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	hartrees
Energy at 0K	-248.725291
Energy at 298.15K
HF Energy	-247.853279
Nuclear repulsion energy	196.244031

Atom	x (Å)	y (Å)	z (Å)
N1	-1.503	2.780	0.000
C2	-0.852	1.818	0.000
H3	1.063	0.849	0.000
C4	0.000	0.655	0.000
H5	-1.584	-0.708	0.000
C6	-0.507	-0.585	0.000
H7	-0.007	-2.443	0.870
H8	-0.007	-2.443	-0.870
C9	0.296	-1.855	0.000
H10	2.304	-2.640	0.000
H11	2.140	-1.125	-0.882
H12	2.140	-1.125	0.882
C13	1.809	-1.671	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1610	3.2110	2.6022	3.4884	3.5091	5.5018	5.5018	4.9711	6.6231	5.4124	5.4124	5.5479
C2	1.1610		2.1464	1.4417	2.6298	2.4279	4.4303	4.4303	3.8480	5.4624	4.2886	4.2886	4.3884
H3	3.2110	2.1464		1.0804	3.0708	2.1262	3.5692	3.5692	2.8106	3.7032	2.4156	2.4156	2.6284
C4	2.6022	1.4417	1.0804		2.0898	1.3400	3.2181	3.2181	2.5274	4.0210	2.9200	2.9200	2.9471
H5	3.4884	2.6298	3.0708	2.0898		1.0841	2.5007	2.5007	2.2017	4.3417	3.8493	3.8493	3.5271
C6	3.5091	2.4279	2.1262	1.3400	1.0841		2.1114	2.1114	1.5019	3.4820	2.8414	2.8414	2.5579
H7	5.5018	4.4303	3.5692	3.2181	2.5007	2.1114		1.7401	1.0929	2.4776	3.0686	2.5190	2.1567
H8	5.5018	4.4303	3.5692	3.2181	2.5007	2.1114	1.7401		1.0929	2.4776	2.5190	3.0686	2.1567
C9	4.9711	3.8480	2.8106	2.5274	2.2017	1.5019	1.0929	1.0929		2.1568	2.1707	2.1707	1.5247
H10	6.6231	5.4624	3.7032	4.0210	4.3417	3.4820	2.4776	2.4776	2.1568		1.7608	1.7608	1.0880
H11	5.4124	4.2886	2.4156	2.9200	3.8493	2.8414	3.0686	2.5190	2.1707	1.7608		1.7649	1.0891
H12	5.4124	4.2886	2.4156	2.9200	3.8493	2.8414	2.5190	3.0686	2.1707	1.7608	1.7649		1.0891
C13	5.5479	4.3884	2.6284	2.9471	3.5271	2.5579	2.1567	2.1567	1.5247	1.0880	1.0891	1.0891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	177.848	C2	C4	H3	115.911
C2	C4	C6	121.534	H3	C4	C6	122.555
C4	C6	H5	118.729	C4	C6	C9	125.486
H5	C6	C9	115.785	C6	C9	H7	107.879
C6	C9	H8	107.879	C6	C9	C13	115.372
H7	C9	H8	105.511	H7	C9	C13	109.858
H8	C9	C13	109.858	C9	C13	H10	110.157
C9	C13	H11	111.201	C9	C13	H12	111.201
H10	C13	H11	107.959	H10	C13	H12	107.959
H11	C13	H12	108.241

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)

using model chemistry: MP3/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H7N ((E)-2-Pentenenitrile)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₅H₇N ((E)-2-Pentenenitrile)