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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
TPSSh/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8657 |
0.4359 |
0.0050 |
|
-0.8919 |
0.3793 |
0.0072 |
| O2 |
1.3777 |
-0.6719 |
-0.0006 |
|
-1.3317 |
-0.7590 |
-0.0025 |
| N3 |
-0.4732 |
0.6596 |
-0.0202 |
|
0.4298 |
0.6887 |
-0.0178 |
| C4 |
-1.4252 |
-0.4431 |
0.0048 |
|
1.4507 |
-0.3507 |
0.0023 |
| H5 |
1.4576 |
1.3684 |
0.0166 |
|
-1.5424 |
1.2719 |
0.0227 |
| H6 |
-0.8063 |
1.6086 |
0.0561 |
|
0.7013 |
1.6568 |
0.0620 |
| H7 |
-2.4199 |
-0.0575 |
-0.2192 |
|
2.4185 |
0.0989 |
-0.2207 |
| H8 |
-1.1455 |
-1.1816 |
-0.7472 |
|
1.2184 |
-1.1027 |
-0.7525 |
| H9 |
-1.4386 |
-0.9363 |
0.9811 |
|
1.4965 |
-0.8458 |
0.9766 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2204 |
1.3577 |
2.4537 |
1.1046 |
2.0429 |
3.3300 |
2.6883 |
2.8540 |
| O2 |
1.2204 |
| 2.2801 |
2.8122 |
2.0419 |
3.1581 |
3.8532 |
2.6802 |
2.9942 |
| N3 |
1.3577 |
2.2801 |
|
1.4570 |
2.0570 |
1.0087 |
2.0842 |
2.0906 |
2.1169 |
| C4 |
2.4537 |
2.8122 |
1.4570 |
| 3.4047 |
2.1437 |
1.0902 |
1.0905 |
1.0938 |
| H5 |
1.1046 |
2.0419 |
2.0570 |
3.4047 |
| 2.2769 |
4.1381 |
3.7231 |
3.8248 |
| H6 |
2.0429 |
3.1581 |
1.0087 |
2.1437 |
2.2769 |
| 2.3357 |
2.9233 |
2.7806 |
| H7 |
3.3300 |
3.8532 |
2.0842 |
1.0902 |
4.1381 |
2.3357 |
| 1.7795 |
1.7821 |
| H8 |
2.6883 |
2.6802 |
2.0906 |
1.0905 |
3.7231 |
2.9233 |
1.7795 |
| 1.7701 |
| H9 |
2.8540 |
2.9942 |
2.1169 |
1.0938 |
3.8248 |
2.7806 |
1.7821 |
1.7701 |
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Maximum atom distance is 4.1381Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.284 |
|
O2 |
C1 |
N3 |
124.281 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.641 |
|
O2 |
C1 |
H5 |
122.791 |
|
N3 |
C1 |
H5 |
112.922 |
|
N3 |
C4 |
H7 |
108.962 |
|
N3 |
C4 |
H8 |
109.459 |
|
N3 |
C4 |
H9 |
111.379 |
|
C4 |
N3 |
H6 |
119.670 |
|
H7 |
C4 |
H8 |
109.385 |
|
H7 |
C4 |
H9 |
109.371 |
|
H8 |
C4 |
H9 |
108.260 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.