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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
MP2/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8660 |
0.4518 |
-0.0001 |
|
-0.8926 |
0.3967 |
0.0024 |
| O2 |
1.4082 |
-0.6772 |
0.0000 |
|
-1.3631 |
-0.7640 |
-0.0021 |
| N3 |
-0.4931 |
0.6749 |
0.0001 |
|
0.4499 |
0.7044 |
0.0027 |
| C4 |
-1.4398 |
-0.4617 |
-0.0000 |
|
1.4659 |
-0.3707 |
-0.0028 |
| H5 |
1.4364 |
1.3937 |
-0.0001 |
|
-1.5208 |
1.3011 |
0.0067 |
| H6 |
-0.8438 |
1.6250 |
-0.0000 |
|
0.7405 |
1.6746 |
0.0066 |
| H7 |
-2.0722 |
-0.4520 |
-0.8936 |
|
2.0956 |
-0.3176 |
-0.8967 |
| H8 |
-0.8205 |
-1.3614 |
-0.0004 |
|
0.9040 |
-1.3074 |
-0.0068 |
| H9 |
-2.0718 |
-0.4524 |
0.8938 |
|
2.0968 |
-0.3257 |
0.8906 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2524 |
1.3773 |
2.4802 |
1.1012 |
2.0737 |
3.2013 |
2.4763 |
3.2012 |
| O2 |
1.2524 |
| 2.3330 |
2.8562 |
2.0711 |
3.2205 |
3.6003 |
2.3314 |
3.6000 |
| N3 |
1.3773 |
2.3330 |
|
1.4793 |
2.0590 |
1.0128 |
2.1359 |
2.0624 |
2.1359 |
| C4 |
2.4802 |
2.8562 |
1.4793 |
| 3.4228 |
2.1702 |
1.0947 |
1.0922 |
1.0947 |
| H5 |
1.1012 |
2.0711 |
2.0590 |
3.4228 |
| 2.2919 |
4.0639 |
3.5615 |
4.0639 |
| H6 |
2.0737 |
3.2205 |
1.0128 |
2.1702 |
2.2919 |
| 2.5732 |
2.9865 |
2.5734 |
| H7 |
3.2013 |
3.6003 |
2.1359 |
1.0947 |
4.0639 |
2.5732 |
| 1.7864 |
1.7873 |
| H8 |
2.4763 |
2.3314 |
2.0624 |
1.0922 |
3.5615 |
2.9865 |
1.7864 |
| 1.7865 |
| H9 |
3.2012 |
3.6000 |
2.1359 |
1.0947 |
4.0639 |
2.5734 |
1.7873 |
1.7865 |
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Maximum atom distance is 4.0639Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.469 |
|
O2 |
C1 |
N3 |
124.976 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
119.587 |
|
O2 |
C1 |
H5 |
123.152 |
|
N3 |
C1 |
H5 |
111.873 |
|
N3 |
C4 |
H7 |
111.281 |
|
N3 |
C4 |
H8 |
105.665 |
|
N3 |
C4 |
H9 |
111.279 |
|
C4 |
N3 |
H6 |
119.945 |
|
H7 |
C4 |
H8 |
109.546 |
|
H7 |
C4 |
H9 |
109.440 |
|
H8 |
C4 |
H9 |
109.553 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.