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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/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8599 |
0.4366 |
0.0128 |
|
-0.8865 |
0.3796 |
0.0154 |
| O2 |
1.3782 |
-0.6681 |
-0.0017 |
|
-1.3317 |
-0.7565 |
-0.0042 |
| N3 |
-0.4787 |
0.6601 |
-0.0583 |
|
0.4347 |
0.6901 |
-0.0554 |
| C4 |
-1.4174 |
-0.4449 |
0.0140 |
|
1.4434 |
-0.3516 |
0.0111 |
| H5 |
1.4428 |
1.3702 |
0.0519 |
|
-1.5290 |
1.2730 |
0.0592 |
| H6 |
-0.8026 |
1.5912 |
0.1446 |
|
0.6973 |
1.6394 |
0.1518 |
| H7 |
-2.4050 |
-0.0880 |
-0.2682 |
|
2.4054 |
0.0702 |
-0.2699 |
| H8 |
-1.1051 |
-1.2203 |
-0.6811 |
|
1.1817 |
-1.1424 |
-0.6876 |
| H9 |
-1.4587 |
-0.8790 |
1.0146 |
|
1.5137 |
-0.7869 |
1.0096 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2204 |
1.3590 |
2.4419 |
1.1013 |
2.0283 |
3.3187 |
2.6623 |
2.8478 |
| O2 |
1.2204 |
| 2.2837 |
2.8045 |
2.0400 |
3.1435 |
3.8367 |
2.6330 |
3.0208 |
| N3 |
1.3590 |
2.2837 |
|
1.4516 |
2.0515 |
1.0065 |
2.0771 |
2.0775 |
2.1167 |
| C4 |
2.4419 |
2.8045 |
1.4516 |
| 3.3878 |
2.1309 |
1.0873 |
1.0872 |
1.0916 |
| H5 |
1.1013 |
2.0400 |
2.0515 |
3.3878 |
| 2.2582 |
4.1273 |
3.7067 |
3.7953 |
| H6 |
2.0283 |
3.1435 |
1.0065 |
2.1309 |
2.2582 |
| 2.3575 |
2.9457 |
2.6999 |
| H7 |
3.3187 |
3.8367 |
2.0771 |
1.0873 |
4.1273 |
2.3575 |
| 1.7727 |
1.7796 |
| H8 |
2.6623 |
2.6330 |
2.0775 |
1.0872 |
3.7067 |
2.9457 |
1.7727 |
| 1.7655 |
| H9 |
2.8478 |
3.0208 |
2.1167 |
1.0916 |
3.7953 |
2.6999 |
1.7796 |
1.7655 |
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Maximum atom distance is 4.1273Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.610 |
|
O2 |
C1 |
N3 |
124.510 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
117.290 |
|
O2 |
C1 |
H5 |
122.886 |
|
N3 |
C1 |
H5 |
112.574 |
|
N3 |
C4 |
H7 |
108.939 |
|
N3 |
C4 |
H8 |
108.982 |
|
N3 |
C4 |
H9 |
111.891 |
|
C4 |
N3 |
H6 |
119.081 |
|
H7 |
C4 |
H8 |
109.218 |
|
H7 |
C4 |
H9 |
109.516 |
|
H8 |
C4 |
H9 |
108.258 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.