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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
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4141 |
0.0000 |
|
0.3106 |
0.2739 |
0.0000 |
| C2 |
1.4386 |
0.9600 |
0.0000 |
|
-0.2315 |
1.7139 |
0.0000 |
| C3 |
1.4882 |
2.4959 |
0.0000 |
|
0.8877 |
2.7669 |
0.0000 |
| C4 |
-0.0318 |
-1.1352 |
0.0000 |
|
-0.8304 |
-0.7747 |
0.0000 |
| N5 |
-2.4861 |
-2.0972 |
0.0000 |
|
0.0713 |
-3.2518 |
0.0000 |
| C6 |
-1.3901 |
-1.6811 |
0.0000 |
|
-0.3415 |
-2.1545 |
0.0000 |
| H7 |
2.5220 |
2.8586 |
0.0000 |
|
0.4761 |
3.7823 |
0.0000 |
| H8 |
-0.5397 |
0.7856 |
0.8808 |
|
0.9462 |
0.1148 |
0.8808 |
| H9 |
-0.5397 |
0.7856 |
-0.8808 |
|
0.9462 |
0.1148 |
-0.8808 |
| H10 |
1.9737 |
0.5744 |
0.8803 |
|
-0.8746 |
1.8603 |
0.8803 |
| H11 |
1.9737 |
0.5744 |
-0.8803 |
|
-0.8746 |
1.8603 |
-0.8803 |
| H12 |
0.9886 |
2.9068 |
-0.8858 |
|
1.5264 |
2.6640 |
-0.8858 |
| H13 |
0.9886 |
2.9068 |
0.8858 |
|
1.5264 |
2.6640 |
0.8858 |
| H14 |
0.5031 |
-1.5165 |
-0.8804 |
|
-1.4702 |
-0.6257 |
-0.8804 |
| H15 |
0.5031 |
-1.5165 |
0.8804 |
|
-1.4702 |
-0.6257 |
0.8804 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5387 |
2.5590 |
1.5496 |
3.5337 |
2.5144 |
3.5123 |
1.0978 |
1.0978 |
2.1671 |
2.1671 |
2.8241 |
2.8241 |
2.1807 |
2.1807 |
| C2 |
1.5387 |
|
1.5367 |
2.5597 |
4.9749 |
3.8700 |
2.1860 |
2.1726 |
2.1726 |
1.1000 |
1.1000 |
2.1857 |
2.1857 |
2.7899 |
2.7899 |
| C3 |
2.5590 |
1.5367 |
| 3.9364 |
6.0738 |
5.0727 |
1.0956 |
2.7952 |
2.7952 |
2.1685 |
2.1685 |
1.0969 |
1.0969 |
4.2243 |
4.2243 |
| C4 |
1.5496 |
2.5597 |
3.9364 |
| 2.6361 |
1.4639 |
4.7405 |
2.1733 |
2.1733 |
2.7785 |
2.7785 |
4.2619 |
4.2619 |
1.0984 |
1.0984 |
| N5 |
3.5337 |
4.9749 |
6.0738 |
2.6361 |
|
1.1723 |
7.0457 |
3.5881 |
3.5881 |
5.2728 |
5.2728 |
6.1561 |
6.1561 |
3.1698 |
3.1698 |
| C6 |
2.5144 |
3.8700 |
5.0727 |
1.4639 |
1.1723 |
| 5.9928 |
2.7538 |
2.7538 |
4.1446 |
4.1446 |
5.2433 |
5.2433 |
2.0944 |
2.0944 |
| H7 |
3.5123 |
2.1860 |
1.0956 |
4.7405 |
7.0457 |
5.9928 |
| 3.8010 |
3.8010 |
2.5086 |
2.5086 |
1.7715 |
1.7715 |
4.8983 |
4.8983 |
| H8 |
1.0978 |
2.1726 |
2.7952 |
2.1733 |
3.5881 |
2.7538 |
3.8010 |
| 1.7616 |
2.5223 |
3.0763 |
3.1553 |
2.6144 |
3.0804 |
2.5273 |
| H9 |
1.0978 |
2.1726 |
2.7952 |
2.1733 |
3.5881 |
2.7538 |
3.8010 |
1.7616 |
| 3.0763 |
2.5223 |
2.6144 |
3.1553 |
2.5273 |
3.0804 |
| H10 |
2.1671 |
1.1000 |
2.1685 |
2.7785 |
5.2728 |
4.1446 |
2.5086 |
2.5223 |
3.0763 |
| 1.7606 |
3.0870 |
2.5319 |
3.1040 |
2.5563 |
| H11 |
2.1671 |
1.1000 |
2.1685 |
2.7785 |
5.2728 |
4.1446 |
2.5086 |
3.0763 |
2.5223 |
1.7606 |
| 2.5319 |
3.0870 |
2.5563 |
3.1040 |
| H12 |
2.8241 |
2.1857 |
1.0969 |
4.2619 |
6.1561 |
5.2433 |
1.7715 |
3.1553 |
2.6144 |
3.0870 |
2.5319 |
| 1.7716 |
4.4499 |
4.7876 |
| H13 |
2.8241 |
2.1857 |
1.0969 |
4.2619 |
6.1561 |
5.2433 |
1.7715 |
2.6144 |
3.1553 |
2.5319 |
3.0870 |
1.7716 |
| 4.7876 |
4.4499 |
| H14 |
2.1807 |
2.7899 |
4.2243 |
1.0984 |
3.1698 |
2.0944 |
4.8983 |
3.0804 |
2.5273 |
3.1040 |
2.5563 |
4.4499 |
4.7876 |
| 1.7607 |
| H15 |
2.1807 |
2.7899 |
4.2243 |
1.0984 |
3.1698 |
2.0944 |
4.8983 |
2.5273 |
3.0804 |
2.5563 |
3.1040 |
4.7876 |
4.4499 |
1.7607 |
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Maximum atom distance is 7.0457Å
between atoms N5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.630 |
|
C1 |
C4 |
C6 |
113.070 |
|
C2 |
C1 |
C4 |
111.956 |
|
C4 |
C6 |
N5 |
178.894 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.298 |
|
C1 |
C2 |
H11 |
109.298 |
|
C1 |
C4 |
H14 |
109.699 |
|
C1 |
C4 |
H15 |
109.699 |
|
C2 |
C1 |
H8 |
109.852 |
|
C2 |
C1 |
H9 |
109.852 |
|
C2 |
C3 |
H7 |
111.187 |
|
C2 |
C3 |
H12 |
111.085 |
|
C2 |
C3 |
H13 |
111.085 |
|
C3 |
C2 |
H10 |
109.551 |
|
C3 |
C2 |
H11 |
109.551 |
|
C4 |
C1 |
H8 |
109.164 |
|
C4 |
C1 |
H9 |
109.164 |
|
C6 |
C4 |
H14 |
108.808 |
|
C6 |
C4 |
H15 |
108.808 |
|
H7 |
C3 |
H12 |
107.803 |
|
H7 |
C3 |
H13 |
107.803 |
|
H8 |
C1 |
H9 |
106.707 |
|
H10 |
C2 |
H11 |
106.316 |
|
H12 |
C3 |
H13 |
107.716 |
|
H14 |
C4 |
H15 |
106.543 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.