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	hartrees
Energy at 0K	-248.303339
Energy at 298.15K	-248.310041
HF Energy	-247.747169
Nuclear repulsion energy	191.871882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3090	6.38
2	A'	3156	3039	17.29
3	A'	3128	3012	42.29
4	A'	3025	2913	20.39
5	A'	3019	2908	31.72
6	A'	2046	1971	2.74
7	A'	1661	1600	3.66
8	A'	1551	1494	6.85
9	A'	1519	1463	9.50
10	A'	1464	1410	8.53
11	A'	1413	1361	3.37
12	A'	1354	1304	0.15
13	A'	1327	1278	4.39
14	A'	1118	1077	1.56
15	A'	1077	1037	1.78
16	A'	968	932	4.18
17	A'	890	857	5.23
18	A'	563	542	0.18
19	A'	489	471	0.34
20	A'	260	250	0.75
21	A'	148	143	3.35
22	A"	3125	3010	46.47
23	A"	3064	2951	15.92
24	A"	1544	1487	9.32
25	A"	1303	1255	0.19
26	A"	1144	1101	1.91
27	A"	993	957	47.33
28	A"	865	833	7.07
29	A"	758	730	1.79
30	A"	443	426	2.33
31	A"	277	266	0.03
32	A"	171	165	0.03
33	A"	110	106	3.03

Atom	x (Å)	y (Å)	z (Å)
N1	-1.524	2.863	0.000
C2	-0.839	1.859	0.000
H3	1.079	0.838	0.000
C4	0.000	0.665	0.000
H5	-1.618	-0.713	0.000
C6	-0.525	-0.603	0.000
H7	-0.013	-2.494	0.887
H8	-0.013	-2.494	-0.887
C9	0.288	-1.901	0.000
H10	2.333	-2.700	0.000
H11	2.173	-1.163	-0.897
H12	2.173	-1.163	0.897
C13	1.836	-1.713	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.2156	3.2990	2.6747	3.5778	3.6072	5.6371	5.6371	5.0968	6.7692	5.5394	5.5394	5.6777
C2	1.2156		2.1737	1.4592	2.6878	2.4819	4.5192	4.5192	3.9249	5.5536	4.3601	4.3601	4.4630
H3	3.2990	2.1737		1.0931	3.1117	2.1562	3.6168	3.6168	2.8502	3.7527	2.4500	2.4500	2.6606
C4	2.6747	1.4592	1.0931		2.1259	1.3726	3.2820	3.2820	2.5820	4.0945	2.9781	2.9781	3.0048
H5	3.5778	2.6878	3.1117	2.1259		1.0987	2.5568	2.5568	2.2456	4.4221	3.9216	3.9216	3.5961
C6	3.6072	2.4819	2.1562	1.3726	1.0987		2.1512	2.1512	1.5314	3.5445	2.8979	2.8979	2.6093
H7	5.6371	4.5192	3.6168	3.2820	2.5568	2.1512		1.7733	1.1087	2.5155	3.1194	2.5590	2.1940
H8	5.6371	4.5192	3.6168	3.2820	2.5568	2.1512	1.7733		1.1087	2.5155	2.5590	3.1194	2.1940
C9	5.0968	3.9249	2.8502	2.5820	2.2456	1.5314	1.1087	1.1087		2.1953	2.2140	2.2140	1.5595
H10	6.7692	5.5536	3.7527	4.0945	4.4221	3.5445	2.5155	2.5155	2.1953		1.7866	1.7866	1.1044
H11	5.5394	4.3601	2.4500	2.9781	3.9216	2.8979	3.1194	2.5590	2.2140	1.7866		1.7943	1.1050
H12	5.5394	4.3601	2.4500	2.9781	3.9216	2.8979	2.5590	3.1194	2.2140	1.7866	1.7943		1.1050
C13	5.6777	4.4630	2.6606	3.0048	3.5961	2.6093	2.1940	2.1940	1.5595	1.1044	1.1050	1.1050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.197	C2	C4	H3	116.049
C2	C4	C6	122.396	H3	C4	C6	121.555
C4	C6	H5	118.266	C4	C6	C9	125.439
H5	C6	C9	116.295	C6	C9	H7	108.069
C6	C9	H8	108.069	C6	C9	C13	115.169
H7	C9	H8	106.207	H7	C9	C13	109.471
H8	C9	C13	109.471	C9	C13	H10	109.819
C9	C13	H11	111.243	C9	C13	H12	111.243
H10	C13	H11	107.924	H10	C13	H12	107.924
H11	C13	H12	108.569

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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