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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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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/6-311G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.8616 |
0.4378 |
0.0042 |
|
-0.8896 |
0.3770 |
0.0237 |
O2 |
1.3694 |
-0.6716 |
-0.0002 |
|
-1.3201 |
-0.7639 |
-0.0185 |
N3 |
-0.4759 |
0.6619 |
-0.0228 |
|
0.4292 |
0.6935 |
-0.0010 |
C4 |
-1.4128 |
-0.4458 |
0.0056 |
|
1.4401 |
-0.3474 |
-0.0166 |
H5 |
1.4507 |
1.3711 |
0.0208 |
|
-1.5412 |
1.2663 |
0.0765 |
H6 |
-0.8088 |
1.6069 |
0.0646 |
|
0.6970 |
1.6555 |
0.1191 |
H7 |
-2.4124 |
-0.0666 |
-0.2070 |
|
2.4098 |
0.1071 |
-0.2197 |
H8 |
-1.1341 |
-1.1776 |
-0.7538 |
|
1.2072 |
-1.0690 |
-0.8007 |
H9 |
-1.4120 |
-0.9461 |
0.9779 |
|
1.4802 |
-0.8809 |
0.9371 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.2201 |
1.3564 |
2.4400 |
1.1038 |
2.0398 |
3.3194 |
2.6771 |
2.8342 |
O2 |
1.2201 |
| 2.2769 |
2.7914 |
2.0444 |
3.1529 |
3.8356 |
2.6631 |
2.9612 |
N3 |
1.3564 |
2.2769 |
|
1.4510 |
2.0534 |
1.0058 |
2.0772 |
2.0860 |
2.1127 |
C4 |
2.4400 |
2.7914 |
1.4510 |
| 3.3913 |
2.1406 |
1.0900 |
1.0908 |
1.0935 |
H5 |
1.1038 |
2.0444 |
2.0534 |
3.3913 |
| 2.2722 |
4.1282 |
3.7117 |
3.8053 |
H6 |
2.0398 |
3.1529 |
1.0058 |
2.1406 |
2.2722 |
| 2.3337 |
2.9205 |
2.7778 |
H7 |
3.3194 |
3.8356 |
2.0772 |
1.0900 |
4.1282 |
2.3337 |
| 1.7797 |
1.7828 |
H8 |
2.6771 |
2.6631 |
2.0860 |
1.0908 |
3.7117 |
2.9205 |
1.7797 |
| 1.7691 |
H9 |
2.8342 |
2.9612 |
2.1127 |
1.0935 |
3.8053 |
2.7778 |
1.7828 |
1.7691 |
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Maximum atom distance is 4.1282Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
C4 |
120.674 |
|
O2 |
C1 |
N3 |
124.098 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H6 |
118.677 |
|
O2 |
C1 |
H5 |
123.143 |
N3 |
C1 |
H5 |
112.757 |
|
N3 |
C4 |
H7 |
108.829 |
N3 |
C4 |
H8 |
109.482 |
|
N3 |
C4 |
H9 |
111.479 |
C4 |
N3 |
H6 |
120.124 |
|
H7 |
C4 |
H8 |
109.383 |
H7 |
C4 |
H9 |
109.468 |
|
H8 |
C4 |
H9 |
108.174 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.