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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
PBEPBE/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7209 |
-0.8158 |
0.0000 |
|
-0.7621 |
0.7774 |
0.0000 |
O2 |
0.2233 |
-1.9614 |
0.0000 |
|
-1.9404 |
0.3631 |
0.0000 |
N3 |
0.0000 |
0.3622 |
0.0000 |
|
0.3612 |
-0.0259 |
0.0000 |
C4 |
-1.4688 |
0.2962 |
0.0000 |
|
0.1904 |
-1.4862 |
0.0000 |
C5 |
0.6489 |
1.6743 |
0.0000 |
|
1.7165 |
0.5275 |
0.0000 |
H6 |
1.8166 |
-0.6065 |
0.0000 |
|
-0.4750 |
1.8553 |
0.0000 |
H7 |
-1.7189 |
-0.7777 |
0.0000 |
|
-0.8987 |
-1.6589 |
0.0000 |
H8 |
-1.8844 |
0.7846 |
0.9006 |
|
0.6477 |
-1.9357 |
0.9006 |
H9 |
-1.8844 |
0.7846 |
-0.9006 |
|
0.6477 |
-1.9357 |
-0.9006 |
H10 |
1.7434 |
1.5289 |
0.0000 |
|
1.6497 |
1.6296 |
0.0000 |
H11 |
0.3677 |
2.2570 |
-0.8980 |
|
2.2775 |
0.2053 |
-0.8980 |
H12 |
0.3677 |
2.2570 |
0.8980 |
|
2.2775 |
0.2053 |
0.8980 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.2491 |
1.3810 |
2.4558 |
2.4911 |
1.1155 |
2.4401 |
3.1874 |
3.1874 |
2.5579 |
3.2207 |
3.2207 |
O2 |
1.2491 |
| 2.3343 |
2.8214 |
3.6606 |
2.0915 |
2.2745 |
3.5769 |
3.5769 |
3.8070 |
4.3154 |
4.3154 |
N3 |
1.3810 |
2.3343 |
|
1.4703 |
1.4639 |
2.0587 |
2.0625 |
2.1308 |
2.1308 |
2.0978 |
2.1288 |
2.1288 |
C4 |
2.4558 |
2.8214 |
1.4703 |
| 2.5267 |
3.4071 |
1.1027 |
1.1056 |
1.1056 |
3.4406 |
2.8326 |
2.8326 |
C5 |
2.4911 |
3.6606 |
1.4639 |
2.5267 |
| 2.5624 |
3.4087 |
2.8320 |
2.8320 |
1.1041 |
1.1068 |
1.1068 |
H6 |
1.1155 |
2.0915 |
2.0587 |
3.4071 |
2.5624 |
| 3.5396 |
4.0551 |
4.0551 |
2.1367 |
3.3325 |
3.3325 |
H7 |
2.4401 |
2.2745 |
2.0625 |
1.1027 |
3.4087 |
3.5396 |
| 1.8109 |
1.8109 |
4.1603 |
3.7908 |
3.7908 |
H8 |
3.1874 |
3.5769 |
2.1308 |
1.1056 |
2.8320 |
4.0551 |
1.8109 |
| 1.8012 |
3.8113 |
3.2365 |
2.6907 |
H9 |
3.1874 |
3.5769 |
2.1308 |
1.1056 |
2.8320 |
4.0551 |
1.8109 |
1.8012 |
| 3.8113 |
2.6907 |
3.2365 |
H10 |
2.5579 |
3.8070 |
2.0978 |
3.4406 |
1.1041 |
2.1367 |
4.1603 |
3.8113 |
3.8113 |
| 1.7970 |
1.7970 |
H11 |
3.2207 |
4.3154 |
2.1288 |
2.8326 |
1.1068 |
3.3325 |
3.7908 |
3.2365 |
2.6907 |
1.7970 |
| 1.7959 |
H12 |
3.2207 |
4.3154 |
2.1288 |
2.8326 |
1.1068 |
3.3325 |
3.7908 |
2.6907 |
3.2365 |
1.7970 |
1.7959 |
|
Maximum atom distance is 4.3154Å
between atoms O2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
C4 |
118.894 |
|
C1 |
N3 |
C5 |
122.220 |
O2 |
C1 |
N3 |
125.059 |
|
C4 |
N3 |
C5 |
118.886 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H6 |
124.287 |
|
N3 |
C1 |
H6 |
110.654 |
N3 |
C4 |
H7 |
105.682 |
|
N3 |
C4 |
H8 |
110.837 |
N3 |
C4 |
H9 |
110.837 |
|
N3 |
C5 |
H10 |
108.746 |
N3 |
C5 |
H11 |
111.055 |
|
N3 |
C5 |
H12 |
111.055 |
H7 |
C4 |
H8 |
110.179 |
|
H7 |
C4 |
H9 |
110.179 |
H8 |
C4 |
H9 |
109.093 |
|
H10 |
C5 |
H11 |
108.738 |
H10 |
C5 |
H12 |
108.738 |
|
H11 |
C5 |
H12 |
108.452 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.