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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
B3LYPultrafine/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8675 |
0.4369 |
0.0028 |
|
-0.8939 |
0.3800 |
0.0051 |
| O2 |
1.3868 |
-0.6726 |
0.0004 |
|
-1.3405 |
-0.7608 |
-0.0017 |
| N3 |
-0.4728 |
0.6564 |
-0.0191 |
|
0.4294 |
0.6856 |
-0.0166 |
| C4 |
-1.4344 |
-0.4408 |
0.0043 |
|
1.4599 |
-0.3473 |
0.0018 |
| H5 |
1.4604 |
1.3693 |
0.0165 |
|
-1.5458 |
1.2721 |
0.0230 |
| H6 |
-0.8000 |
1.6084 |
0.0574 |
|
0.6945 |
1.6565 |
0.0637 |
| H7 |
-2.4299 |
-0.0463 |
-0.2079 |
|
2.4277 |
0.1116 |
-0.2094 |
| H8 |
-1.1697 |
-1.1792 |
-0.7560 |
|
1.2428 |
-1.0980 |
-0.7616 |
| H9 |
-1.4445 |
-0.9429 |
0.9779 |
|
1.5031 |
-0.8517 |
0.9732 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2251 |
1.3584 |
2.4636 |
1.1050 |
2.0387 |
3.3393 |
2.7089 |
2.8636 |
| O2 |
1.2251 |
| 2.2858 |
2.8307 |
2.0433 |
3.1605 |
3.8734 |
2.7138 |
3.0074 |
| N3 |
1.3584 |
2.2858 |
|
1.4591 |
2.0608 |
1.0096 |
2.0880 |
2.0972 |
2.1204 |
| C4 |
2.4636 |
2.8307 |
1.4591 |
| 3.4141 |
2.1458 |
1.0917 |
1.0924 |
1.0954 |
| H5 |
1.1050 |
2.0433 |
2.0608 |
3.4141 |
| 2.2734 |
4.1459 |
3.7429 |
3.8352 |
| H6 |
2.0387 |
3.1605 |
1.0096 |
2.1458 |
2.2734 |
| 2.3377 |
2.9273 |
2.7878 |
| H7 |
3.3393 |
3.8734 |
2.0880 |
1.0917 |
4.1459 |
2.3377 |
| 1.7810 |
1.7836 |
| H8 |
2.7089 |
2.7138 |
2.0972 |
1.0924 |
3.7429 |
2.9273 |
1.7810 |
| 1.7714 |
| H9 |
2.8636 |
3.0074 |
2.1204 |
1.0954 |
3.8352 |
2.7878 |
1.7836 |
1.7714 |
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Maximum atom distance is 4.1459Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.904 |
|
O2 |
C1 |
N3 |
124.372 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.097 |
|
O2 |
C1 |
H5 |
122.469 |
|
N3 |
C1 |
H5 |
113.158 |
|
N3 |
C4 |
H7 |
109.029 |
|
N3 |
C4 |
H8 |
109.720 |
|
N3 |
C4 |
H9 |
111.407 |
|
C4 |
N3 |
H6 |
119.621 |
|
H7 |
C4 |
H8 |
109.260 |
|
H7 |
C4 |
H9 |
109.273 |
|
H8 |
C4 |
H9 |
108.122 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.