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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
CCSD=FULL/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8682 |
0.4374 |
0.0045 |
|
-0.8948 |
0.3802 |
0.0070 |
| O2 |
1.3813 |
-0.6745 |
-0.0002 |
|
-1.3347 |
-0.7626 |
-0.0027 |
| N3 |
-0.4757 |
0.6621 |
-0.0237 |
|
0.4318 |
0.6916 |
-0.0208 |
| C4 |
-1.4281 |
-0.4445 |
0.0057 |
|
1.4540 |
-0.3510 |
0.0029 |
| H5 |
1.4643 |
1.3742 |
0.0206 |
|
-1.5503 |
1.2762 |
0.0278 |
| H6 |
-0.8026 |
1.6130 |
0.0648 |
|
0.6964 |
1.6613 |
0.0721 |
| H7 |
-2.4374 |
-0.0463 |
-0.1707 |
|
2.4351 |
0.1126 |
-0.1721 |
| H8 |
-1.1797 |
-1.1688 |
-0.7839 |
|
1.2524 |
-1.0861 |
-0.7900 |
| H9 |
-1.4057 |
-0.9683 |
0.9754 |
|
1.4663 |
-0.8797 |
0.9701 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2246 |
1.3629 |
2.4599 |
1.1104 |
2.0438 |
3.3454 |
2.7195 |
2.8442 |
| O2 |
1.2246 |
| 2.2881 |
2.8188 |
2.0504 |
3.1633 |
3.8737 |
2.7235 |
2.9674 |
| N3 |
1.3629 |
2.2881 |
|
1.4603 |
2.0671 |
1.0095 |
2.0908 |
2.1037 |
2.1263 |
| C4 |
2.4599 |
2.8188 |
1.4603 |
| 3.4167 |
2.1513 |
1.0992 |
1.0999 |
1.1024 |
| H5 |
1.1104 |
2.0504 |
2.0671 |
3.4167 |
| 2.2799 |
4.1566 |
3.7556 |
3.8257 |
| H6 |
2.0438 |
3.1633 |
1.0095 |
2.1513 |
2.2799 |
| 2.3412 |
2.9327 |
2.8029 |
| H7 |
3.3454 |
3.8737 |
2.0908 |
1.0992 |
4.1566 |
2.3412 |
| 1.7938 |
1.7967 |
| H8 |
2.7195 |
2.7235 |
2.1037 |
1.0999 |
3.7556 |
2.9327 |
1.7938 |
| 1.7851 |
| H9 |
2.8442 |
2.9674 |
2.1263 |
1.1024 |
3.8257 |
2.8029 |
1.7967 |
1.7851 |
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Maximum atom distance is 4.1566Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.190 |
|
O2 |
C1 |
N3 |
124.243 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.214 |
|
O2 |
C1 |
H5 |
122.759 |
|
N3 |
C1 |
H5 |
112.994 |
|
N3 |
C4 |
H7 |
108.730 |
|
N3 |
C4 |
H8 |
109.707 |
|
N3 |
C4 |
H9 |
111.377 |
|
C4 |
N3 |
H6 |
120.056 |
|
H7 |
C4 |
H8 |
109.314 |
|
H7 |
C4 |
H9 |
109.390 |
|
H8 |
C4 |
H9 |
108.300 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.