|
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 (Propanenitrile, 2-methyl-)
1A' CS
1910171554
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 INChIKey=LRDFRRGEGBBSRN-UHFFFAOYSA-N
BLYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4115 |
-2.2191 |
0.0000 |
|
-2.2527 |
0.0000 |
0.1387 |
| C2 |
0.0261 |
-1.0981 |
0.0000 |
|
-1.0931 |
0.0000 |
-0.1076 |
| C3 |
-0.4412 |
0.3081 |
0.0000 |
|
0.3595 |
0.0000 |
-0.4005 |
| C4 |
0.0261 |
1.0478 |
1.2932 |
|
1.0368 |
1.2932 |
0.1533 |
| C5 |
0.0261 |
1.0478 |
-1.2932 |
|
1.0368 |
-1.2932 |
0.1533 |
| H6 |
-1.5490 |
0.2814 |
0.0000 |
|
0.4676 |
0.0000 |
-1.5033 |
| H7 |
-0.3760 |
2.0745 |
1.2964 |
|
2.1048 |
1.2964 |
-0.1210 |
| H8 |
-0.3275 |
0.5308 |
2.1996 |
|
0.5667 |
2.1996 |
-0.2605 |
| H9 |
1.1265 |
1.1044 |
1.3330 |
|
0.9592 |
1.3330 |
1.2524 |
| H10 |
-0.3760 |
2.0745 |
-1.2964 |
|
2.1048 |
-1.2964 |
-0.1210 |
| H11 |
-0.3275 |
0.5308 |
-2.1996 |
|
0.5667 |
-2.1996 |
-0.2605 |
| H12 |
1.1265 |
1.1044 |
-1.3330 |
|
0.9592 |
-1.3330 |
1.2524 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1855 |
2.6672 |
3.5346 |
3.5346 |
3.1775 |
4.5537 |
3.5981 |
3.6516 |
4.5537 |
3.5981 |
3.6516 |
| C2 |
1.1855 |
|
1.4818 |
2.5054 |
2.5054 |
2.0938 |
3.4508 |
2.7598 |
2.7998 |
3.4508 |
2.7598 |
2.7998 |
| C3 |
2.6672 |
1.4818 |
|
1.5614 |
1.5614 |
1.1081 |
2.1921 |
2.2137 |
2.2065 |
2.1921 |
2.2137 |
2.2065 |
| C4 |
3.5346 |
2.5054 |
1.5614 |
| 2.5864 |
2.1773 |
1.1027 |
1.1017 |
1.1026 |
2.8146 |
3.5485 |
2.8480 |
| C5 |
3.5346 |
2.5054 |
1.5614 |
2.5864 |
| 2.1773 |
2.8146 |
3.5485 |
2.8480 |
1.1027 |
1.1017 |
1.1026 |
| H6 |
3.1775 |
2.0938 |
1.1081 |
2.1773 |
2.1773 |
| 2.5044 |
2.5283 |
3.1004 |
2.5044 |
2.5283 |
3.1004 |
| H7 |
4.5537 |
3.4508 |
2.1921 |
1.1027 |
2.8146 |
2.5044 |
| 1.7892 |
1.7889 |
2.5928 |
3.8219 |
3.1800 |
| H8 |
3.5981 |
2.7598 |
2.2137 |
1.1017 |
3.5485 |
2.5283 |
1.7892 |
| 1.7872 |
3.8219 |
4.3991 |
3.8629 |
| H9 |
3.6516 |
2.7998 |
2.2065 |
1.1026 |
2.8480 |
3.1004 |
1.7889 |
1.7872 |
| 3.1800 |
3.8629 |
2.6660 |
| H10 |
4.5537 |
3.4508 |
2.1921 |
2.8146 |
1.1027 |
2.5044 |
2.5928 |
3.8219 |
3.1800 |
| 1.7892 |
1.7889 |
| H11 |
3.5981 |
2.7598 |
2.2137 |
3.5485 |
1.1017 |
2.5283 |
3.8219 |
4.3991 |
3.8629 |
1.7892 |
| 1.7872 |
| H12 |
3.6516 |
2.7998 |
2.2065 |
2.8480 |
1.1026 |
3.1004 |
3.1800 |
3.8629 |
2.6660 |
1.7889 |
1.7872 |
|
Maximum atom distance is 4.5537Å
between atoms N1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.411 |
|
C2 |
C3 |
C4 |
110.803 |
|
C2 |
C3 |
C5 |
110.803 |
|
C4 |
C3 |
C5 |
111.839 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
107.002 |
|
C3 |
C4 |
H7 |
109.532 |
|
C3 |
C4 |
H8 |
111.286 |
|
C3 |
C4 |
H9 |
110.667 |
|
C3 |
C5 |
H10 |
109.532 |
|
C3 |
C5 |
H11 |
111.286 |
|
C3 |
C5 |
H12 |
110.667 |
|
C4 |
C3 |
H6 |
108.098 |
|
C5 |
C3 |
H6 |
108.098 |
|
H7 |
C4 |
H8 |
108.512 |
|
H7 |
C4 |
H9 |
108.423 |
|
H8 |
C4 |
H9 |
108.346 |
|
H10 |
C5 |
H11 |
108.512 |
|
H10 |
C5 |
H12 |
108.423 |
|
H11 |
C5 |
H12 |
108.346 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.