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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/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8655 |
0.4298 |
0.0088 |
|
-0.8916 |
0.3728 |
0.0113 |
| O2 |
1.3924 |
-0.6643 |
-0.0011 |
|
-1.3464 |
-0.7531 |
-0.0036 |
| N3 |
-0.4777 |
0.6547 |
-0.0387 |
|
0.4342 |
0.6845 |
-0.0359 |
| C4 |
-1.4350 |
-0.4396 |
0.0093 |
|
1.4605 |
-0.3457 |
0.0065 |
| H5 |
1.4495 |
1.3709 |
0.0355 |
|
-1.5352 |
1.2739 |
0.0427 |
| H6 |
-0.8025 |
1.5966 |
0.1018 |
|
0.6974 |
1.6448 |
0.1089 |
| H7 |
-2.3427 |
-0.1566 |
-0.5316 |
|
2.3475 |
-0.0019 |
-0.5335 |
| H8 |
-0.9853 |
-1.3088 |
-0.4736 |
|
1.0677 |
-1.2399 |
-0.4803 |
| H9 |
-1.6973 |
-0.7125 |
1.0395 |
|
1.7408 |
-0.6059 |
1.0353 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2144 |
1.3628 |
2.4593 |
1.1079 |
2.0377 |
3.3058 |
2.5848 |
2.9893 |
| O2 |
1.2144 |
| 2.2888 |
2.8363 |
2.0363 |
3.1528 |
3.8066 |
2.5084 |
3.2606 |
| N3 |
1.3628 |
2.2888 |
|
1.4547 |
2.0573 |
1.0062 |
2.0927 |
2.0742 |
2.1259 |
| C4 |
2.4593 |
2.8363 |
1.4547 |
| 3.4057 |
2.1342 |
1.0939 |
1.0913 |
1.0975 |
| H5 |
1.1079 |
2.0363 |
2.0573 |
3.4057 |
| 2.2642 |
4.1274 |
3.6563 |
3.9053 |
| H6 |
2.0377 |
3.1528 |
1.0062 |
2.1342 |
2.2642 |
| 2.4181 |
2.9675 |
2.6481 |
| H7 |
3.3058 |
3.8066 |
2.0927 |
1.0939 |
4.1274 |
2.4181 |
| 1.7814 |
1.7872 |
| H8 |
2.5848 |
2.5084 |
2.0742 |
1.0913 |
3.6563 |
2.9675 |
1.7814 |
| 1.7754 |
| H9 |
2.9893 |
3.2606 |
2.1259 |
1.0975 |
3.9053 |
2.6481 |
1.7872 |
1.7754 |
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Maximum atom distance is 4.1274Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
121.554 |
|
O2 |
C1 |
N3 |
125.172 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
117.892 |
|
O2 |
C1 |
H5 |
122.469 |
|
N3 |
C1 |
H5 |
112.346 |
|
N3 |
C4 |
H7 |
109.574 |
|
N3 |
C4 |
H8 |
108.266 |
|
N3 |
C4 |
H9 |
112.047 |
|
C4 |
N3 |
H6 |
119.155 |
|
H7 |
C4 |
H8 |
109.215 |
|
H7 |
C4 |
H9 |
109.277 |
|
H8 |
C4 |
H9 |
108.411 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.