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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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6917 |
-0.8254 |
0.0000 |
|
-0.7745 |
0.7482 |
0.0000 |
| O2 |
0.2055 |
-1.9376 |
0.0000 |
|
-1.9183 |
0.3416 |
0.0000 |
| N3 |
0.0000 |
0.3451 |
0.0000 |
|
0.3443 |
-0.0243 |
0.0000 |
| C4 |
-1.4508 |
0.3400 |
0.0000 |
|
0.2369 |
-1.4711 |
0.0000 |
| C5 |
0.6716 |
1.6258 |
0.0000 |
|
1.6691 |
0.5553 |
0.0000 |
| H6 |
1.7832 |
-0.6572 |
0.0000 |
|
-0.5298 |
1.8251 |
0.0000 |
| H7 |
-1.7874 |
-0.6925 |
0.0000 |
|
-0.8168 |
-1.7342 |
0.0000 |
| H8 |
-1.8381 |
0.8485 |
0.8865 |
|
0.7168 |
-1.8933 |
0.8865 |
| H9 |
-1.8381 |
0.8485 |
-0.8865 |
|
0.7168 |
-1.8933 |
-0.8865 |
| H10 |
1.7499 |
1.4743 |
0.0000 |
|
1.5940 |
1.6416 |
0.0000 |
| H11 |
0.4057 |
2.2104 |
-0.8852 |
|
2.2335 |
0.2489 |
-0.8852 |
| H12 |
0.4057 |
2.2104 |
0.8852 |
|
2.2335 |
0.2489 |
0.8852 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2139 |
1.3596 |
2.4389 |
2.4513 |
1.1043 |
2.4827 |
3.1603 |
3.1603 |
2.5314 |
3.1751 |
3.1751 |
| O2 |
1.2139 |
| 2.2920 |
2.8161 |
3.5938 |
2.0319 |
2.3499 |
3.5671 |
3.5671 |
3.7451 |
4.2462 |
4.2462 |
| N3 |
1.3596 |
2.2920 |
|
1.4508 |
1.4461 |
2.0456 |
2.0668 |
2.1019 |
2.1019 |
2.0825 |
2.1041 |
2.1041 |
| C4 |
2.4389 |
2.8161 |
1.4508 |
| 2.4815 |
3.3842 |
1.0860 |
1.0929 |
1.0929 |
3.3957 |
2.7800 |
2.7800 |
| C5 |
2.4513 |
3.5938 |
1.4461 |
2.4815 |
| 2.5392 |
3.3796 |
2.7728 |
2.7728 |
1.0889 |
1.0936 |
1.0936 |
| H6 |
1.1043 |
2.0319 |
2.0456 |
3.3842 |
2.5392 |
| 3.5708 |
4.0208 |
4.0208 |
2.1317 |
3.3021 |
3.3021 |
| H7 |
2.4827 |
2.3499 |
2.0668 |
1.0860 |
3.3796 |
3.5708 |
| 1.7785 |
1.7785 |
4.1482 |
3.7444 |
3.7444 |
| H8 |
3.1603 |
3.5671 |
2.1019 |
1.0929 |
2.7728 |
4.0208 |
1.7785 |
| 1.7731 |
3.7485 |
3.1668 |
2.6248 |
| H9 |
3.1603 |
3.5671 |
2.1019 |
1.0929 |
2.7728 |
4.0208 |
1.7785 |
1.7731 |
| 3.7485 |
2.6248 |
3.1668 |
| H10 |
2.5314 |
3.7451 |
2.0825 |
3.3957 |
1.0889 |
2.1317 |
4.1482 |
3.7485 |
3.7485 |
| 1.7698 |
1.7698 |
| H11 |
3.1751 |
4.2462 |
2.1041 |
2.7800 |
1.0936 |
3.3021 |
3.7444 |
3.1668 |
2.6248 |
1.7698 |
| 1.7703 |
| H12 |
3.1751 |
4.2462 |
2.1041 |
2.7800 |
1.0936 |
3.3021 |
3.7444 |
2.6248 |
3.1668 |
1.7698 |
1.7703 |
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Maximum atom distance is 4.2462Å
between atoms O2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.379 |
|
C1 |
N3 |
C5 |
121.746 |
|
O2 |
C1 |
N3 |
125.803 |
|
C4 |
N3 |
C5 |
117.876 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
122.375 |
|
N3 |
C1 |
H6 |
111.822 |
|
N3 |
C4 |
H7 |
108.263 |
|
N3 |
C4 |
H8 |
110.655 |
|
N3 |
C4 |
H9 |
110.655 |
|
N3 |
C5 |
H10 |
109.672 |
|
N3 |
C5 |
H11 |
111.133 |
|
N3 |
C5 |
H12 |
111.133 |
|
H7 |
C4 |
H8 |
109.417 |
|
H7 |
C4 |
H9 |
109.417 |
|
H8 |
C4 |
H9 |
108.417 |
|
H10 |
C5 |
H11 |
108.368 |
|
H10 |
C5 |
H12 |
108.368 |
|
H11 |
C5 |
H12 |
108.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.