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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
CBS-Q
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8634 |
0.4203 |
0.0018 |
|
-0.8884 |
0.3643 |
0.0044 |
| O2 |
1.3553 |
-0.6657 |
0.0007 |
|
-1.3100 |
-0.7508 |
-0.0020 |
| N3 |
-0.4567 |
0.6542 |
-0.0214 |
|
0.4141 |
0.6821 |
-0.0183 |
| C4 |
-1.4194 |
-0.4296 |
0.0051 |
|
1.4439 |
-0.3382 |
0.0023 |
| H5 |
1.4680 |
1.3272 |
0.0229 |
|
-1.5497 |
1.2307 |
0.0304 |
| H6 |
-0.7705 |
1.5898 |
0.0627 |
|
0.6676 |
1.6354 |
0.0704 |
| H7 |
-2.4045 |
-0.0267 |
-0.2005 |
|
2.4012 |
0.1278 |
-0.2018 |
| H8 |
-1.1696 |
-1.1612 |
-0.7534 |
|
1.2407 |
-1.0804 |
-0.7599 |
| H9 |
-1.4323 |
-0.9268 |
0.9710 |
|
1.4893 |
-0.8384 |
0.9656 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.1922 |
1.3409 |
2.4358 |
1.0903 |
2.0103 |
3.3045 |
2.6841 |
2.8326 |
| O2 |
1.1922 |
| 2.2419 |
2.7846 |
1.9962 |
3.1000 |
3.8190 |
2.6812 |
2.9631 |
| N3 |
1.3409 |
2.2419 |
|
1.4498 |
2.0395 |
0.9904 |
2.0711 |
2.0832 |
2.1062 |
| C4 |
2.4358 |
2.7846 |
1.4498 |
| 3.3799 |
2.1219 |
1.0840 |
1.0830 |
1.0864 |
| H5 |
1.0903 |
1.9962 |
2.0395 |
3.3799 |
| 2.2543 |
4.1085 |
3.7084 |
3.7936 |
| H6 |
2.0103 |
3.1000 |
0.9904 |
2.1219 |
2.2543 |
| 2.3135 |
2.8972 |
2.7561 |
| H7 |
3.3045 |
3.8190 |
2.0711 |
1.0840 |
4.1085 |
2.3135 |
| 1.7658 |
1.7685 |
| H8 |
2.6841 |
2.6812 |
2.0832 |
1.0830 |
3.7084 |
2.8972 |
1.7658 |
| 1.7600 |
| H9 |
2.8326 |
2.9631 |
2.1062 |
1.0864 |
3.7936 |
2.7561 |
1.7685 |
1.7600 |
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Maximum atom distance is 4.1085Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.530 |
|
O2 |
C1 |
N3 |
124.410 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.375 |
|
O2 |
C1 |
H5 |
121.933 |
|
N3 |
C1 |
H5 |
113.656 |
|
N3 |
C4 |
H7 |
108.788 |
|
N3 |
C4 |
H8 |
109.815 |
|
N3 |
C4 |
H9 |
111.486 |
|
C4 |
N3 |
H6 |
119.622 |
|
H7 |
C4 |
H8 |
109.136 |
|
H7 |
C4 |
H9 |
109.143 |
|
H8 |
C4 |
H9 |
108.440 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.