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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8634 |
0.4169 |
0.0042 |
|
0.8878 |
-0.3619 |
0.0042 |
| O2 |
1.3718 |
-0.6591 |
0.0002 |
|
1.3278 |
0.7438 |
0.0002 |
| N3 |
-0.4584 |
0.6444 |
-0.0251 |
|
-0.4171 |
-0.6718 |
-0.0251 |
| C4 |
-1.4307 |
-0.4257 |
0.0060 |
|
-1.4545 |
0.3352 |
0.0060 |
| H5 |
1.4528 |
1.3345 |
0.0237 |
|
1.5335 |
-1.2408 |
0.0238 |
| H6 |
-0.7667 |
1.5790 |
0.0718 |
|
-0.6662 |
-1.6240 |
0.0718 |
| H7 |
-2.3835 |
-0.0445 |
-0.3319 |
|
-2.3816 |
-0.1050 |
-0.3319 |
| H8 |
-1.1165 |
-1.2199 |
-0.6526 |
|
-1.1907 |
1.1475 |
-0.6526 |
| H9 |
-1.5481 |
-0.8343 |
1.0024 |
|
-1.5974 |
0.7357 |
1.0023 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.1900 |
1.3415 |
2.4439 |
1.0907 |
2.0031 |
3.2967 |
2.6514 |
2.8944 |
| O2 |
1.1900 |
| 2.2471 |
2.8122 |
1.9953 |
3.0964 |
3.8198 |
2.6329 |
3.0921 |
| N3 |
1.3415 |
2.2471 |
|
1.4461 |
2.0325 |
0.9890 |
2.0676 |
2.0742 |
2.1047 |
| C4 |
2.4439 |
2.8122 |
1.4461 |
| 3.3782 |
2.1128 |
1.0805 |
1.0785 |
1.0833 |
| H5 |
1.0907 |
1.9953 |
2.0325 |
3.3782 |
| 2.2334 |
4.0921 |
3.6855 |
3.8297 |
| H6 |
2.0031 |
3.0964 |
0.9890 |
2.1128 |
2.2334 |
| 2.3266 |
2.9122 |
2.7020 |
| H7 |
3.2967 |
3.8198 |
2.0676 |
1.0805 |
4.0921 |
2.3266 |
| 1.7578 |
1.7613 |
| H8 |
2.6514 |
2.6329 |
2.0742 |
1.0785 |
3.6855 |
2.9122 |
1.7578 |
| 1.7532 |
| H9 |
2.8944 |
3.0921 |
2.1047 |
1.0833 |
3.8297 |
2.7020 |
1.7613 |
1.7532 |
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Maximum atom distance is 4.0921Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
122.444 |
|
O2 |
C1 |
N3 |
125.042 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
117.730 |
|
O2 |
C1 |
H5 |
121.995 |
|
N3 |
C1 |
H5 |
112.961 |
|
N3 |
C4 |
H7 |
108.974 |
|
N3 |
C4 |
H8 |
109.625 |
|
N3 |
C4 |
H9 |
111.831 |
|
C4 |
N3 |
H6 |
119.182 |
|
H7 |
C4 |
H8 |
109.008 |
|
H7 |
C4 |
H9 |
108.972 |
|
H8 |
C4 |
H9 |
108.386 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.