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	hartrees
Energy at 0K	-209.521660
Energy at 298.15K
HF Energy	-208.817642
Nuclear repulsion energy	137.730342

Atom	x (Å)	y (Å)	z (Å)
H1	2.646	0.458	0.000
H2	2.654	-1.080	0.879
H3	2.654	-1.080	-0.879
C4	2.266	-0.563	0.000
H5	0.294	-1.562	0.000
C6	0.771	-0.586	0.000
H7	0.430	1.512	0.000
C8	0.000	0.517	0.000
N9	-2.612	0.410	0.000
C10	-1.435	0.446	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7711	1.7711	1.0892	3.1004	2.1466	2.4545	2.6468	5.2582	4.0812
H2	1.7711		1.7572	1.0909	2.5640	2.1359	3.5268	3.2196	5.5424	4.4519
H3	1.7711	1.7572		1.0909	2.5640	2.1359	3.5268	3.2196	5.5424	4.4519
C4	1.0892	1.0909	1.0909		2.2106	1.4952	2.7707	2.5099	4.9735	3.8358
H5	3.1004	2.5640	2.5640	2.2106		1.0857	3.0770	2.0996	3.5113	2.6495
C6	2.1466	2.1359	2.1359	1.4952	1.0857		2.1261	1.3460	3.5260	2.4353
H7	2.4545	3.5268	3.5268	2.7707	3.0770	2.1261		1.0838	3.2351	2.1480
C8	2.6468	3.2196	3.2196	2.5099	2.0996	1.3460	1.0838		2.6140	1.4369
N9	5.2582	5.5424	5.5424	4.9735	3.5113	3.5260	3.2351	2.6140		1.1773
C10	4.0812	4.4519	4.4519	3.8358	2.6495	2.4353	2.1480	1.4369	1.1773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.658	H1	C4	H3	108.658
H1	C4	C6	111.352	H2	C4	H3	107.294
H2	C4	C6	110.382	H3	C4	C6	110.382
C4	C6	H5	116.960	C4	C6	C8	124.018
H5	C6	C8	119.022	C6	C8	H7	121.725
C6	C8	C10	122.083	H7	C8	C10	116.192
C8	C10	N9	178.924

All results from a given calculation for C₄H₅N ((E)-2-Butenenitrile)

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 C4H5N ((E)-2-Butenenitrile)

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

States and conformations

All results from a given calculation for C₄H₅N ((E)-2-Butenenitrile)