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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
MP2/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6939 |
-0.8237 |
0.0000 |
|
-0.8714 |
0.6330 |
0.0000 |
| O2 |
0.2104 |
-1.9404 |
0.0000 |
|
-1.9505 |
0.0705 |
0.0000 |
| N3 |
0.0000 |
0.3443 |
0.0000 |
|
0.3434 |
0.0247 |
0.0000 |
| C4 |
-1.4472 |
0.3454 |
0.0000 |
|
0.4485 |
-1.4186 |
0.0000 |
| C5 |
0.6618 |
1.6231 |
0.0000 |
|
1.5714 |
0.7767 |
0.0000 |
| H6 |
1.7820 |
-0.6449 |
0.0000 |
|
-0.7712 |
1.7311 |
0.0000 |
| H7 |
-1.7795 |
-0.6868 |
0.0000 |
|
-0.5572 |
-1.8242 |
0.0000 |
| H8 |
-1.8297 |
0.8501 |
0.8874 |
|
0.9793 |
-1.7639 |
0.8874 |
| H9 |
-1.8297 |
0.8501 |
-0.8874 |
|
0.9793 |
-1.7639 |
-0.8874 |
| H10 |
1.7379 |
1.4700 |
0.0000 |
|
1.3414 |
1.8390 |
0.0000 |
| H11 |
0.3922 |
2.2026 |
-0.8848 |
|
2.1687 |
0.5494 |
-0.8848 |
| H12 |
0.3922 |
2.2026 |
0.8848 |
|
2.1687 |
0.5494 |
0.8848 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2169 |
1.3586 |
2.4395 |
2.4471 |
1.1027 |
2.4772 |
3.1556 |
3.1556 |
2.5201 |
3.1674 |
3.1674 |
| O2 |
1.2169 |
| 2.2944 |
2.8236 |
3.5920 |
2.0368 |
2.3518 |
3.5688 |
3.5688 |
3.7369 |
4.2403 |
4.2403 |
| N3 |
1.3586 |
2.2944 |
|
1.4472 |
1.4400 |
2.0381 |
2.0566 |
2.0955 |
2.0955 |
2.0706 |
2.0952 |
2.0952 |
| C4 |
2.4395 |
2.8236 |
1.4472 |
| 2.4659 |
3.3776 |
1.0844 |
1.0901 |
1.0901 |
3.3778 |
2.7596 |
2.7596 |
| C5 |
2.4471 |
3.5920 |
1.4400 |
2.4659 |
| 2.5295 |
3.3609 |
2.7555 |
2.7555 |
1.0869 |
1.0915 |
1.0915 |
| H6 |
1.1027 |
2.0368 |
2.0381 |
3.3776 |
2.5295 |
| 3.5617 |
4.0083 |
4.0083 |
2.1153 |
3.2897 |
3.2897 |
| H7 |
2.4772 |
2.3518 |
2.0566 |
1.0844 |
3.3609 |
3.5617 |
| 1.7754 |
1.7754 |
4.1260 |
3.7213 |
3.7213 |
| H8 |
3.1556 |
3.5688 |
2.0955 |
1.0901 |
2.7555 |
4.0083 |
1.7754 |
| 1.7747 |
3.7282 |
3.1475 |
2.6012 |
| H9 |
3.1556 |
3.5688 |
2.0955 |
1.0901 |
2.7555 |
4.0083 |
1.7754 |
1.7747 |
| 3.7282 |
2.6012 |
3.1475 |
| H10 |
2.5201 |
3.7369 |
2.0706 |
3.3778 |
1.0869 |
2.1153 |
4.1260 |
3.7282 |
3.7282 |
| 1.7693 |
1.7693 |
| H11 |
3.1674 |
4.2403 |
2.0952 |
2.7596 |
1.0915 |
3.2897 |
3.7213 |
3.1475 |
2.6012 |
1.7693 |
| 1.7695 |
| H12 |
3.1674 |
4.2403 |
2.0952 |
2.7596 |
1.0915 |
3.2897 |
3.7213 |
2.6012 |
3.1475 |
1.7693 |
1.7695 |
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Maximum atom distance is 4.2403Å
between atoms O2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.760 |
|
C1 |
N3 |
C5 |
121.922 |
|
O2 |
C1 |
N3 |
125.871 |
|
C4 |
N3 |
C5 |
117.318 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
122.748 |
|
N3 |
C1 |
H6 |
111.380 |
|
N3 |
C4 |
H7 |
107.799 |
|
N3 |
C4 |
H8 |
110.565 |
|
N3 |
C4 |
H9 |
110.565 |
|
N3 |
C5 |
H10 |
109.264 |
|
N3 |
C5 |
H11 |
110.976 |
|
N3 |
C5 |
H12 |
110.976 |
|
H7 |
C4 |
H8 |
109.460 |
|
H7 |
C4 |
H9 |
109.460 |
|
H8 |
C4 |
H9 |
108.971 |
|
H10 |
C5 |
H11 |
108.623 |
|
H10 |
C5 |
H12 |
108.623 |
|
H11 |
C5 |
H12 |
108.316 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.