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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
HSEh1PBE/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8597 |
0.4330 |
0.0039 |
|
-0.8863 |
0.3757 |
0.0062 |
| O2 |
1.3655 |
-0.6692 |
-0.0002 |
|
-1.3187 |
-0.7573 |
-0.0023 |
| N3 |
-0.4682 |
0.6548 |
-0.0199 |
|
0.4243 |
0.6842 |
-0.0174 |
| C4 |
-1.4146 |
-0.4381 |
0.0047 |
|
1.4403 |
-0.3444 |
0.0022 |
| H5 |
1.4522 |
1.3626 |
0.0180 |
|
-1.5383 |
1.2644 |
0.0245 |
| H6 |
-0.7952 |
1.6004 |
0.0565 |
|
0.6886 |
1.6488 |
0.0628 |
| H7 |
-2.4084 |
-0.0527 |
-0.2142 |
|
2.4065 |
0.1062 |
-0.2156 |
| H8 |
-1.1396 |
-1.1752 |
-0.7483 |
|
1.2136 |
-1.0948 |
-0.7538 |
| H9 |
-1.4259 |
-0.9347 |
0.9769 |
|
1.4848 |
-0.8433 |
0.9722 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2127 |
1.3466 |
2.4355 |
1.1024 |
2.0259 |
3.3112 |
2.6738 |
2.8357 |
| O2 |
1.2127 |
| 2.2619 |
2.7897 |
2.0337 |
3.1341 |
3.8300 |
2.6629 |
2.9693 |
| N3 |
1.3466 |
2.2619 |
|
1.4459 |
2.0470 |
1.0034 |
2.0743 |
2.0809 |
2.1065 |
| C4 |
2.4355 |
2.7897 |
1.4459 |
| 3.3854 |
2.1311 |
1.0882 |
1.0890 |
1.0917 |
| H5 |
1.1024 |
2.0337 |
2.0470 |
3.3854 |
| 2.2602 |
4.1184 |
3.7074 |
3.8053 |
| H6 |
2.0259 |
3.1341 |
1.0034 |
2.1311 |
2.2602 |
| 2.3256 |
2.9103 |
2.7698 |
| H7 |
3.3112 |
3.8300 |
2.0743 |
1.0882 |
4.1184 |
2.3256 |
| 1.7763 |
1.7782 |
| H8 |
2.6738 |
2.6629 |
2.0809 |
1.0890 |
3.7074 |
2.9103 |
1.7763 |
| 1.7652 |
| H9 |
2.8357 |
2.9693 |
2.1065 |
1.0917 |
3.8053 |
2.7698 |
1.7782 |
1.7652 |
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Maximum atom distance is 4.1184Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.375 |
|
O2 |
C1 |
N3 |
124.124 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.375 |
|
O2 |
C1 |
H5 |
122.841 |
|
N3 |
C1 |
H5 |
113.033 |
|
N3 |
C4 |
H7 |
109.064 |
|
N3 |
C4 |
H8 |
109.543 |
|
N3 |
C4 |
H9 |
111.453 |
|
C4 |
N3 |
H6 |
119.850 |
|
H7 |
C4 |
H8 |
109.348 |
|
H7 |
C4 |
H9 |
109.319 |
|
H8 |
C4 |
H9 |
108.085 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.