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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/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8647 |
0.4399 |
0.0045 |
|
-0.8909 |
0.3839 |
0.0074 |
| O2 |
1.3764 |
-0.6746 |
-0.0003 |
|
-1.3306 |
-0.7609 |
-0.0030 |
| N3 |
-0.4787 |
0.6638 |
-0.0227 |
|
0.4354 |
0.6931 |
-0.0195 |
| C4 |
-1.4173 |
-0.4471 |
0.0055 |
|
1.4429 |
-0.3559 |
0.0022 |
| H5 |
1.4544 |
1.3864 |
0.0211 |
|
-1.5398 |
1.2908 |
0.0294 |
| H6 |
-0.8152 |
1.6155 |
0.0633 |
|
0.7106 |
1.6638 |
0.0713 |
| H7 |
-2.4265 |
-0.0682 |
-0.2122 |
|
2.4257 |
0.0877 |
-0.2142 |
| H8 |
-1.1346 |
-1.1885 |
-0.7578 |
|
1.2073 |
-1.1098 |
-0.7648 |
| H9 |
-1.4221 |
-0.9524 |
0.9868 |
|
1.4809 |
-0.8650 |
0.9809 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2264 |
1.3622 |
2.4483 |
1.1153 |
2.0512 |
3.3372 |
2.6889 |
2.8519 |
| O2 |
1.2264 |
| 2.2876 |
2.8029 |
2.0626 |
3.1704 |
3.8568 |
2.6726 |
2.9805 |
| N3 |
1.3622 |
2.2876 |
|
1.4546 |
2.0643 |
1.0131 |
2.0894 |
2.0980 |
2.1264 |
| C4 |
2.4483 |
2.8029 |
1.4546 |
| 3.4072 |
2.1495 |
1.0998 |
1.1010 |
1.1038 |
| H5 |
1.1153 |
2.0626 |
2.0643 |
3.4072 |
| 2.2815 |
4.1512 |
3.7336 |
3.8311 |
| H6 |
2.0512 |
3.1704 |
1.0131 |
2.1495 |
2.2815 |
| 2.3468 |
2.9392 |
2.7957 |
| H7 |
3.3372 |
3.8568 |
2.0894 |
1.0998 |
4.1512 |
2.3468 |
| 1.7949 |
1.7968 |
| H8 |
2.6889 |
2.6726 |
2.0980 |
1.1010 |
3.7336 |
2.9392 |
1.7949 |
| 1.7838 |
| H9 |
2.8519 |
2.9805 |
2.1264 |
1.1038 |
3.8311 |
2.7957 |
1.7968 |
1.7838 |
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Maximum atom distance is 4.1512Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.694 |
|
O2 |
C1 |
N3 |
124.109 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.698 |
|
O2 |
C1 |
H5 |
123.409 |
|
N3 |
C1 |
H5 |
112.479 |
|
N3 |
C4 |
H7 |
108.977 |
|
N3 |
C4 |
H8 |
109.583 |
|
N3 |
C4 |
H9 |
111.699 |
|
C4 |
N3 |
H6 |
120.101 |
|
H7 |
C4 |
H8 |
109.288 |
|
H7 |
C4 |
H9 |
109.252 |
|
H8 |
C4 |
H9 |
108.009 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.