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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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Geometry for C3H7NO (dimethylformamide)
1A' CS
1910171554
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 INChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7150 |
-0.8151 |
0.0000 |
|
-0.8716 |
0.6449 |
0.0000 |
| O2 |
0.2288 |
-1.9531 |
0.0000 |
|
-1.9653 |
0.0659 |
0.0000 |
| N3 |
0.0000 |
0.3438 |
0.0000 |
|
0.3426 |
0.0285 |
0.0000 |
| C4 |
-1.4669 |
0.3215 |
0.0000 |
|
0.4421 |
-1.4351 |
0.0000 |
| C5 |
0.6538 |
1.6532 |
0.0000 |
|
1.5932 |
0.7888 |
0.0000 |
| H6 |
1.7913 |
-0.6654 |
0.0000 |
|
-0.8117 |
1.7299 |
0.0000 |
| H7 |
-1.8062 |
-0.7027 |
0.0000 |
|
-0.5504 |
-1.8583 |
0.0000 |
| H8 |
-1.8512 |
0.8249 |
0.8834 |
|
0.9757 |
-1.7763 |
0.8834 |
| H9 |
-1.8512 |
0.8249 |
-0.8834 |
|
0.9757 |
-1.7763 |
-0.8834 |
| H10 |
1.7312 |
1.5352 |
0.0000 |
|
1.3863 |
1.8526 |
0.0000 |
| H11 |
0.3719 |
2.2218 |
-0.8819 |
|
2.1832 |
0.5550 |
-0.8819 |
| H12 |
0.3719 |
2.2218 |
0.8819 |
|
2.1832 |
0.5550 |
0.8819 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2375 |
1.3617 |
2.4602 |
2.4690 |
1.0866 |
2.5237 |
3.1710 |
3.1710 |
2.5606 |
3.1809 |
3.1809 |
| O2 |
1.2375 |
| 2.3082 |
2.8371 |
3.6312 |
2.0248 |
2.3884 |
3.5810 |
3.5810 |
3.7981 |
4.2694 |
4.2694 |
| N3 |
1.3617 |
2.3082 |
|
1.4670 |
1.4636 |
2.0560 |
2.0874 |
2.1068 |
2.1068 |
2.1016 |
2.1078 |
2.1078 |
| C4 |
2.4602 |
2.8371 |
1.4670 |
| 2.5042 |
3.4044 |
1.0789 |
1.0869 |
1.0869 |
3.4207 |
2.7875 |
2.7875 |
| C5 |
2.4690 |
3.6312 |
1.4636 |
2.5042 |
| 2.5825 |
3.4062 |
2.7823 |
2.7823 |
1.0838 |
1.0865 |
1.0865 |
| H6 |
1.0866 |
2.0248 |
2.0560 |
3.4044 |
2.5825 |
| 3.5977 |
4.0335 |
4.0335 |
2.2014 |
3.3359 |
3.3359 |
| H7 |
2.5237 |
2.3884 |
2.0874 |
1.0789 |
3.4062 |
3.5977 |
| 1.7652 |
1.7652 |
4.1859 |
3.7516 |
3.7516 |
| H8 |
3.1710 |
3.5810 |
2.1068 |
1.0869 |
2.7823 |
4.0335 |
1.7652 |
| 1.7667 |
3.7574 |
3.1637 |
2.6255 |
| H9 |
3.1710 |
3.5810 |
2.1068 |
1.0869 |
2.7823 |
4.0335 |
1.7652 |
1.7667 |
| 3.7574 |
2.6255 |
3.1637 |
| H10 |
2.5606 |
3.7981 |
2.1016 |
3.4207 |
1.0838 |
2.2014 |
4.1859 |
3.7574 |
3.7574 |
| 1.7598 |
1.7598 |
| H11 |
3.1809 |
4.2694 |
2.1078 |
2.7875 |
1.0865 |
3.3359 |
3.7516 |
3.1637 |
2.6255 |
1.7598 |
| 1.7638 |
| H12 |
3.1809 |
4.2694 |
2.1078 |
2.7875 |
1.0865 |
3.3359 |
3.7516 |
2.6255 |
3.1637 |
1.7598 |
1.7638 |
|
Maximum atom distance is 4.2694Å
between atoms O2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.804 |
|
C1 |
N3 |
C5 |
121.790 |
|
O2 |
C1 |
N3 |
125.188 |
|
C4 |
N3 |
C5 |
117.406 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
121.056 |
|
N3 |
C1 |
H6 |
113.756 |
|
N3 |
C4 |
H7 |
109.201 |
|
N3 |
C4 |
H8 |
110.271 |
|
N3 |
C4 |
H9 |
110.271 |
|
N3 |
C5 |
H10 |
110.288 |
|
N3 |
C5 |
H11 |
110.625 |
|
N3 |
C5 |
H12 |
110.625 |
|
H7 |
C4 |
H8 |
109.177 |
|
H7 |
C4 |
H9 |
109.177 |
|
H8 |
C4 |
H9 |
108.721 |
|
H10 |
C5 |
H11 |
108.354 |
|
H10 |
C5 |
H12 |
108.354 |
|
H11 |
C5 |
H12 |
108.521 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.