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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 C5H9N (Pentanenitrile)
1A' CS
1910171554
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3 INChIKey=RFFFKMOABOFIDF-UHFFFAOYSA-N
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4238 |
0.0000 |
|
0.3218 |
0.2758 |
0.0000 |
| C2 |
1.4663 |
0.9965 |
0.0000 |
|
-0.1973 |
1.7618 |
0.0000 |
| C3 |
1.4844 |
2.5651 |
0.0000 |
|
0.9820 |
2.7962 |
0.0000 |
| C4 |
-0.0014 |
-1.1601 |
0.0000 |
|
-0.8800 |
-0.7558 |
0.0000 |
| N5 |
-2.5338 |
-2.1677 |
0.0000 |
|
0.0025 |
-3.3345 |
0.0000 |
| C6 |
-1.4040 |
-1.7284 |
0.0000 |
|
-0.3990 |
-2.1907 |
0.0000 |
| H7 |
2.5286 |
2.9377 |
0.0000 |
|
0.5856 |
3.8315 |
0.0000 |
| H8 |
-0.5466 |
0.7857 |
0.8978 |
|
0.9523 |
0.0961 |
0.8978 |
| H9 |
-0.5466 |
0.7857 |
-0.8978 |
|
0.9523 |
0.0961 |
-0.8978 |
| H10 |
2.0061 |
0.6195 |
0.8964 |
|
-0.8348 |
1.9265 |
0.8964 |
| H11 |
2.0061 |
0.6195 |
-0.8964 |
|
-0.8348 |
1.9265 |
-0.8964 |
| H12 |
0.9715 |
2.9627 |
-0.8988 |
|
1.6177 |
2.6654 |
-0.8988 |
| H13 |
0.9715 |
2.9627 |
0.8988 |
|
1.6177 |
2.6654 |
0.8988 |
| H14 |
0.5369 |
-1.5405 |
-0.9002 |
|
-1.5191 |
-0.5946 |
-0.9002 |
| H15 |
0.5369 |
-1.5405 |
0.9002 |
|
-1.5191 |
-0.5946 |
0.9002 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5741 |
2.6055 |
1.5839 |
3.6244 |
2.5696 |
3.5656 |
1.1117 |
1.1117 |
2.2060 |
2.2060 |
2.8631 |
2.8631 |
2.2264 |
2.2264 |
| C2 |
1.5741 |
|
1.5687 |
2.6086 |
5.1003 |
3.9577 |
2.2129 |
2.2141 |
2.2141 |
1.1122 |
1.1122 |
2.2178 |
2.2178 |
2.8478 |
2.8478 |
| C3 |
2.6055 |
1.5687 |
| 4.0105 |
6.2085 |
5.1746 |
1.1087 |
2.8456 |
2.8456 |
2.2048 |
2.2048 |
1.1086 |
1.1086 |
4.3086 |
4.3086 |
| C4 |
1.5839 |
2.6086 |
4.0105 |
| 2.7255 |
1.5134 |
4.8158 |
2.2112 |
2.2112 |
2.8285 |
2.8285 |
4.3303 |
4.3303 |
1.1157 |
1.1157 |
| N5 |
3.6244 |
5.1003 |
6.2085 |
2.7255 |
|
1.2123 |
7.1898 |
3.6712 |
3.6712 |
5.4021 |
5.4021 |
6.2782 |
6.2782 |
3.2608 |
3.2608 |
| C6 |
2.5696 |
3.9577 |
5.1746 |
1.5134 |
1.2123 |
| 6.1022 |
2.8039 |
2.8039 |
4.2361 |
4.2361 |
5.3345 |
5.3345 |
2.1477 |
2.1477 |
| H7 |
3.5656 |
2.2129 |
1.1087 |
4.8158 |
7.1898 |
6.1022 |
| 3.8593 |
3.8593 |
2.5398 |
2.5398 |
1.7980 |
1.7980 |
4.9831 |
4.9831 |
| H8 |
1.1117 |
2.2141 |
2.8456 |
2.2112 |
3.6712 |
2.8039 |
3.8593 |
| 1.7956 |
2.5581 |
3.1246 |
3.2050 |
2.6540 |
3.1333 |
2.5661 |
| H9 |
1.1117 |
2.2141 |
2.8456 |
2.2112 |
3.6712 |
2.8039 |
3.8593 |
1.7956 |
| 3.1246 |
2.5581 |
2.6540 |
3.2050 |
2.5661 |
3.1333 |
| H10 |
2.2060 |
1.1122 |
2.2048 |
2.8285 |
5.4021 |
4.2361 |
2.5398 |
2.5581 |
3.1246 |
| 1.7928 |
3.1279 |
2.5614 |
3.1705 |
2.6123 |
| H11 |
2.2060 |
1.1122 |
2.2048 |
2.8285 |
5.4021 |
4.2361 |
2.5398 |
3.1246 |
2.5581 |
1.7928 |
| 2.5614 |
3.1279 |
2.6123 |
3.1705 |
| H12 |
2.8631 |
2.2178 |
1.1086 |
4.3303 |
6.2782 |
5.3345 |
1.7980 |
3.2050 |
2.6540 |
3.1279 |
2.5614 |
| 1.7976 |
4.5241 |
4.8686 |
| H13 |
2.8631 |
2.2178 |
1.1086 |
4.3303 |
6.2782 |
5.3345 |
1.7980 |
2.6540 |
3.2050 |
2.5614 |
3.1279 |
1.7976 |
| 4.8686 |
4.5241 |
| H14 |
2.2264 |
2.8478 |
4.3086 |
1.1157 |
3.2608 |
2.1477 |
4.9831 |
3.1333 |
2.5661 |
3.1705 |
2.6123 |
4.5241 |
4.8686 |
| 1.8004 |
| H15 |
2.2264 |
2.8478 |
4.3086 |
1.1157 |
3.2608 |
2.1477 |
4.9831 |
2.5661 |
3.1333 |
2.6123 |
3.1705 |
4.8686 |
4.5241 |
1.8004 |
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Maximum atom distance is 7.1898Å
between atoms N5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.997 |
|
C1 |
C4 |
C6 |
112.106 |
|
C2 |
C1 |
C4 |
111.383 |
|
C4 |
C6 |
N5 |
179.192 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.196 |
|
C1 |
C2 |
H11 |
109.196 |
|
C1 |
C4 |
H14 |
109.909 |
|
C1 |
C4 |
H15 |
109.909 |
|
C2 |
C1 |
H8 |
109.851 |
|
C2 |
C1 |
H9 |
109.851 |
|
C2 |
C3 |
H7 |
110.301 |
|
C2 |
C3 |
H12 |
110.687 |
|
C2 |
C3 |
H13 |
110.687 |
|
C3 |
C2 |
H10 |
109.470 |
|
C3 |
C2 |
H11 |
109.470 |
|
C4 |
C1 |
H8 |
108.971 |
|
C4 |
C1 |
H9 |
108.971 |
|
C6 |
C4 |
H14 |
108.608 |
|
C6 |
C4 |
H15 |
108.608 |
|
H7 |
C3 |
H12 |
108.374 |
|
H7 |
C3 |
H13 |
108.374 |
|
H8 |
C1 |
H9 |
107.733 |
|
H10 |
C2 |
H11 |
107.402 |
|
H12 |
C3 |
H13 |
108.339 |
|
H14 |
C4 |
H15 |
107.580 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.