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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 CH3CH2CH2CN (Butanenitrile)
1A' CS
1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N
B2PLYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6112 |
0.3770 |
0.0000 |
|
-2.6240 |
-0.2738 |
0.0000 |
| C2 |
-1.4573 |
0.5001 |
0.0000 |
|
-1.5354 |
0.1281 |
0.0000 |
| C3 |
0.0000 |
0.6333 |
0.0000 |
|
-0.1550 |
0.6140 |
0.0000 |
| C4 |
0.7196 |
-0.7267 |
0.0000 |
|
0.8756 |
-0.5284 |
0.0000 |
| C5 |
2.2387 |
-0.5603 |
0.0000 |
|
2.3078 |
0.0049 |
0.0000 |
| H6 |
0.2909 |
1.2153 |
0.8794 |
|
-0.0155 |
1.2495 |
0.8794 |
| H7 |
0.2909 |
1.2153 |
-0.8794 |
|
-0.0155 |
1.2495 |
-0.8794 |
| H8 |
0.4020 |
-1.2958 |
0.8774 |
|
0.7071 |
-1.1580 |
0.8774 |
| H9 |
0.4020 |
-1.2958 |
-0.8774 |
|
0.7071 |
-1.1580 |
-0.8774 |
| H10 |
2.7360 |
-1.5321 |
0.0000 |
|
3.0279 |
-0.8156 |
0.0000 |
| H11 |
2.5752 |
-0.0121 |
0.8840 |
|
2.4998 |
0.6188 |
0.8840 |
| H12 |
2.5752 |
-0.0121 |
-0.8840 |
|
2.4998 |
0.6188 |
-0.8840 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1604 |
2.6238 |
3.5089 |
4.9397 |
3.1461 |
3.1461 |
3.5564 |
3.5564 |
5.6778 |
5.2756 |
5.2756 |
| C2 |
1.1604 |
|
1.4634 |
2.4989 |
3.8452 |
2.0835 |
2.0835 |
2.7299 |
2.7299 |
4.6599 |
4.1600 |
4.1600 |
| C3 |
2.6238 |
1.4634 |
|
1.5386 |
2.5370 |
1.0939 |
1.0939 |
2.1571 |
2.1571 |
3.4892 |
2.7982 |
2.7982 |
| C4 |
3.5089 |
2.4989 |
1.5386 |
|
1.5282 |
2.1745 |
2.1745 |
1.0930 |
1.0930 |
2.1713 |
2.1761 |
2.1761 |
| C5 |
4.9397 |
3.8452 |
2.5370 |
1.5282 |
| 2.7785 |
2.7785 |
2.1644 |
2.1644 |
1.0917 |
1.0933 |
1.0933 |
| H6 |
3.1461 |
2.0835 |
1.0939 |
2.1745 |
2.7785 |
| 1.7588 |
2.5135 |
3.0666 |
3.7815 |
2.5932 |
3.1359 |
| H7 |
3.1461 |
2.0835 |
1.0939 |
2.1745 |
2.7785 |
1.7588 |
| 3.0666 |
2.5135 |
3.7815 |
3.1359 |
2.5932 |
| H8 |
3.5564 |
2.7299 |
2.1571 |
1.0930 |
2.1644 |
2.5135 |
3.0666 |
| 1.7548 |
2.5046 |
2.5240 |
3.0779 |
| H9 |
3.5564 |
2.7299 |
2.1571 |
1.0930 |
2.1644 |
3.0666 |
2.5135 |
1.7548 |
| 2.5046 |
3.0779 |
2.5240 |
| H10 |
5.6778 |
4.6599 |
3.4892 |
2.1713 |
1.0917 |
3.7815 |
3.7815 |
2.5046 |
2.5046 |
| 1.7657 |
1.7657 |
| H11 |
5.2756 |
4.1600 |
2.7982 |
2.1761 |
1.0933 |
2.5932 |
3.1359 |
2.5240 |
3.0779 |
1.7657 |
| 1.7680 |
| H12 |
5.2756 |
4.1600 |
2.7982 |
2.1761 |
1.0933 |
3.1359 |
2.5932 |
3.0779 |
2.5240 |
1.7657 |
1.7680 |
|
Maximum atom distance is 5.6778Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.127 |
|
C2 |
C3 |
C4 |
112.665 |
|
C3 |
C4 |
C5 |
111.632 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.253 |
|
C2 |
C3 |
H7 |
108.253 |
|
C3 |
C4 |
H8 |
108.926 |
|
C3 |
C4 |
H9 |
108.926 |
|
C4 |
C3 |
H6 |
110.235 |
|
C4 |
C3 |
H7 |
110.235 |
|
C4 |
C5 |
H10 |
110.845 |
|
C4 |
C5 |
H11 |
111.134 |
|
C4 |
C5 |
H12 |
111.134 |
|
C5 |
C4 |
H8 |
110.215 |
|
C5 |
C4 |
H9 |
110.215 |
|
H6 |
C3 |
H7 |
107.007 |
|
H8 |
C4 |
H9 |
106.792 |
|
H10 |
C5 |
H11 |
107.830 |
|
H10 |
C5 |
H12 |
107.830 |
|
H11 |
C5 |
H12 |
107.920 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.