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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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6893 |
-0.8230 |
0.0000 |
|
-0.8653 |
0.6354 |
0.0000 |
| O2 |
0.1950 |
-1.9316 |
0.0000 |
|
-1.9401 |
0.0712 |
0.0000 |
| N3 |
0.0000 |
0.3509 |
0.0000 |
|
0.3502 |
0.0224 |
0.0000 |
| C4 |
-1.4419 |
0.3338 |
0.0000 |
|
0.4252 |
-1.4176 |
0.0000 |
| C5 |
0.6718 |
1.6212 |
0.0000 |
|
1.5749 |
0.7740 |
0.0000 |
| H6 |
1.7904 |
-0.6475 |
0.0000 |
|
-0.7606 |
1.7453 |
0.0000 |
| H7 |
-1.7597 |
-0.7144 |
0.0000 |
|
-0.6005 |
-1.8017 |
0.0000 |
| H8 |
-1.8421 |
0.8391 |
0.8932 |
|
0.9550 |
-1.7847 |
0.8932 |
| H9 |
-1.8421 |
0.8391 |
-0.8932 |
|
0.9550 |
-1.7847 |
-0.8932 |
| H10 |
1.7576 |
1.4596 |
0.0000 |
|
1.3444 |
1.8473 |
0.0000 |
| H11 |
0.4105 |
2.2145 |
-0.8915 |
|
2.1838 |
0.5511 |
-0.8915 |
| H12 |
0.4105 |
2.2145 |
0.8915 |
|
2.1838 |
0.5511 |
0.8915 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2139 |
1.3613 |
2.4249 |
2.4442 |
1.1149 |
2.4514 |
3.1573 |
3.1573 |
2.5202 |
3.1778 |
3.1778 |
| O2 |
1.2139 |
| 2.2908 |
2.7949 |
3.5846 |
2.0480 |
2.3026 |
3.5530 |
3.5530 |
3.7339 |
4.2463 |
4.2463 |
| N3 |
1.3613 |
2.2908 |
|
1.4420 |
1.4370 |
2.0499 |
2.0570 |
2.1046 |
2.1046 |
2.0781 |
2.1062 |
2.1062 |
| C4 |
2.4249 |
2.7949 |
1.4420 |
| 2.4748 |
3.3779 |
1.0953 |
1.1015 |
1.1015 |
3.3918 |
2.7862 |
2.7862 |
| C5 |
2.4442 |
3.5846 |
1.4370 |
2.4748 |
| 2.5295 |
3.3714 |
2.7801 |
2.7801 |
1.0978 |
1.1023 |
1.1023 |
| H6 |
1.1149 |
2.0480 |
2.0499 |
3.3779 |
2.5295 |
| 3.5506 |
4.0252 |
4.0252 |
2.1074 |
3.3000 |
3.3000 |
| H7 |
2.4514 |
2.3026 |
2.0570 |
1.0953 |
3.3714 |
3.5506 |
| 1.7938 |
1.7938 |
4.1349 |
3.7527 |
3.7527 |
| H8 |
3.1573 |
3.5530 |
2.1046 |
1.1015 |
2.7801 |
4.0252 |
1.7938 |
| 1.7864 |
3.7604 |
3.1860 |
2.6393 |
| H9 |
3.1573 |
3.5530 |
2.1046 |
1.1015 |
2.7801 |
4.0252 |
1.7938 |
1.7864 |
| 3.7604 |
2.6393 |
3.1860 |
| H10 |
2.5202 |
3.7339 |
2.0781 |
3.3918 |
1.0978 |
2.1074 |
4.1349 |
3.7604 |
3.7604 |
| 1.7831 |
1.7831 |
| H11 |
3.1778 |
4.2463 |
2.1062 |
2.7862 |
1.1023 |
3.3000 |
3.7527 |
3.1860 |
2.6393 |
1.7831 |
| 1.7829 |
| H12 |
3.1778 |
4.2463 |
2.1062 |
2.7862 |
1.1023 |
3.3000 |
3.7527 |
2.6393 |
3.1860 |
1.7831 |
1.7829 |
|
Maximum atom distance is 4.2463Å
between atoms O2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
119.745 |
|
C1 |
N3 |
C5 |
121.705 |
|
O2 |
C1 |
N3 |
125.543 |
|
C4 |
N3 |
C5 |
118.550 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
123.088 |
|
N3 |
C1 |
H6 |
111.369 |
|
N3 |
C4 |
H7 |
107.544 |
|
N3 |
C4 |
H8 |
110.970 |
|
N3 |
C4 |
H9 |
110.970 |
|
N3 |
C5 |
H10 |
109.409 |
|
N3 |
C5 |
H11 |
111.409 |
|
N3 |
C5 |
H12 |
111.409 |
|
H7 |
C4 |
H8 |
109.486 |
|
H7 |
C4 |
H9 |
109.486 |
|
H8 |
C4 |
H9 |
108.370 |
|
H10 |
C5 |
H11 |
108.281 |
|
H10 |
C5 |
H12 |
108.281 |
|
H11 |
C5 |
H12 |
107.947 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.