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	hartrees
Energy at 0K	-249.180159
Energy at 298.15K	-249.186995
Nuclear repulsion energy	196.448269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3067	1.90
2	A'	3200	3044	6.76
3	A'	3163	3008	20.98
4	A'	3076	2926	16.18
5	A'	3046	2897	14.94
6	A'	2374	2258	29.85
7	A'	1734	1649	28.80
8	A'	1534	1459	6.04
9	A'	1490	1417	12.23
10	A'	1445	1374	7.60
11	A'	1400	1332	7.68
12	A'	1348	1282	1.21
13	A'	1311	1247	2.31
14	A'	1132	1077	3.38
15	A'	1088	1034	4.65
16	A'	1004	954	1.85
17	A'	919	874	4.30
18	A'	583	555	0.64
19	A'	514	489	0.08
20	A'	262	249	1.33
21	A'	148	140	4.19
22	A"	3152	2998	23.25
23	A"	3073	2923	9.16
24	A"	1528	1453	9.18
25	A"	1303	1239	0.10
26	A"	1114	1059	1.39
27	A"	1008	958	30.34
28	A"	858	816	9.67
29	A"	742	706	0.48
30	A"	499	475	6.83
31	A"	283	269	0.01
32	A"	183	174	0.04
33	A"	126	120	3.74

Atom	x (Å)	y (Å)	z (Å)
N1	-1.461	2.710	0.000
C2	-0.783	1.769	0.000
H3	1.034	0.815	0.000
C4	0.000	0.683	0.000
H5	-1.561	-0.636	0.000
C6	-0.519	-0.556	0.000
H7	-0.029	-2.378	0.895
H8	-0.029	-2.378	-0.895
C9	0.251	-1.813	0.000
H10	2.252	-2.645	0.000
H11	2.102	-1.130	-0.895
H12	2.102	-1.130	0.895
C13	1.776	-1.663	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1600	3.1328	2.4986	3.3471	3.3991	5.3609	5.3609	4.8364	6.5159	5.3141	5.3141	5.4405
C2	1.1600		2.0518	1.3385	2.5271	2.3397	4.3088	4.3088	3.7282	5.3561	4.1863	4.1863	4.2806
H3	3.1328	2.0518		1.0423	2.9725	2.0718	3.4826	3.4826	2.7422	3.6680	2.3924	2.3924	2.5865
C4	2.4986	1.3385	1.0423		2.0431	1.3434	3.1894	3.1894	2.5088	4.0180	2.9165	2.9165	2.9423
H5	3.3471	2.5271	2.9725	2.0431		1.0444	2.4863	2.4863	2.1611	4.3094	3.8030	3.8030	3.4915
C6	3.3991	2.3397	2.0718	1.3434	1.0444		2.0883	2.0883	1.4746	3.4701	2.8289	2.8289	2.5484
H7	5.3609	4.3088	3.4826	3.1894	2.4863	2.0883		1.7898	1.0950	2.4649	3.0506	2.4706	2.1386
H8	5.3609	4.3088	3.4826	3.1894	2.4863	2.0883	1.7898		1.0950	2.4649	2.4706	3.0506	2.1386
C9	4.8364	3.7282	2.7422	2.5088	2.1611	1.4746	1.0950	1.0950		2.1663	2.1665	2.1665	1.5323
H10	6.5159	5.3561	3.6680	4.0180	4.3094	3.4701	2.4649	2.4649	2.1663		1.7660	1.7660	1.0912
H11	5.3141	4.1863	2.3924	2.9165	3.8030	2.8289	3.0506	2.4706	2.1665	1.7660		1.7893	1.0913
H12	5.3141	4.1863	2.3924	2.9165	3.8030	2.8289	2.4706	3.0506	2.1665	1.7660	1.7893		1.0913
C13	5.4405	4.2806	2.5865	2.9423	3.4915	2.5484	2.1386	2.1386	1.5323	1.0912	1.0913	1.0913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.983	C2	C4	H3	118.507
C2	C4	C6	121.475	H3	C4	C6	120.018
C4	C6	H5	117.108	C4	C6	C9	125.749
H5	C6	C9	117.143	C6	C9	H7	107.808
C6	C9	H8	107.808	C6	C9	C13	115.874
H7	C9	H8	109.625	H7	C9	C13	107.818
H8	C9	C13	107.818	C9	C13	H10	110.186
C9	C13	H11	110.203	C9	C13	H12	110.203
H10	C13	H11	108.030	H10	C13	H12	108.030
H11	C13	H12	110.135

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

using model chemistry: HSEh1PBE/6-31G*

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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Number	Element	Mulliken
1	N	-0.482
2	C	0.311
3	H	0.210
4	C	-0.183
5	H	0.194
6	C	-0.094
7	H	0.196
8	H	0.196
9	C	-0.367
10	H	0.186
11	H	0.184
12	H	0.184
13	C	-0.533

	x	y	z	Total
	2.139	-4.371	0.000	4.866
CHELPG
AIM
ESP

	x	y	z
x	7.789	-1.852	0.000
y	-1.852	12.417	0.000
z	0.000	0.000	5.048

<r²>	225.582
(<r²>)^1/2	15.019

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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