|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H7NO (dimethylformamide)
1A' CS
1910171554
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 INChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N
CID/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7152 |
-0.8129 |
0.0000 |
|
-0.8662 |
0.6497 |
0.0000 |
| O2 |
0.2337 |
-1.9462 |
0.0000 |
|
-1.9584 |
0.0814 |
0.0000 |
| N3 |
0.0000 |
0.3505 |
0.0000 |
|
0.3494 |
0.0273 |
0.0000 |
| C4 |
-1.4677 |
0.3011 |
0.0000 |
|
0.4145 |
-1.4397 |
0.0000 |
| C5 |
0.6470 |
1.6626 |
0.0000 |
|
1.6072 |
0.7745 |
0.0000 |
| H6 |
1.7963 |
-0.6304 |
0.0000 |
|
-0.7683 |
1.7417 |
0.0000 |
| H7 |
-1.7539 |
-0.7481 |
0.0000 |
|
-0.6092 |
-1.8069 |
0.0000 |
| H8 |
-1.8684 |
0.7939 |
0.8896 |
|
0.9370 |
-1.8009 |
0.8896 |
| H9 |
-1.8684 |
0.7939 |
-0.8896 |
|
0.9370 |
-1.8009 |
-0.8896 |
| H10 |
1.7305 |
1.5327 |
0.0000 |
|
1.3933 |
1.8446 |
0.0000 |
| H11 |
0.3637 |
2.2347 |
-0.8877 |
|
2.1996 |
0.5366 |
-0.8877 |
| H12 |
0.3637 |
2.2347 |
0.8877 |
|
2.1996 |
0.5366 |
0.8877 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2313 |
1.3657 |
2.4507 |
2.4765 |
1.0964 |
2.4700 |
3.1699 |
3.1699 |
2.5560 |
3.1937 |
3.1937 |
| O2 |
1.2313 |
| 2.3085 |
2.8186 |
3.6324 |
2.0428 |
2.3208 |
3.5663 |
3.5663 |
3.7872 |
4.2761 |
4.2761 |
| N3 |
1.3657 |
2.3085 |
|
1.4685 |
1.4630 |
2.0466 |
2.0696 |
2.1164 |
2.1164 |
2.0958 |
2.1144 |
2.1144 |
| C4 |
2.4507 |
2.8186 |
1.4685 |
| 2.5151 |
3.3942 |
1.0875 |
1.0931 |
1.0931 |
3.4271 |
2.8073 |
2.8073 |
| C5 |
2.4765 |
3.6324 |
1.4630 |
2.5151 |
| 2.5649 |
3.4024 |
2.8059 |
2.8059 |
1.0912 |
1.0935 |
1.0935 |
| H6 |
1.0964 |
2.0428 |
2.0466 |
3.3942 |
2.5649 |
| 3.5521 |
4.0311 |
4.0311 |
2.1641 |
3.3240 |
3.3240 |
| H7 |
2.4700 |
2.3208 |
2.0696 |
1.0875 |
3.4024 |
3.5521 |
| 1.7839 |
1.7839 |
4.1645 |
3.7642 |
3.7642 |
| H8 |
3.1699 |
3.5663 |
2.1164 |
1.0931 |
2.8059 |
4.0311 |
1.7839 |
| 1.7792 |
3.7801 |
3.1964 |
2.6567 |
| H9 |
3.1699 |
3.5663 |
2.1164 |
1.0931 |
2.8059 |
4.0311 |
1.7839 |
1.7792 |
| 3.7801 |
2.6567 |
3.1964 |
| H10 |
2.5560 |
3.7872 |
2.0958 |
3.4271 |
1.0912 |
2.1641 |
4.1645 |
3.7801 |
3.7801 |
| 1.7745 |
1.7745 |
| H11 |
3.1937 |
4.2761 |
2.1144 |
2.8073 |
1.0935 |
3.3240 |
3.7642 |
3.1964 |
2.6567 |
1.7745 |
| 1.7755 |
| H12 |
3.1937 |
4.2761 |
2.1144 |
2.8073 |
1.0935 |
3.3240 |
3.7642 |
2.6567 |
3.1964 |
1.7745 |
1.7755 |
|
Maximum atom distance is 4.2761Å
between atoms O2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
119.654 |
|
C1 |
N3 |
C5 |
122.172 |
|
O2 |
C1 |
N3 |
125.397 |
|
C4 |
N3 |
C5 |
118.174 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
122.609 |
|
N3 |
C1 |
H6 |
111.994 |
|
N3 |
C4 |
H7 |
107.189 |
|
N3 |
C4 |
H8 |
110.564 |
|
N3 |
C4 |
H9 |
110.564 |
|
N3 |
C5 |
H10 |
109.410 |
|
N3 |
C5 |
H11 |
110.773 |
|
N3 |
C5 |
H12 |
110.773 |
|
H7 |
C4 |
H8 |
109.784 |
|
H7 |
C4 |
H9 |
109.784 |
|
H8 |
C4 |
H9 |
108.942 |
|
H10 |
C5 |
H11 |
108.636 |
|
H10 |
C5 |
H12 |
108.636 |
|
H11 |
C5 |
H12 |
108.555 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.