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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
B2PLYP/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8662 |
0.4376 |
0.0045 |
|
-0.8924 |
0.3813 |
0.0068 |
| O2 |
1.3758 |
-0.6746 |
-0.0004 |
|
-1.3299 |
-0.7613 |
-0.0026 |
| N3 |
-0.4744 |
0.6613 |
-0.0218 |
|
0.4311 |
0.6904 |
-0.0192 |
| C4 |
-1.4219 |
-0.4432 |
0.0051 |
|
1.4473 |
-0.3513 |
0.0025 |
| H5 |
1.4575 |
1.3809 |
0.0207 |
|
-1.5429 |
1.2847 |
0.0274 |
| H6 |
-0.8072 |
1.6132 |
0.0600 |
|
0.7024 |
1.6613 |
0.0664 |
| H7 |
-2.4262 |
-0.0595 |
-0.2167 |
|
2.4249 |
0.0968 |
-0.2182 |
| H8 |
-1.1417 |
-1.1883 |
-0.7525 |
|
1.2149 |
-1.1096 |
-0.7581 |
| H9 |
-1.4340 |
-0.9450 |
0.9862 |
|
1.4923 |
-0.8554 |
0.9814 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2235 |
1.3594 |
2.4517 |
1.1134 |
2.0458 |
3.3371 |
2.6923 |
2.8576 |
| O2 |
1.2235 |
| 2.2823 |
2.8073 |
2.0573 |
3.1629 |
3.8576 |
2.6773 |
2.9903 |
| N3 |
1.3594 |
2.2823 |
|
1.4554 |
2.0620 |
1.0117 |
2.0898 |
2.0977 |
2.1253 |
| C4 |
2.4517 |
2.8073 |
1.4554 |
| 3.4086 |
2.1470 |
1.0978 |
1.0989 |
1.1020 |
| H5 |
1.1134 |
2.0573 |
2.0620 |
3.4086 |
| 2.2770 |
4.1490 |
3.7356 |
3.8344 |
| H6 |
2.0458 |
3.1629 |
1.0117 |
2.1470 |
2.2770 |
| 2.3442 |
2.9360 |
2.7919 |
| H7 |
3.3371 |
3.8576 |
2.0898 |
1.0978 |
4.1490 |
2.3442 |
| 1.7919 |
1.7932 |
| H8 |
2.6923 |
2.6773 |
2.0977 |
1.0989 |
3.7356 |
2.9360 |
1.7919 |
| 1.7797 |
| H9 |
2.8576 |
2.9903 |
2.1253 |
1.1020 |
3.8344 |
2.7919 |
1.7932 |
1.7797 |
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Maximum atom distance is 4.1490Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.116 |
|
O2 |
C1 |
N3 |
124.077 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.534 |
|
O2 |
C1 |
H5 |
123.299 |
|
N3 |
C1 |
H5 |
112.622 |
|
N3 |
C4 |
H7 |
109.063 |
|
N3 |
C4 |
H8 |
109.624 |
|
N3 |
C4 |
H9 |
111.664 |
|
C4 |
N3 |
H6 |
119.891 |
|
H7 |
C4 |
H8 |
109.322 |
|
H7 |
C4 |
H9 |
109.207 |
|
H8 |
C4 |
H9 |
107.928 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.