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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 CH3CH(CH3)CN (Propanenitrile, 2-methyl-)
1A' CS
1910171554
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 INChIKey=LRDFRRGEGBBSRN-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.4044 |
-2.1836 |
0.0000 |
|
0.0492 |
0.4014 |
-2.1836 |
C2 |
0.0261 |
-1.0831 |
0.0000 |
|
0.0032 |
0.0259 |
-1.0831 |
C3 |
-0.4360 |
0.3077 |
0.0000 |
|
-0.0531 |
-0.4328 |
0.3077 |
C4 |
0.0261 |
1.0306 |
1.2781 |
|
1.2717 |
-0.1296 |
1.0306 |
C5 |
0.0261 |
1.0306 |
-1.2781 |
|
-1.2654 |
0.1815 |
1.0306 |
H6 |
-1.5386 |
0.2670 |
0.0000 |
|
-0.1872 |
-1.5271 |
0.2670 |
H7 |
-0.3721 |
2.0541 |
1.2871 |
|
1.2323 |
-0.5260 |
2.0541 |
H8 |
-0.3236 |
0.5123 |
2.1795 |
|
2.1239 |
-0.5864 |
0.5123 |
H9 |
1.1222 |
1.0855 |
1.3164 |
|
1.4432 |
0.9537 |
1.0855 |
H10 |
-0.3721 |
2.0541 |
-1.2871 |
|
-1.3228 |
-0.2127 |
2.0541 |
H11 |
-0.3236 |
0.5123 |
-2.1795 |
|
-2.2027 |
-0.0560 |
0.5123 |
H12 |
1.1222 |
1.0855 |
-1.3164 |
|
-1.1701 |
1.2741 |
1.0855 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
N1 |
|
1.1637 |
2.6292 |
3.4796 |
3.4796 |
3.1274 |
4.4965 |
3.5424 |
3.5966 |
4.4965 |
3.5424 |
3.5966 |
C2 |
1.1637 |
|
1.4655 |
2.4700 |
2.4700 |
2.0666 |
3.4143 |
2.7236 |
2.7636 |
3.4143 |
2.7236 |
2.7636 |
C3 |
2.6292 |
1.4655 |
|
1.5394 |
1.5394 |
1.1033 |
2.1705 |
2.1920 |
2.1832 |
2.1705 |
2.1920 |
2.1832 |
C4 |
3.4796 |
2.4700 |
1.5394 |
| 2.5561 |
2.1598 |
1.0983 |
1.0970 |
1.0981 |
2.7904 |
3.5136 |
2.8170 |
C5 |
3.4796 |
2.4700 |
1.5394 |
2.5561 |
| 2.1598 |
2.7904 |
3.5136 |
2.8170 |
1.0983 |
1.0970 |
1.0981 |
H6 |
3.1274 |
2.0666 |
1.1033 |
2.1598 |
2.1598 |
| 2.4922 |
2.5073 |
3.0794 |
2.4922 |
2.5073 |
3.0794 |
H7 |
4.4965 |
3.4143 |
2.1705 |
1.0983 |
2.7904 |
2.4922 |
| 1.7821 |
1.7810 |
2.5742 |
3.7943 |
3.1543 |
H8 |
3.5424 |
2.7236 |
2.1920 |
1.0970 |
3.5136 |
2.5073 |
1.7821 |
| 1.7787 |
3.7943 |
4.3590 |
3.8263 |
H9 |
3.5966 |
2.7636 |
2.1832 |
1.0981 |
2.8170 |
3.0794 |
1.7810 |
1.7787 |
| 3.1543 |
3.8263 |
2.6329 |
H10 |
4.4965 |
3.4143 |
2.1705 |
2.7904 |
1.0983 |
2.4922 |
2.5742 |
3.7943 |
3.1543 |
| 1.7821 |
1.7810 |
H11 |
3.5424 |
2.7236 |
2.1920 |
3.5136 |
1.0970 |
2.5073 |
3.7943 |
4.3590 |
3.8263 |
1.7821 |
| 1.7787 |
H12 |
3.5966 |
2.7636 |
2.1832 |
2.8170 |
1.0981 |
3.0794 |
3.1543 |
3.8263 |
2.6329 |
1.7810 |
1.7787 |
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Maximum atom distance is 4.4965Å
between atoms N1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
179.412 |
|
C2 |
C3 |
C4 |
110.548 |
C2 |
C3 |
C5 |
110.548 |
|
C4 |
C3 |
C5 |
112.248 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C3 |
H6 |
106.269 |
|
C3 |
C4 |
H7 |
109.612 |
C3 |
C4 |
H8 |
111.386 |
|
C3 |
C4 |
H9 |
110.621 |
C3 |
C5 |
H10 |
109.612 |
|
C3 |
C5 |
H11 |
111.386 |
C3 |
C5 |
H12 |
110.621 |
|
C4 |
C3 |
H6 |
108.502 |
C5 |
C3 |
H6 |
108.502 |
|
H7 |
C4 |
H8 |
108.534 |
H7 |
C4 |
H9 |
108.360 |
|
H8 |
C4 |
H9 |
108.248 |
H10 |
C5 |
H11 |
108.534 |
|
H10 |
C5 |
H12 |
108.360 |
H11 |
C5 |
H12 |
108.248 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.