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	hartrees
Energy at 0K	-248.704543
Energy at 298.15K
HF Energy	-247.854577
Nuclear repulsion energy	195.712757

Atom	x (Å)	y (Å)	z (Å)
N1	-1.514	2.786	0.000
C2	-0.850	1.813	0.000
H3	1.065	0.849	0.000
C4	0.000	0.655	0.000
H5	-1.585	-0.718	0.000
C6	-0.506	-0.593	0.000
H7	-0.001	-2.445	0.872
H8	-0.001	-2.445	-0.872
C9	0.300	-1.856	0.000
H10	2.310	-2.633	0.000
H11	2.141	-1.119	-0.884
H12	2.141	-1.119	0.884
C13	1.811	-1.665	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1773	3.2253	2.6137	3.5043	3.5254	5.5142	5.5142	4.9835	6.6326	5.4205	5.4205	5.5559
C2	1.1773		2.1445	1.4368	2.6356	2.4303	4.4284	4.4284	3.8452	5.4554	4.2807	4.2807	4.3799
H3	3.2253	2.1445		1.0827	3.0792	2.1326	3.5702	3.5702	2.8110	3.6984	2.4105	2.4105	2.6227
C4	2.6137	1.4368	1.0827		2.0973	1.3465	3.2201	3.2201	2.5288	4.0189	2.9172	2.9172	2.9435
H5	3.5043	2.6356	3.0792	2.0973		1.0865	2.5004	2.5004	2.2025	4.3412	3.8505	3.8505	3.5264
C6	3.5254	2.4303	2.1326	1.3465	1.0865		2.1084	2.1084	1.4987	3.4781	2.8398	2.8398	2.5537
H7	5.5142	4.4284	3.5702	3.2201	2.5004	2.1084		1.7432	1.0943	2.4774	3.0705	2.5191	2.1569
H8	5.5142	4.4284	3.5702	3.2201	2.5004	2.1084	1.7432		1.0943	2.4774	2.5191	3.0705	2.1569
C9	4.9835	3.8452	2.8110	2.5288	2.2025	1.4987	1.0943	1.0943		2.1551	2.1707	2.1707	1.5230
H10	6.6326	5.4554	3.6984	4.0189	4.3412	3.4781	2.4774	2.4774	2.1551		1.7620	1.7620	1.0892
H11	5.4205	4.2807	2.4105	2.9172	3.8505	2.8398	3.0705	2.5191	2.1707	1.7620		1.7681	1.0902
H12	5.4205	4.2807	2.4105	2.9172	3.8505	2.8398	2.5191	3.0705	2.1707	1.7620	1.7681		1.0902
C13	5.5559	4.3799	2.6227	2.9435	3.5264	2.5537	2.1569	2.1569	1.5230	1.0892	1.0902	1.0902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.013	C2	C4	H3	115.969
C2	C4	C6	121.624	H3	C4	C6	122.407
C4	C6	H5	118.703	C4	C6	C9	125.360
H5	C6	C9	115.938	C6	C9	H7	107.782
C6	C9	H8	107.782	C6	C9	C13	115.364
H7	C9	H8	105.602	H7	C9	C13	109.917
H8	C9	C13	109.917	C9	C13	H10	110.068
C9	C13	H11	111.252	C9	C13	H12	111.252
H10	C13	H11	107.891	H10	C13	H12	107.891
H11	C13	H12	108.360

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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