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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 |
0.8682 |
0.4444 |
0.0104 |
|
0.8949 |
-0.3878 |
0.0097 |
| O2 |
1.3958 |
-0.6744 |
-0.0013 |
|
1.3497 |
0.7626 |
-0.0008 |
| N3 |
-0.4849 |
0.6633 |
-0.0448 |
|
-0.4414 |
-0.6930 |
-0.0454 |
| C4 |
-1.4354 |
-0.4510 |
0.0105 |
|
-1.4614 |
0.3579 |
0.0115 |
| H5 |
1.4517 |
1.3831 |
0.0378 |
|
1.5375 |
-1.2871 |
0.0358 |
| H6 |
-0.8136 |
1.6075 |
0.1176 |
|
-0.7087 |
-1.6566 |
0.1158 |
| H7 |
-2.3860 |
-0.1257 |
-0.4178 |
|
-2.3893 |
-0.0272 |
-0.4170 |
| H8 |
-1.0293 |
-1.2745 |
-0.5780 |
|
-1.1092 |
1.2065 |
-0.5762 |
| H9 |
-1.5920 |
-0.7987 |
1.0380 |
|
-1.6397 |
0.6936 |
1.0394 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2371 |
1.3718 |
2.4715 |
1.1056 |
2.0476 |
3.3314 |
2.6271 |
2.9418 |
| O2 |
1.2371 |
| 2.3084 |
2.8401 |
2.0587 |
3.1785 |
3.8441 |
2.5640 |
3.1659 |
| N3 |
1.3718 |
2.3084 |
|
1.4656 |
2.0677 |
1.0129 |
2.0918 |
2.0822 |
2.1296 |
| C4 |
2.4715 |
2.8401 |
1.4656 |
| 3.4205 |
2.1530 |
1.0922 |
1.0907 |
1.0960 |
| H5 |
1.1056 |
2.0587 |
2.0677 |
3.4205 |
| 2.2778 |
4.1488 |
3.6875 |
3.8762 |
| H6 |
2.0476 |
3.1785 |
1.0129 |
2.1530 |
2.2778 |
| 2.4007 |
2.9726 |
2.6913 |
| H7 |
3.3314 |
3.8441 |
2.0918 |
1.0922 |
4.1488 |
2.4007 |
| 1.7849 |
1.7896 |
| H8 |
2.6271 |
2.5640 |
2.0822 |
1.0907 |
3.6875 |
2.9726 |
1.7849 |
| 1.7762 |
| H9 |
2.9418 |
3.1659 |
2.1296 |
1.0960 |
3.8762 |
2.6913 |
1.7896 |
1.7762 |
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Maximum atom distance is 4.1488Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.123 |
|
O2 |
C1 |
N3 |
124.376 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
117.535 |
|
O2 |
C1 |
H5 |
122.887 |
|
N3 |
C1 |
H5 |
112.715 |
|
N3 |
C4 |
H7 |
108.859 |
|
N3 |
C4 |
H8 |
108.194 |
|
N3 |
C4 |
H9 |
111.669 |
|
C4 |
N3 |
H6 |
119.490 |
|
H7 |
C4 |
H8 |
109.710 |
|
H7 |
C4 |
H9 |
109.740 |
|
H8 |
C4 |
H9 |
108.640 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.