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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
MP2=FULL/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8680 |
0.4600 |
0.0007 |
|
-0.8964 |
0.4019 |
0.0026 |
| O2 |
1.4079 |
-0.6826 |
0.0009 |
|
-1.3600 |
-0.7736 |
-0.0008 |
| N3 |
-0.4895 |
0.6690 |
-0.0043 |
|
0.4445 |
0.6998 |
-0.0022 |
| C4 |
-1.4384 |
-0.4593 |
0.0009 |
|
1.4655 |
-0.3638 |
-0.0012 |
| H5 |
1.4609 |
1.3885 |
-0.0019 |
|
-1.5490 |
1.2895 |
0.0035 |
| H6 |
-0.8412 |
1.6164 |
0.0304 |
|
0.7331 |
1.6681 |
0.0356 |
| H7 |
-2.4310 |
-0.0844 |
-0.2685 |
|
2.4312 |
0.0765 |
-0.2698 |
| H8 |
-1.1181 |
-1.2066 |
-0.7335 |
|
1.1945 |
-1.1280 |
-0.7381 |
| H9 |
-1.4852 |
-0.9407 |
0.9866 |
|
1.5445 |
-0.8444 |
0.9828 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2637 |
1.3735 |
2.4829 |
1.1017 |
2.0639 |
3.3545 |
2.6947 |
2.9107 |
| O2 |
1.2637 |
| 2.3296 |
2.8551 |
2.0718 |
3.2163 |
3.8946 |
2.6823 |
3.0673 |
| N3 |
1.3735 |
2.3296 |
|
1.4743 |
2.0789 |
1.0111 |
2.0993 |
2.1083 |
2.1365 |
| C4 |
2.4829 |
2.8551 |
1.4743 |
| 3.4381 |
2.1601 |
1.0948 |
1.0956 |
1.0980 |
| H5 |
1.1017 |
2.0718 |
2.0789 |
3.4381 |
| 2.3135 |
4.1699 |
3.7311 |
3.8836 |
| H6 |
2.0639 |
3.2163 |
1.0111 |
2.1601 |
2.3135 |
| 2.3473 |
2.9376 |
2.8050 |
| H7 |
3.3545 |
3.8946 |
2.0993 |
1.0948 |
4.1699 |
2.3473 |
| 1.7887 |
1.7897 |
| H8 |
2.6947 |
2.6823 |
2.1083 |
1.0956 |
3.7311 |
2.9376 |
1.7887 |
| 1.7789 |
| H9 |
2.9107 |
3.0673 |
2.1365 |
1.0980 |
3.8836 |
2.8050 |
1.7897 |
1.7789 |
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Maximum atom distance is 4.1699Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.307 |
|
O2 |
C1 |
N3 |
124.046 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
119.092 |
|
O2 |
C1 |
H5 |
122.149 |
|
N3 |
C1 |
H5 |
113.804 |
|
N3 |
C4 |
H7 |
108.698 |
|
N3 |
C4 |
H8 |
109.358 |
|
N3 |
C4 |
H9 |
111.482 |
|
C4 |
N3 |
H6 |
119.545 |
|
H7 |
C4 |
H8 |
109.492 |
|
H7 |
C4 |
H9 |
109.415 |
|
H8 |
C4 |
H9 |
108.375 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.