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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7223 |
-0.8239 |
0.0000 |
|
-0.8752 |
0.6593 |
0.0000 |
| O2 |
0.2190 |
-1.9811 |
0.0000 |
|
-1.9919 |
0.0716 |
0.0000 |
| N3 |
0.0000 |
0.3563 |
0.0000 |
|
0.3553 |
0.0264 |
0.0000 |
| C4 |
-1.4778 |
0.3245 |
0.0000 |
|
0.4331 |
-1.4497 |
0.0000 |
| C5 |
0.6647 |
1.6723 |
0.0000 |
|
1.6184 |
0.7868 |
0.0000 |
| H6 |
1.8145 |
-0.6608 |
0.0000 |
|
-0.7935 |
1.7605 |
0.0000 |
| H7 |
-1.7978 |
-0.7197 |
0.0000 |
|
-0.5845 |
-1.8462 |
0.0000 |
| H8 |
-1.8735 |
0.8282 |
0.8933 |
|
0.9648 |
-1.8070 |
0.8933 |
| H9 |
-1.8735 |
0.8282 |
-0.8933 |
|
0.9648 |
-1.8070 |
-0.8933 |
| H10 |
1.7525 |
1.5392 |
0.0000 |
|
1.4051 |
1.8617 |
0.0000 |
| H11 |
0.3853 |
2.2517 |
-0.8918 |
|
2.2169 |
0.5511 |
-0.8918 |
| H12 |
0.3853 |
2.2517 |
0.8918 |
|
2.2169 |
0.5511 |
0.8918 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.2619 |
1.3837 |
2.4818 |
2.4969 |
1.1043 |
2.5223 |
3.2041 |
3.2041 |
2.5779 |
3.2200 |
3.2200 |
| O2 |
1.2619 |
| 2.3476 |
2.8626 |
3.6804 |
2.0709 |
2.3788 |
3.6151 |
3.6151 |
3.8398 |
4.3289 |
4.3289 |
| N3 |
1.3837 |
2.3476 |
|
1.4781 |
1.4743 |
2.0801 |
2.0952 |
2.1286 |
2.1286 |
2.1143 |
2.1299 |
2.1299 |
| C4 |
2.4818 |
2.8626 |
1.4781 |
| 2.5311 |
3.4365 |
1.0921 |
1.0993 |
1.0993 |
3.4511 |
2.8249 |
2.8249 |
| C5 |
2.4969 |
3.6804 |
1.4743 |
2.5311 |
| 2.6010 |
3.4330 |
2.8201 |
2.8201 |
1.0959 |
1.0996 |
1.0996 |
| H6 |
1.1043 |
2.0709 |
2.0801 |
3.4365 |
2.6010 |
| 3.6128 |
4.0764 |
4.0764 |
2.2009 |
3.3646 |
3.3646 |
| H7 |
2.5223 |
2.3788 |
2.0952 |
1.0921 |
3.4330 |
3.6128 |
| 1.7888 |
1.7888 |
4.2080 |
3.7935 |
3.7935 |
| H8 |
3.2041 |
3.6151 |
2.1286 |
1.0993 |
2.8201 |
4.0764 |
1.7888 |
| 1.7867 |
3.8015 |
3.2117 |
2.6699 |
| H9 |
3.2041 |
3.6151 |
2.1286 |
1.0993 |
2.8201 |
4.0764 |
1.7888 |
1.7867 |
| 3.8015 |
2.6699 |
3.2117 |
| H10 |
2.5779 |
3.8398 |
2.1143 |
3.4511 |
1.0959 |
2.2009 |
4.2080 |
3.8015 |
3.8015 |
| 1.7810 |
1.7810 |
| H11 |
3.2200 |
4.3289 |
2.1299 |
2.8249 |
1.0996 |
3.3646 |
3.7935 |
3.2117 |
2.6699 |
1.7810 |
| 1.7835 |
| H12 |
3.2200 |
4.3289 |
2.1299 |
2.8249 |
1.0996 |
3.3646 |
3.7935 |
2.6699 |
3.2117 |
1.7810 |
1.7835 |
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Maximum atom distance is 4.3289Å
between atoms O2 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C4 |
120.235 |
|
C1 |
N3 |
C5 |
121.736 |
|
O2 |
C1 |
N3 |
125.027 |
|
C4 |
N3 |
C5 |
118.030 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
122.000 |
|
N3 |
C1 |
H6 |
112.973 |
|
N3 |
C4 |
H7 |
108.273 |
|
N3 |
C4 |
H8 |
110.491 |
|
N3 |
C4 |
H9 |
110.491 |
|
N3 |
C5 |
H10 |
109.823 |
|
N3 |
C5 |
H11 |
110.842 |
|
N3 |
C5 |
H12 |
110.842 |
|
H7 |
C4 |
H8 |
109.429 |
|
H7 |
C4 |
H9 |
109.429 |
|
H8 |
C4 |
H9 |
108.711 |
|
H10 |
C5 |
H11 |
108.434 |
|
H10 |
C5 |
H12 |
108.434 |
|
H11 |
C5 |
H12 |
108.391 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.