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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/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7053 |
-0.8309 |
0.0000 |
|
-0.8819 |
0.6404 |
0.0000 |
| O2 |
0.2093 |
-1.9713 |
0.0000 |
|
-1.9815 |
0.0593 |
0.0000 |
| N3 |
0.0000 |
0.3513 |
0.0000 |
|
0.3503 |
0.0266 |
0.0000 |
| C4 |
-1.4654 |
0.3455 |
0.0000 |
|
0.4556 |
-1.4350 |
0.0000 |
| C5 |
0.6720 |
1.6496 |
0.0000 |
|
1.5939 |
0.7950 |
0.0000 |
| H6 |
1.8050 |
-0.6597 |
0.0000 |
|
-0.7945 |
1.7499 |
0.0000 |
| H7 |
-1.8041 |
-0.7001 |
0.0000 |
|
-0.5614 |
-1.8520 |
0.0000 |
| H8 |
-1.8468 |
0.8627 |
0.9002 |
|
1.0002 |
-1.7761 |
0.9002 |
| H9 |
-1.8468 |
0.8627 |
-0.9002 |
|
1.0002 |
-1.7761 |
-0.9002 |
| H10 |
1.7636 |
1.4988 |
0.0000 |
|
1.3608 |
1.8721 |
0.0000 |
| H11 |
0.3917 |
2.2307 |
-0.8986 |
|
2.1947 |
0.5596 |
-0.8986 |
| H12 |
0.3917 |
2.2307 |
0.8986 |
|
2.1947 |
0.5596 |
0.8986 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2436 |
1.3766 |
2.4690 |
2.4807 |
1.1129 |
2.5129 |
3.1924 |
3.1924 |
2.5587 |
3.2061 |
3.2061 |
| O2 |
1.2436 |
| 2.3320 |
2.8587 |
3.6503 |
2.0656 |
2.3812 |
3.6151 |
3.6151 |
3.8022 |
4.3009 |
4.3009 |
| N3 |
1.3766 |
2.3320 |
|
1.4654 |
1.4619 |
2.0689 |
2.0881 |
2.1172 |
2.1172 |
2.1040 |
2.1197 |
2.1197 |
| C4 |
2.4690 |
2.8587 |
1.4654 |
| 2.5038 |
3.4215 |
1.0991 |
1.1060 |
1.1060 |
3.4287 |
2.7947 |
2.7947 |
| C5 |
2.4807 |
3.6503 |
1.4619 |
2.5038 |
| 2.5722 |
3.4135 |
2.7881 |
2.7881 |
1.1020 |
1.1063 |
1.1063 |
| H6 |
1.1129 |
2.0656 |
2.0689 |
3.4215 |
2.5722 |
| 3.6094 |
4.0575 |
4.0575 |
2.1588 |
3.3406 |
3.3406 |
| H7 |
2.5129 |
2.3812 |
2.0881 |
1.0991 |
3.4135 |
3.6094 |
| 1.8040 |
1.8040 |
4.1908 |
3.7708 |
3.7708 |
| H8 |
3.1924 |
3.6151 |
2.1172 |
1.1060 |
2.7881 |
4.0575 |
1.8040 |
| 1.8004 |
3.7748 |
3.1809 |
2.6234 |
| H9 |
3.1924 |
3.6151 |
2.1172 |
1.1060 |
2.7881 |
4.0575 |
1.8040 |
1.8004 |
| 3.7748 |
2.6234 |
3.1809 |
| H10 |
2.5587 |
3.8022 |
2.1040 |
3.4287 |
1.1020 |
2.1588 |
4.1908 |
3.7748 |
3.7748 |
| 1.7959 |
1.7959 |
| H11 |
3.2061 |
4.3009 |
2.1197 |
2.7947 |
1.1063 |
3.3406 |
3.7708 |
3.1809 |
2.6234 |
1.7959 |
| 1.7973 |
| H12 |
3.2061 |
4.3009 |
2.1197 |
2.7947 |
1.1063 |
3.3406 |
3.7708 |
2.6234 |
3.1809 |
1.7959 |
1.7973 |
|
Maximum atom distance is 4.3009Å
between atoms O2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.598 |
|
C1 |
N3 |
C5 |
121.812 |
|
O2 |
C1 |
N3 |
125.670 |
|
C4 |
N3 |
C5 |
117.590 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
122.356 |
|
N3 |
C1 |
H6 |
111.974 |
|
N3 |
C4 |
H7 |
108.174 |
|
N3 |
C4 |
H8 |
110.057 |
|
N3 |
C4 |
H9 |
110.057 |
|
N3 |
C5 |
H10 |
109.499 |
|
N3 |
C5 |
H11 |
110.494 |
|
N3 |
C5 |
H12 |
110.494 |
|
H7 |
C4 |
H8 |
109.792 |
|
H7 |
C4 |
H9 |
109.792 |
|
H8 |
C4 |
H9 |
108.960 |
|
H10 |
C5 |
H11 |
108.835 |
|
H10 |
C5 |
H12 |
108.835 |
|
H11 |
C5 |
H12 |
108.643 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.