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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
QCISD(T)/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.8704 |
0.4417 |
0.0060 |
|
-0.8962 |
-0.3867 |
0.0060 |
| O2 |
-1.3861 |
-0.6776 |
-0.0004 |
|
-1.3413 |
0.7625 |
-0.0004 |
| N3 |
0.4798 |
0.6657 |
-0.0295 |
|
0.4374 |
-0.6942 |
-0.0296 |
| C4 |
1.4312 |
-0.4485 |
0.0070 |
|
1.4563 |
0.3585 |
0.0071 |
| H5 |
-1.4653 |
1.3830 |
0.0256 |
|
-1.5485 |
-1.2892 |
0.0254 |
| H6 |
0.8093 |
1.6174 |
0.0798 |
|
0.7071 |
-1.6646 |
0.0797 |
| H7 |
1.1443 |
-1.1975 |
-0.7490 |
|
1.2166 |
1.1240 |
-0.7489 |
| H8 |
2.4372 |
-0.0619 |
-0.2220 |
|
2.4363 |
-0.0899 |
-0.2220 |
| H9 |
1.4405 |
-0.9394 |
0.9973 |
|
1.4962 |
0.8479 |
0.9974 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2324 |
1.3691 |
2.4677 |
1.1138 |
2.0516 |
2.7048 |
3.3534 |
2.8688 |
| O2 |
1.2324 |
| 2.2993 |
2.8266 |
2.0623 |
3.1770 |
2.6896 |
3.8789 |
3.0090 |
| N3 |
1.3691 |
2.2993 |
|
1.4655 |
2.0739 |
1.0131 |
2.1049 |
2.0971 |
2.1339 |
| C4 |
2.4677 |
2.8266 |
1.4655 |
| 3.4270 |
2.1587 |
1.1022 |
1.1018 |
1.1053 |
| H5 |
1.1138 |
2.0623 |
2.0739 |
3.4270 |
| 2.2873 |
3.7509 |
4.1687 |
3.8447 |
| H6 |
2.0516 |
3.1770 |
1.0131 |
2.1587 |
2.2873 |
| 2.9534 |
2.3582 |
2.7888 |
| H7 |
2.7048 |
2.6896 |
2.1049 |
1.1022 |
3.7509 |
2.9534 |
| 1.7997 |
1.7899 |
| H8 |
3.3534 |
3.8789 |
2.0971 |
1.1018 |
4.1687 |
2.3582 |
1.7997 |
| 1.8028 |
| H9 |
2.8688 |
3.0090 |
2.1339 |
1.1053 |
3.8447 |
2.7888 |
1.7899 |
1.8028 |
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Maximum atom distance is 4.1687Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.011 |
|
O2 |
C1 |
N3 |
124.137 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.143 |
|
O2 |
C1 |
H5 |
122.970 |
|
N3 |
C1 |
H5 |
112.887 |
|
N3 |
C4 |
H7 |
109.300 |
|
N3 |
C4 |
H8 |
108.713 |
|
N3 |
C4 |
H9 |
111.439 |
|
C4 |
N3 |
H6 |
120.021 |
|
H7 |
C4 |
H8 |
109.479 |
|
H7 |
C4 |
H9 |
108.353 |
|
H8 |
C4 |
H9 |
109.536 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.