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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
B3LYP/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8655 |
0.4461 |
0.0012 |
|
-0.8923 |
0.3897 |
0.0035 |
| O2 |
1.3819 |
-0.6794 |
0.0008 |
|
-1.3356 |
-0.7665 |
-0.0014 |
| N3 |
-0.4799 |
0.6739 |
-0.0127 |
|
0.4358 |
0.7033 |
-0.0101 |
| C4 |
-1.4200 |
-0.4551 |
0.0027 |
|
1.4462 |
-0.3632 |
0.0001 |
| H5 |
1.4409 |
1.3879 |
0.0113 |
|
-1.5269 |
1.2927 |
0.0178 |
| H6 |
-0.8311 |
1.6239 |
0.0472 |
|
0.7254 |
1.6736 |
0.0536 |
| H7 |
-2.4224 |
-0.0920 |
-0.2333 |
|
2.4231 |
0.0643 |
-0.2348 |
| H8 |
-1.1172 |
-1.1934 |
-0.7449 |
|
1.1908 |
-1.1163 |
-0.7504 |
| H9 |
-1.4393 |
-0.9551 |
0.9785 |
|
1.4983 |
-0.8649 |
0.9738 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2382 |
1.3647 |
2.4567 |
1.1038 |
2.0659 |
3.3399 |
2.6788 |
2.8689 |
| O2 |
1.2382 |
| 2.3017 |
2.8109 |
2.0681 |
3.1944 |
3.8565 |
2.6582 |
2.9985 |
| N3 |
1.3647 |
2.3017 |
|
1.4692 |
2.0494 |
1.0145 |
2.0996 |
2.1046 |
2.1346 |
| C4 |
2.4567 |
2.8109 |
1.4692 |
| 3.4032 |
2.1612 |
1.0919 |
1.0935 |
1.0966 |
| H5 |
1.1038 |
2.0681 |
2.0494 |
3.4032 |
| 2.2845 |
4.1443 |
3.7120 |
3.8368 |
| H6 |
2.0659 |
3.1944 |
1.0145 |
2.1612 |
2.2845 |
| 2.3569 |
2.9405 |
2.8086 |
| H7 |
3.3399 |
3.8565 |
2.0996 |
1.0919 |
4.1443 |
2.3569 |
| 1.7828 |
1.7832 |
| H8 |
2.6788 |
2.6582 |
2.1046 |
1.0935 |
3.7120 |
2.9405 |
1.7828 |
| 1.7694 |
| H9 |
2.8689 |
2.9985 |
2.1346 |
1.0966 |
3.8368 |
2.8086 |
1.7832 |
1.7694 |
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Maximum atom distance is 4.1443Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.158 |
|
O2 |
C1 |
N3 |
124.260 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
119.803 |
|
O2 |
C1 |
H5 |
123.928 |
|
N3 |
C1 |
H5 |
111.812 |
|
N3 |
C4 |
H7 |
109.247 |
|
N3 |
C4 |
H8 |
109.544 |
|
N3 |
C4 |
H9 |
111.776 |
|
C4 |
N3 |
H6 |
119.828 |
|
H7 |
C4 |
H8 |
109.324 |
|
H7 |
C4 |
H9 |
109.133 |
|
H8 |
C4 |
H9 |
107.778 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.