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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.4629 |
2.8209 |
0.0000 |
|
1.7958 |
-2.6215 |
0.0000 |
| C2 |
-0.8108 |
1.8403 |
0.0000 |
|
1.2394 |
-1.5836 |
0.0000 |
| H3 |
1.0839 |
0.8289 |
0.0000 |
|
1.2425 |
0.5641 |
0.0000 |
| C4 |
0.0000 |
0.6668 |
0.0000 |
|
0.5878 |
-0.3148 |
0.0000 |
| H5 |
-1.6148 |
-0.6883 |
0.0000 |
|
-1.3692 |
-1.0985 |
0.0000 |
| C6 |
-0.5222 |
-0.5825 |
0.0000 |
|
-0.7600 |
-0.1853 |
0.0000 |
| H7 |
-0.0594 |
-2.4586 |
0.8757 |
|
-2.1953 |
1.1086 |
0.8757 |
| H8 |
-0.0594 |
-2.4586 |
-0.8757 |
|
-2.1953 |
1.1086 |
-0.8757 |
| C9 |
0.2658 |
-1.8602 |
0.0000 |
|
-1.5143 |
1.1126 |
0.0000 |
| H10 |
2.2704 |
-2.7084 |
0.0000 |
|
-1.3155 |
3.2802 |
0.0000 |
| H11 |
2.1433 |
-1.1732 |
-0.8928 |
|
-0.0221 |
2.4432 |
-0.8928 |
| H12 |
2.1433 |
-1.1732 |
0.8928 |
|
-0.0221 |
2.4432 |
0.8928 |
| C13 |
1.7894 |
-1.7169 |
0.0000 |
|
-0.6685 |
2.3880 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
H3 |
C4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
| N1 |
|
1.1776 |
3.2333 |
2.6039 |
3.5124 |
3.5310 |
5.5326 |
5.5326 |
4.9900 |
6.6717 |
5.4547 |
5.4547 |
5.5829 |
| C2 |
1.1776 |
| 2.1477 |
1.4264 |
2.6534 |
2.4399 |
4.4511 |
4.4511 |
3.8539 |
5.4941 |
4.3133 |
4.3133 |
4.4062 |
| H3 |
3.2333 |
2.1477 |
|
1.0960 |
3.0960 |
2.1381 |
3.5891 |
3.5891 |
2.8108 |
3.7311 |
2.4347 |
2.4347 |
2.6418 |
| C4 |
2.6039 |
1.4264 |
1.0960 |
| 2.1080 |
1.3540 |
3.2463 |
3.2463 |
2.5409 |
4.0678 |
2.9625 |
2.9625 |
2.9806 |
| H5 |
3.5124 |
2.6534 |
3.0960 |
2.1080 |
|
1.0977 |
2.5140 |
2.5140 |
2.2159 |
4.3790 |
3.8930 |
3.8930 |
3.5562 |
| C6 |
3.5310 |
2.4399 |
2.1381 |
1.3540 |
1.0977 |
| 2.1215 |
2.1215 |
1.5011 |
3.5097 |
2.8724 |
2.8724 |
2.5749 |
| H7 |
5.5326 |
4.4511 |
3.5891 |
3.2463 |
2.5140 |
2.1215 |
| 1.7515 |
1.1094 |
2.5014 |
3.1035 |
2.5503 |
2.1760 |
| H8 |
5.5326 |
4.4511 |
3.5891 |
3.2463 |
2.5140 |
2.1215 |
1.7515 |
|
1.1094 |
2.5014 |
2.5503 |
3.1035 |
2.1760 |
| C9 |
4.9900 |
3.8539 |
2.8108 |
2.5409 |
2.2159 |
1.5011 |
1.1094 |
1.1094 |
| 2.1767 |
2.1895 |
2.1895 |
1.5303 |
| H10 |
6.6717 |
5.4941 |
3.7311 |
4.0678 |
4.3790 |
3.5097 |
2.5014 |
2.5014 |
2.1767 |
| 1.7806 |
1.7806 |
1.1021 |
| H11 |
5.4547 |
4.3133 |
2.4347 |
2.9625 |
3.8930 |
2.8724 |
3.1035 |
2.5503 |
2.1895 |
1.7806 |
| 1.7857 |
1.1036 |
| H12 |
5.4547 |
4.3133 |
2.4347 |
2.9625 |
3.8930 |
2.8724 |
2.5503 |
3.1035 |
2.1895 |
1.7806 |
1.7857 |
|
1.1036 |
| C13 |
5.5829 |
4.4062 |
2.6418 |
2.9806 |
3.5562 |
2.5749 |
2.1760 |
2.1760 |
1.5303 |
1.1021 |
1.1036 |
1.1036 |
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Maximum atom distance is 6.6717Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C4 |
178.990 |
|
C2 |
C4 |
C6 |
122.676 |
|
C4 |
C6 |
C9 |
125.651 |
|
C6 |
C9 |
C13 |
116.291 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
H3 |
116.130 |
|
H3 |
C4 |
C6 |
121.194 |
|
C4 |
C6 |
H5 |
118.215 |
|
H5 |
C6 |
C9 |
116.134 |
|
C6 |
C9 |
H7 |
107.774 |
|
C6 |
C9 |
H8 |
107.774 |
|
H7 |
C9 |
H8 |
104.257 |
|
H7 |
C9 |
C13 |
110.018 |
|
H8 |
C9 |
C13 |
110.018 |
|
C9 |
C13 |
H10 |
110.505 |
|
C9 |
C13 |
H11 |
111.430 |
|
C9 |
C13 |
H12 |
111.430 |
|
H10 |
C13 |
H11 |
107.657 |
|
H10 |
C13 |
H12 |
107.657 |
|
H11 |
C13 |
H12 |
107.995 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.