8 |
109.847 |
|
H7 |
C4 |
H9 |
109.812 |
|
H8 |
C4 |
H9 |
108.431 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.