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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 C5H7N ((E)-2-Pentenenitrile)
1A' CS
1910171554
InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+ INChIKey=ISBHMJZRKAFTGE-ONEGZZNKSA-N
HSEh1PBE/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.4547 |
2.7141 |
0.0000 |
|
1.6988 |
-2.5683 |
0.0000 |
C2 |
-0.7805 |
1.7696 |
0.0000 |
|
1.1873 |
-1.5267 |
0.0000 |
H3 |
1.0341 |
0.8122 |
0.0000 |
|
1.2057 |
0.5248 |
0.0000 |
C4 |
0.0000 |
0.6820 |
0.0000 |
|
0.6003 |
-0.3236 |
0.0000 |
H5 |
-1.5626 |
-0.6355 |
0.0000 |
|
-1.3008 |
-1.0740 |
0.0000 |
C6 |
-0.5212 |
-0.5568 |
0.0000 |
|
-0.7375 |
-0.1945 |
0.0000 |
H7 |
-0.0329 |
-2.3781 |
0.8948 |
|
-2.1090 |
1.0995 |
0.8948 |
H8 |
-0.0329 |
-2.3781 |
-0.8948 |
|
-2.1090 |
1.0995 |
-0.8948 |
C9 |
0.2488 |
-1.8140 |
0.0000 |
|
-1.4787 |
1.0798 |
0.0000 |
H10 |
2.2481 |
-2.6476 |
0.0000 |
|
-1.2638 |
3.2352 |
0.0000 |
H11 |
2.1008 |
-1.1327 |
-0.8945 |
|
-0.0002 |
2.3867 |
-0.8945 |
H12 |
2.1008 |
-1.1327 |
0.8945 |
|
-0.0002 |
2.3867 |
0.8945 |
C13 |
1.7741 |
-1.6651 |
0.0000 |
|
-0.6239 |
2.3517 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
N1 |
|
1.1604 |
3.1322 |
2.4991 |
3.3512 |
3.4015 |
5.3621 |
5.3621 |
4.8379 |
6.5159 |
5.3141 |
5.3141 |
5.4408 |
C2 |
1.1604 |
| 2.0517 |
1.3387 |
2.5290 |
2.3408 |
4.3085 |
4.3085 |
3.7285 |
5.3557 |
4.1864 |
4.1864 |
4.2805 |
H3 |
3.1322 |
2.0517 |
|
1.0422 |
2.9730 |
2.0720 |
3.4810 |
3.4810 |
2.7411 |
3.6666 |
2.3918 |
2.3918 |
2.5855 |
C4 |
2.4991 |
1.3387 |
1.0422 |
| 2.0439 |
1.3440 |
3.1884 |
3.1884 |
2.5083 |
4.0175 |
2.9166 |
2.9166 |
2.9422 |
H5 |
3.3512 |
2.5290 |
2.9730 |
2.0439 |
|
1.0444 |
2.4855 |
2.4855 |
2.1611 |
4.3093 |
3.8037 |
3.8037 |
3.4919 |
C6 |
3.4015 |
2.3408 |
2.0720 |
1.3440 |
1.0444 |
| 2.0871 |
2.0871 |
1.4742 |
3.4699 |
2.8296 |
2.8296 |
2.5488 |
H7 |
5.3621 |
4.3085 |
3.4810 |
3.1884 |
2.4855 |
2.0871 |
| 1.7896 |
1.0947 |
2.4650 |
3.0505 |
2.4706 |
2.1387 |
H8 |
5.3621 |
4.3085 |
3.4810 |
3.1884 |
2.4855 |
2.0871 |
1.7896 |
|
1.0947 |
2.4650 |
2.4706 |
3.0505 |
2.1387 |
C9 |
4.8379 |
3.7285 |
2.7411 |
2.5083 |
2.1611 |
1.4742 |
1.0947 |
1.0947 |
| 2.1661 |
2.1666 |
2.1666 |
1.5325 |
H10 |
6.5159 |
5.3557 |
3.6666 |
4.0175 |
4.3093 |
3.4699 |
2.4650 |
2.4650 |
2.1661 |
| 1.7654 |
1.7654 |
1.0908 |
H11 |
5.3141 |
4.1864 |
2.3918 |
2.9166 |
3.8037 |
2.8296 |
3.0505 |
2.4706 |
2.1666 |
1.7654 |
| 1.7890 |
1.0911 |
H12 |
5.3141 |
4.1864 |
2.3918 |
2.9166 |
3.8037 |
2.8296 |
2.4706 |
3.0505 |
2.1666 |
1.7654 |
1.7890 |
|
1.0911 |
C13 |
5.4408 |
4.2805 |
2.5855 |
2.9422 |
3.4919 |
2.5488 |
2.1387 |
2.1387 |
1.5325 |
1.0908 |
1.0911 |
1.0911 |
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Maximum atom distance is 6.5159Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C4 |
179.851 |
|
C2 |
C4 |
C6 |
121.517 |
C4 |
C6 |
C9 |
125.695 |
|
C6 |
C9 |
C13 |
115.915 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C4 |
H3 |
118.488 |
|
H3 |
C4 |
C6 |
119.995 |
C4 |
C6 |
H5 |
117.133 |
|
H5 |
C6 |
C9 |
117.172 |
C6 |
C9 |
H7 |
107.762 |
|
C6 |
C9 |
H8 |
107.762 |
H7 |
C9 |
H8 |
109.653 |
|
H7 |
C9 |
C13 |
107.830 |
H8 |
C9 |
C13 |
107.830 |
|
C9 |
C13 |
H10 |
110.181 |
C9 |
C13 |
H11 |
110.211 |
|
C9 |
C13 |
H12 |
110.211 |
H10 |
C13 |
H11 |
108.021 |
|
H10 |
C13 |
H12 |
108.021 |
H11 |
C13 |
H12 |
110.142 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.