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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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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
PBEPBEultrafine/6-31G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.8667 |
0.4416 |
0.0053 |
|
-0.8940 |
0.3832 |
0.0069 |
O2 |
1.3872 |
-0.6747 |
-0.0006 |
|
-1.3395 |
-0.7651 |
-0.0020 |
N3 |
-0.4799 |
0.6616 |
-0.0198 |
|
0.4350 |
0.6920 |
-0.0181 |
C4 |
-1.4266 |
-0.4469 |
0.0046 |
|
1.4531 |
-0.3515 |
0.0027 |
H5 |
1.4530 |
1.3920 |
0.0160 |
|
-1.5420 |
1.2927 |
0.0206 |
H6 |
-0.8201 |
1.6166 |
0.0553 |
|
0.7113 |
1.6672 |
0.0596 |
H7 |
-2.4334 |
-0.0692 |
-0.2213 |
|
2.4325 |
0.0927 |
-0.2225 |
H8 |
-1.1388 |
-1.1917 |
-0.7524 |
|
1.2148 |
-1.1115 |
-0.7563 |
H9 |
-1.4395 |
-0.9493 |
0.9869 |
|
1.4998 |
-0.8547 |
0.9835 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.2318 |
1.3647 |
2.4594 |
1.1168 |
2.0563 |
3.3471 |
2.6952 |
2.8665 |
O2 |
1.2318 |
| 2.2962 |
2.8231 |
2.0678 |
3.1821 |
3.8746 |
2.6858 |
3.0069 |
N3 |
1.3647 |
2.2962 |
|
1.4579 |
2.0667 |
1.0166 |
2.0954 |
2.0989 |
2.1282 |
C4 |
2.4594 |
2.8231 |
1.4579 |
| 3.4167 |
2.1514 |
1.0988 |
1.1003 |
1.1034 |
H5 |
1.1168 |
2.0678 |
2.0667 |
3.4167 |
| 2.2846 |
4.1588 |
3.7395 |
3.8459 |
H6 |
2.0563 |
3.1821 |
1.0166 |
2.1514 |
2.2846 |
| 2.3497 |
2.9395 |
2.7992 |
H7 |
3.3471 |
3.8746 |
2.0954 |
1.0988 |
4.1588 |
2.3497 |
| 1.7939 |
1.7950 |
H8 |
2.6952 |
2.6858 |
2.0989 |
1.1003 |
3.7395 |
2.9395 |
1.7939 |
| 1.7816 |
H9 |
2.8665 |
3.0069 |
2.1282 |
1.1034 |
3.8459 |
2.7992 |
1.7950 |
1.7816 |
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Maximum atom distance is 4.1588Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
C4 |
121.191 |
|
O2 |
C1 |
N3 |
124.265 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H6 |
118.703 |
|
O2 |
C1 |
H5 |
123.326 |
N3 |
C1 |
H5 |
112.403 |
|
N3 |
C4 |
H7 |
109.280 |
N3 |
C4 |
H8 |
109.470 |
|
N3 |
C4 |
H9 |
111.635 |
C4 |
N3 |
H6 |
119.718 |
|
H7 |
C4 |
H8 |
109.321 |
H7 |
C4 |
H9 |
109.200 |
|
H8 |
C4 |
H9 |
107.899 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.