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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/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8834 |
0.4560 |
0.0478 |
|
-0.9113 |
0.3968 |
0.0502 |
| O2 |
1.4224 |
-0.6777 |
-0.0156 |
|
-1.3749 |
-0.7695 |
-0.0178 |
| N3 |
-0.5402 |
0.7148 |
-0.1867 |
|
0.4920 |
0.7495 |
-0.1839 |
| C4 |
-1.4229 |
-0.4805 |
0.0439 |
|
1.4514 |
-0.3863 |
0.0410 |
| H5 |
1.4365 |
1.4220 |
0.1971 |
|
-1.5266 |
1.3237 |
0.2041 |
| H6 |
-0.8497 |
1.5113 |
0.4267 |
|
0.7490 |
1.5620 |
0.4329 |
| H7 |
-2.4524 |
-0.2390 |
-0.2805 |
|
2.4626 |
-0.0763 |
-0.2829 |
| H8 |
-1.0414 |
-1.3198 |
-0.5662 |
|
1.1253 |
-1.2461 |
-0.5726 |
| H9 |
-1.4531 |
-0.8093 |
1.1048 |
|
1.5040 |
-0.7169 |
1.1005 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2569 |
1.4658 |
2.4892 |
1.1231 |
2.0642 |
3.4232 |
2.6898 |
2.8596 |
| O2 |
1.2569 |
| 2.4125 |
2.8528 |
2.1104 |
3.1859 |
3.9086 |
2.6049 |
3.0888 |
| N3 |
1.4658 |
2.4125 |
|
1.5037 |
2.1342 |
1.0519 |
2.1389 |
2.1294 |
2.1963 |
| C4 |
2.4892 |
2.8528 |
1.5037 |
| 3.4379 |
2.1077 |
1.1061 |
1.1055 |
1.1111 |
| H5 |
1.1231 |
2.1104 |
2.1342 |
3.4379 |
| 2.2994 |
4.2557 |
3.7735 |
3.7619 |
| H6 |
2.0642 |
3.1859 |
1.0519 |
2.1077 |
2.2994 |
| 2.4764 |
3.0063 |
2.4918 |
| H7 |
3.4232 |
3.9086 |
2.1389 |
1.1061 |
4.2557 |
2.4764 |
| 1.8002 |
1.8008 |
| H8 |
2.6898 |
2.6049 |
2.1294 |
1.1055 |
3.7735 |
3.0063 |
1.8002 |
| 1.7951 |
| H9 |
2.8596 |
3.0888 |
2.1963 |
1.1111 |
3.7619 |
2.4918 |
1.8008 |
1.7951 |
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Maximum atom distance is 4.2557Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
113.909 |
|
O2 |
C1 |
N3 |
124.587 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
109.032 |
|
O2 |
C1 |
H5 |
124.836 |
|
N3 |
C1 |
H5 |
110.353 |
|
N3 |
C4 |
H7 |
109.136 |
|
N3 |
C4 |
H8 |
108.432 |
|
N3 |
C4 |
H9 |
113.426 |
|
C4 |
N3 |
H6 |
109.864 |
|
H7 |
C4 |
H8 |
108.974 |
|
H7 |
C4 |
H9 |
108.627 |
|
H8 |
C4 |
H9 |
108.164 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.