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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
B3PW91/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8619 |
0.4331 |
0.0039 |
|
-0.8882 |
0.3762 |
0.0061 |
| O2 |
1.3726 |
-0.6691 |
-0.0002 |
|
-1.3263 |
-0.7569 |
-0.0023 |
| N3 |
-0.4692 |
0.6541 |
-0.0197 |
|
0.4257 |
0.6833 |
-0.0172 |
| C4 |
-1.4210 |
-0.4382 |
0.0047 |
|
1.4465 |
-0.3449 |
0.0021 |
| H5 |
1.4522 |
1.3647 |
0.0176 |
|
-1.5378 |
1.2673 |
0.0241 |
| H6 |
-0.7959 |
1.6009 |
0.0560 |
|
0.6902 |
1.6490 |
0.0623 |
| H7 |
-2.4138 |
-0.0495 |
-0.2145 |
|
2.4117 |
0.1083 |
-0.2159 |
| H8 |
-1.1493 |
-1.1767 |
-0.7483 |
|
1.2227 |
-1.0964 |
-0.7538 |
| H9 |
-1.4351 |
-0.9347 |
0.9771 |
|
1.4935 |
-0.8436 |
0.9724 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2149 |
1.3495 |
2.4435 |
1.1029 |
2.0284 |
3.3182 |
2.6836 |
2.8450 |
| O2 |
1.2149 |
| 2.2680 |
2.8032 |
2.0354 |
3.1398 |
3.8428 |
2.6791 |
2.9848 |
| N3 |
1.3495 |
2.2680 |
|
1.4490 |
2.0489 |
1.0044 |
2.0771 |
2.0845 |
2.1097 |
| C4 |
2.4435 |
2.8032 |
1.4490 |
| 3.3920 |
2.1333 |
1.0884 |
1.0891 |
1.0920 |
| H5 |
1.1029 |
2.0354 |
2.0489 |
3.3920 |
| 2.2607 |
4.1230 |
3.7165 |
3.8136 |
| H6 |
2.0284 |
3.1398 |
1.0044 |
2.1333 |
2.2607 |
| 2.3269 |
2.9132 |
2.7724 |
| H7 |
3.3182 |
3.8428 |
2.0771 |
1.0884 |
4.1230 |
2.3269 |
| 1.7760 |
1.7780 |
| H8 |
2.6836 |
2.6791 |
2.0845 |
1.0891 |
3.7165 |
2.9132 |
1.7760 |
| 1.7655 |
| H9 |
2.8450 |
2.9848 |
2.1097 |
1.0920 |
3.8136 |
2.7724 |
1.7780 |
1.7655 |
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Maximum atom distance is 4.1230Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.614 |
|
O2 |
C1 |
N3 |
124.278 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.283 |
|
O2 |
C1 |
H5 |
122.776 |
|
N3 |
C1 |
H5 |
112.943 |
|
N3 |
C4 |
H7 |
109.063 |
|
N3 |
C4 |
H8 |
109.610 |
|
N3 |
C4 |
H9 |
111.482 |
|
C4 |
N3 |
H6 |
119.712 |
|
H7 |
C4 |
H8 |
109.301 |
|
H7 |
C4 |
H9 |
109.266 |
|
H8 |
C4 |
H9 |
108.089 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.