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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=FULL/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8669 |
0.4508 |
0.0005 |
|
-0.8948 |
0.3925 |
0.0022 |
| O2 |
1.4056 |
-0.6768 |
0.0013 |
|
-1.3579 |
-0.7681 |
-0.0002 |
| N3 |
-0.4853 |
0.6639 |
-0.0124 |
|
0.4404 |
0.6945 |
-0.0106 |
| C4 |
-1.4376 |
-0.4520 |
0.0026 |
|
1.4643 |
-0.3561 |
0.0006 |
| H5 |
1.4513 |
1.3838 |
0.0081 |
|
-1.5395 |
1.2849 |
0.0130 |
| H6 |
-0.8281 |
1.6102 |
0.0494 |
|
0.7200 |
1.6612 |
0.0540 |
| H7 |
-2.4370 |
-0.0745 |
-0.2194 |
|
2.4365 |
0.0873 |
-0.2206 |
| H8 |
-1.1570 |
-1.1880 |
-0.7541 |
|
1.2324 |
-1.1067 |
-0.7582 |
| H9 |
-1.4529 |
-0.9574 |
0.9741 |
|
1.5135 |
-0.8623 |
0.9705 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2496 |
1.3689 |
2.4751 |
1.1010 |
2.0542 |
3.3526 |
2.7113 |
2.8831 |
| O2 |
1.2496 |
| 2.3180 |
2.8521 |
2.0611 |
3.1972 |
3.8958 |
2.7201 |
3.0325 |
| N3 |
1.3689 |
2.3180 |
|
1.4671 |
2.0662 |
1.0084 |
2.0970 |
2.1049 |
2.1302 |
| C4 |
2.4751 |
2.8521 |
1.4671 |
| 3.4229 |
2.1510 |
1.0911 |
1.0923 |
1.0952 |
| H5 |
1.1010 |
2.0611 |
2.0662 |
3.4229 |
| 2.2910 |
4.1591 |
3.7414 |
3.8534 |
| H6 |
2.0542 |
3.1972 |
1.0084 |
2.1510 |
2.2910 |
| 2.3451 |
2.9298 |
2.7996 |
| H7 |
3.3526 |
3.8958 |
2.0970 |
1.0911 |
4.1591 |
2.3451 |
| 1.7789 |
1.7811 |
| H8 |
2.7113 |
2.7201 |
2.1049 |
1.0923 |
3.7414 |
2.9298 |
1.7789 |
| 1.7684 |
| H9 |
2.8831 |
3.0325 |
2.1302 |
1.0952 |
3.8534 |
2.7996 |
1.7811 |
1.7684 |
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Maximum atom distance is 4.1591Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.512 |
|
O2 |
C1 |
N3 |
124.493 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
118.768 |
|
O2 |
C1 |
H5 |
122.400 |
|
N3 |
C1 |
H5 |
113.107 |
|
N3 |
C4 |
H7 |
109.228 |
|
N3 |
C4 |
H8 |
109.794 |
|
N3 |
C4 |
H9 |
111.659 |
|
C4 |
N3 |
H6 |
119.507 |
|
H7 |
C4 |
H8 |
109.121 |
|
H7 |
C4 |
H9 |
109.107 |
|
H8 |
C4 |
H9 |
107.890 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.