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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
M06-2X/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8626 |
0.4326 |
0.0030 |
|
-0.8891 |
0.3751 |
0.0053 |
| O2 |
1.3552 |
-0.6729 |
0.0002 |
|
-1.3082 |
-0.7604 |
-0.0021 |
| N3 |
-0.4685 |
0.6637 |
-0.0201 |
|
0.4239 |
0.6931 |
-0.0174 |
| C4 |
-1.4098 |
-0.4410 |
0.0048 |
|
1.4357 |
-0.3476 |
0.0022 |
| H5 |
1.4678 |
1.3531 |
0.0182 |
|
-1.5534 |
1.2538 |
0.0249 |
| H6 |
-0.7991 |
1.6105 |
0.0600 |
|
0.6918 |
1.6591 |
0.0668 |
| H7 |
-2.4086 |
-0.0641 |
-0.2082 |
|
2.4075 |
0.0949 |
-0.2096 |
| H8 |
-1.1301 |
-1.1712 |
-0.7540 |
|
1.2039 |
-1.0912 |
-0.7598 |
| H9 |
-1.4089 |
-0.9402 |
0.9763 |
|
1.4683 |
-0.8501 |
0.9714 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2103 |
1.3512 |
2.4346 |
1.1017 |
2.0376 |
3.3155 |
2.6677 |
2.8270 |
| O2 |
1.2103 |
| 2.2612 |
2.7748 |
2.0292 |
3.1398 |
3.8184 |
2.6447 |
2.9436 |
| N3 |
1.3512 |
2.2612 |
|
1.4516 |
2.0558 |
1.0060 |
2.0807 |
2.0841 |
2.1095 |
| C4 |
2.4346 |
2.7748 |
1.4516 |
| 3.3912 |
2.1412 |
1.0886 |
1.0896 |
1.0923 |
| H5 |
1.1017 |
2.0292 |
2.0558 |
3.3912 |
| 2.2819 |
4.1336 |
3.7038 |
3.8017 |
| H6 |
2.0376 |
3.1398 |
1.0060 |
2.1412 |
2.2819 |
| 2.3381 |
2.9172 |
2.7780 |
| H7 |
3.3155 |
3.8184 |
2.0807 |
1.0886 |
4.1336 |
2.3381 |
| 1.7771 |
1.7804 |
| H8 |
2.6677 |
2.6447 |
2.0841 |
1.0896 |
3.7038 |
2.9172 |
1.7771 |
| 1.7678 |
| H9 |
2.8270 |
2.9436 |
2.1095 |
1.0923 |
3.8017 |
2.7780 |
1.7804 |
1.7678 |
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Maximum atom distance is 4.1336Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.558 |
|
O2 |
C1 |
N3 |
123.856 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.899 |
|
O2 |
C1 |
H5 |
122.656 |
|
N3 |
C1 |
H5 |
113.487 |
|
N3 |
C4 |
H7 |
109.156 |
|
N3 |
C4 |
H8 |
109.363 |
|
N3 |
C4 |
H9 |
111.258 |
|
C4 |
N3 |
H6 |
120.116 |
|
H7 |
C4 |
H8 |
109.348 |
|
H7 |
C4 |
H9 |
109.451 |
|
H8 |
C4 |
H9 |
108.238 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.