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	hartrees
Energy at 0K	-41.909699
Energy at 298.15K	-41.916476
HF Energy	-41.152841
Nuclear repulsion energy	102.554199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3095	2.34
2	A'	3202	3040	10.02
3	A'	3187	3026	31.22
4	A'	3088	2931	18.52
5	A'	3083	2927	23.83
6	A'	2164	2054	0.21
7	A'	1702	1616	6.33
8	A'	1536	1459	4.70
9	A'	1500	1424	7.46
10	A'	1454	1380	6.20
11	A'	1402	1331	9.29
12	A'	1339	1271	0.33
13	A'	1301	1235	1.34
14	A'	1135	1078	2.98
15	A'	1076	1021	2.96
16	A'	990	940	2.67
17	A'	918	872	4.47
18	A'	568	539	0.28
19	A'	486	462	0.11
20	A'	257	244	0.73
21	A'	146	138	3.66
22	A"	3192	3030	37.41
23	A"	3136	2978	12.52
24	A"	1534	1456	8.67
25	A"	1312	1245	0.38
26	A"	1129	1071	3.96
27	A"	1022	970	52.05
28	A"	869	825	6.38
29	A"	751	713	1.70
30	A"	459	436	2.94
31	A"	296	281	0.03
32	A"	183	174	0.11
33	A"	123	117	2.90

Atom	x (Å)	y (Å)	z (Å)
N1	-1.492	2.940	0.000
C2	-0.819	1.943	0.000
H3	1.083	0.881	0.000
C4	0.000	0.739	0.000
H5	-1.678	-0.561	0.000
C6	-0.581	-0.505	0.000
H7	-0.142	-2.400	0.883
H8	-0.142	-2.400	-0.883
C9	0.183	-1.817	0.000
H10	2.186	-2.677	0.000
H11	2.072	-1.137	-0.896
H12	2.072	-1.137	0.896
C13	1.719	-1.677	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.2035	3.2973	2.6591	3.5062	3.5638	5.5781	5.5781	5.0432	6.7146	5.4890	5.4890	5.6245
C2	1.2035		2.1780	1.4557	2.6474	2.4596	4.4827	4.4827	3.8907	5.5112	4.3178	4.3178	4.4211
H3	3.2973	2.1780		1.0925	3.1153	2.1664	3.6119	3.6119	2.8441	3.7254	2.4193	2.4193	2.6363
C4	2.6591	1.4557	1.0925		2.1229	1.3736	3.2638	3.2638	2.5624	4.0560	2.9352	2.9352	2.9657
H5	3.5062	2.6474	3.1153	2.1229		1.0980	2.5531	2.5531	2.2451	4.4057	3.8983	3.8983	3.5761
C6	3.5638	2.4596	2.1664	1.3736	1.0980		2.1357	2.1357	1.5180	3.5181	2.8709	2.8709	2.5821
H7	5.5781	4.4827	3.6119	3.2638	2.5531	2.1357		1.7666	1.1073	2.5060	3.1085	2.5492	2.1837
H8	5.5781	4.4827	3.6119	3.2638	2.5531	2.1357	1.7666		1.1073	2.5060	2.5492	3.1085	2.1837
C9	5.0432	3.8907	2.8441	2.5624	2.2451	1.5180	1.1073	1.1073		2.1801	2.1982	2.1982	1.5426
H10	6.7146	5.5112	3.7254	4.0560	4.4057	3.5181	2.5060	2.5060	2.1801		1.7854	1.7854	1.1036
H11	5.4890	4.3178	2.4193	2.9352	3.8983	2.8709	3.1085	2.5492	2.1982	1.7854		1.7914	1.1039
H12	5.4890	4.3178	2.4193	2.9352	3.8983	2.8709	2.5492	3.1085	2.1982	1.7854	1.7914		1.1039
C13	5.6245	4.4211	2.6363	2.9657	3.5761	2.5821	2.1837	2.1837	1.5426	1.1036	1.1039	1.1039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.821	C2	C4	H3	116.747
C2	C4	C6	120.740	H3	C4	C6	122.513
C4	C6	H5	117.957	C4	C6	C9	124.713
H5	C6	C9	117.329	C6	C9	H7	107.859
C6	C9	H8	107.859	C6	C9	C13	115.057
H7	C9	H8	105.830	H7	C9	C13	109.904
H8	C9	C13	109.904	C9	C13	H10	109.836
C9	C13	H11	111.247	C9	C13	H12	111.247
H10	C13	H11	107.960	H10	C13	H12	107.960
H11	C13	H12	108.473

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

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

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