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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4002 |
-2.1793 |
0.0000 |
|
0.0487 |
0.3972 |
-2.1793 |
| C2 |
0.0269 |
-1.0819 |
0.0000 |
|
0.0033 |
0.0267 |
-1.0819 |
| C3 |
-0.4337 |
0.3115 |
0.0000 |
|
-0.0528 |
-0.4304 |
0.3115 |
| C4 |
0.0269 |
1.0276 |
1.2739 |
|
1.2677 |
-0.1285 |
1.0276 |
| C5 |
0.0269 |
1.0276 |
-1.2739 |
|
-1.2612 |
0.1818 |
1.0276 |
| H6 |
-1.5327 |
0.2670 |
0.0000 |
|
-0.1866 |
-1.5213 |
0.2670 |
| H7 |
-0.3696 |
2.0499 |
1.2832 |
|
1.2286 |
-0.5231 |
2.0499 |
| H8 |
-0.3267 |
0.5098 |
2.1721 |
|
2.1161 |
-0.5888 |
0.5098 |
| H9 |
1.1212 |
1.0802 |
1.3143 |
|
1.4410 |
0.9528 |
1.0802 |
| H10 |
-0.3696 |
2.0499 |
-1.2832 |
|
-1.3186 |
-0.2106 |
2.0499 |
| H11 |
-0.3267 |
0.5098 |
-2.1721 |
|
-2.1957 |
-0.0598 |
0.5098 |
| H12 |
1.1212 |
1.0802 |
-1.3143 |
|
-1.1680 |
1.2729 |
1.0802 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1592 |
2.6267 |
3.4708 |
3.4708 |
3.1178 |
4.4861 |
3.5324 |
3.5877 |
4.4861 |
3.5324 |
3.5877 |
| C2 |
1.1592 |
|
1.4676 |
2.4643 |
2.4643 |
2.0620 |
3.4076 |
2.7160 |
2.7567 |
3.4076 |
2.7160 |
2.7567 |
| C3 |
2.6267 |
1.4676 |
|
1.5322 |
1.5322 |
1.1000 |
2.1616 |
2.1837 |
2.1762 |
2.1616 |
2.1837 |
2.1762 |
| C4 |
3.4708 |
2.4643 |
1.5322 |
| 2.5479 |
2.1526 |
1.0965 |
1.0953 |
1.0963 |
2.7823 |
3.5026 |
2.8105 |
| C5 |
3.4708 |
2.4643 |
1.5322 |
2.5479 |
| 2.1526 |
2.7823 |
3.5026 |
2.8105 |
1.0965 |
1.0953 |
1.0963 |
| H6 |
3.1178 |
2.0620 |
1.1000 |
2.1526 |
2.1526 |
| 2.4855 |
2.4962 |
3.0711 |
2.4855 |
2.4962 |
3.0711 |
| H7 |
4.4861 |
3.4076 |
2.1616 |
1.0965 |
2.7823 |
2.4855 |
| 1.7787 |
1.7786 |
2.5663 |
3.7831 |
3.1479 |
| H8 |
3.5324 |
2.7160 |
2.1837 |
1.0953 |
3.5026 |
2.4962 |
1.7787 |
| 1.7770 |
3.7831 |
4.3441 |
3.8179 |
| H9 |
3.5877 |
2.7567 |
2.1762 |
1.0963 |
2.8105 |
3.0711 |
1.7786 |
1.7770 |
| 3.1479 |
3.8179 |
2.6285 |
| H10 |
4.4861 |
3.4076 |
2.1616 |
2.7823 |
1.0965 |
2.4855 |
2.5663 |
3.7831 |
3.1479 |
| 1.7787 |
1.7786 |
| H11 |
3.5324 |
2.7160 |
2.1837 |
3.5026 |
1.0953 |
2.4962 |
3.7831 |
4.3441 |
3.8179 |
1.7787 |
| 1.7770 |
| H12 |
3.5877 |
2.7567 |
2.1762 |
2.8105 |
1.0963 |
3.0711 |
3.1479 |
3.8179 |
2.6285 |
1.7786 |
1.7770 |
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Maximum atom distance is 4.4861Å
between atoms N1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.503 |
|
C2 |
C3 |
C4 |
110.450 |
|
C2 |
C3 |
C5 |
110.450 |
|
C4 |
C3 |
C5 |
112.490 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
105.973 |
|
C3 |
C4 |
H7 |
109.513 |
|
C3 |
C4 |
H8 |
111.333 |
|
C3 |
C4 |
H9 |
110.673 |
|
C3 |
C5 |
H10 |
109.513 |
|
C3 |
C5 |
H11 |
111.333 |
|
C3 |
C5 |
H12 |
110.673 |
|
C4 |
C3 |
H6 |
108.616 |
|
C5 |
C3 |
H6 |
108.616 |
|
H7 |
C4 |
H8 |
108.487 |
|
H7 |
C4 |
H9 |
108.410 |
|
H8 |
C4 |
H9 |
108.348 |
|
H10 |
C5 |
H11 |
108.487 |
|
H10 |
C5 |
H12 |
108.410 |
|
H11 |
C5 |
H12 |
108.348 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.