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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
wB97X-D/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8625 |
0.4354 |
0.0034 |
|
-0.8886 |
0.3792 |
0.0057 |
| O2 |
1.3710 |
-0.6703 |
0.0001 |
|
-1.3252 |
-0.7569 |
-0.0021 |
| N3 |
-0.4726 |
0.6582 |
-0.0207 |
|
0.4294 |
0.6872 |
-0.0180 |
| C4 |
-1.4174 |
-0.4421 |
0.0049 |
|
1.4429 |
-0.3504 |
0.0022 |
| H5 |
1.4559 |
1.3668 |
0.0191 |
|
-1.5406 |
1.2706 |
0.0259 |
| H6 |
-0.8067 |
1.6054 |
0.0596 |
|
0.7021 |
1.6535 |
0.0663 |
| H7 |
-2.4166 |
-0.0576 |
-0.2078 |
|
2.4152 |
0.0984 |
-0.2093 |
| H8 |
-1.1424 |
-1.1763 |
-0.7557 |
|
1.2148 |
-1.0973 |
-0.7615 |
| H9 |
-1.4206 |
-0.9420 |
0.9793 |
|
1.4789 |
-0.8532 |
0.9744 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2171 |
1.3537 |
2.4429 |
1.1046 |
2.0391 |
3.3227 |
2.6820 |
2.8394 |
| O2 |
1.2171 |
| 2.2725 |
2.7977 |
2.0390 |
3.1503 |
3.8425 |
2.6729 |
2.9708 |
| N3 |
1.3537 |
2.2725 |
|
1.4505 |
2.0550 |
1.0076 |
2.0801 |
2.0867 |
2.1117 |
| C4 |
2.4429 |
2.7977 |
1.4505 |
| 3.3954 |
2.1374 |
1.0916 |
1.0923 |
1.0952 |
| H5 |
1.1046 |
2.0390 |
2.0550 |
3.3954 |
| 2.2755 |
4.1325 |
3.7174 |
3.8115 |
| H6 |
2.0391 |
3.1503 |
1.0076 |
2.1374 |
2.2755 |
| 2.3300 |
2.9181 |
2.7770 |
| H7 |
3.3227 |
3.8425 |
2.0801 |
1.0916 |
4.1325 |
2.3300 |
| 1.7820 |
1.7842 |
| H8 |
2.6820 |
2.6729 |
2.0867 |
1.0923 |
3.7174 |
2.9181 |
1.7820 |
| 1.7728 |
| H9 |
2.8394 |
2.9708 |
2.1117 |
1.0952 |
3.8115 |
2.7770 |
1.7842 |
1.7728 |
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Maximum atom distance is 4.1325Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.148 |
|
O2 |
C1 |
N3 |
124.163 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.705 |
|
O2 |
C1 |
H5 |
122.796 |
|
N3 |
C1 |
H5 |
113.039 |
|
N3 |
C4 |
H7 |
109.003 |
|
N3 |
C4 |
H8 |
109.482 |
|
N3 |
C4 |
H9 |
111.335 |
|
C4 |
N3 |
H6 |
119.715 |
|
H7 |
C4 |
H8 |
109.365 |
|
H7 |
C4 |
H9 |
109.357 |
|
H8 |
C4 |
H9 |
108.273 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.