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	hartrees
Energy at 0K	-249.133918
Energy at 298.15K	-249.140585
Nuclear repulsion energy	194.959291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3069	2.92
2	A'	3103	3052	7.53
3	A'	3074	3023	20.64
4	A'	2992	2942	16.43
5	A'	2951	2903	15.25
6	A'	2254	2217	20.68
7	A'	1657	1630	27.91
8	A'	1489	1465	6.03
9	A'	1441	1417	14.81
10	A'	1393	1370	6.43
11	A'	1349	1326	8.55
12	A'	1304	1282	0.78
13	A'	1266	1245	2.18
14	A'	1093	1075	3.67
15	A'	1057	1040	5.12
16	A'	973	957	1.35
17	A'	888	874	4.87
18	A'	564	555	0.72
19	A'	496	488	0.12
20	A'	253	249	1.12
21	A'	144	141	3.59
22	A"	3064	3013	22.77
23	A"	2974	2925	9.72
24	A"	1482	1457	8.40
25	A"	1258	1237	0.07
26	A"	1071	1053	0.99
27	A"	964	949	27.21
28	A"	821	807	8.58
29	A"	716	704	0.64
30	A"	480	472	6.08
31	A"	273	269	0.02
32	A"	177	174	0.15
33	A"	123	121	3.41

Atom	x (Å)	y (Å)	z (Å)
N1	-1.463	2.821	0.000
C2	-0.811	1.840	0.000
H3	1.084	0.829	0.000
C4	0.000	0.667	0.000
H5	-1.615	-0.688	0.000
C6	-0.522	-0.582	0.000
H7	-0.059	-2.459	0.876
H8	-0.059	-2.459	-0.876
C9	0.266	-1.860	0.000
H10	2.270	-2.708	0.000
H11	2.143	-1.173	-0.893
H12	2.143	-1.173	0.893
C13	1.789	-1.717	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1776	3.2333	2.6039	3.5124	3.5310	5.5326	5.5326	4.9900	6.6717	5.4547	5.4547	5.5829
C2	1.1776		2.1477	1.4264	2.6534	2.4399	4.4511	4.4511	3.8539	5.4941	4.3133	4.3133	4.4062
H3	3.2333	2.1477		1.0960	3.0960	2.1381	3.5891	3.5891	2.8108	3.7311	2.4347	2.4347	2.6418
C4	2.6039	1.4264	1.0960		2.1080	1.3540	3.2463	3.2463	2.5409	4.0678	2.9625	2.9625	2.9806
H5	3.5124	2.6534	3.0960	2.1080		1.0977	2.5140	2.5140	2.2159	4.3790	3.8930	3.8930	3.5562
C6	3.5310	2.4399	2.1381	1.3540	1.0977		2.1215	2.1215	1.5011	3.5097	2.8724	2.8724	2.5749
H7	5.5326	4.4511	3.5891	3.2463	2.5140	2.1215		1.7515	1.1094	2.5014	3.1035	2.5503	2.1760
H8	5.5326	4.4511	3.5891	3.2463	2.5140	2.1215	1.7515		1.1094	2.5014	2.5503	3.1035	2.1760
C9	4.9900	3.8539	2.8108	2.5409	2.2159	1.5011	1.1094	1.1094		2.1767	2.1895	2.1895	1.5303
H10	6.6717	5.4941	3.7311	4.0678	4.3790	3.5097	2.5014	2.5014	2.1767		1.7806	1.7806	1.1021
H11	5.4547	4.3133	2.4347	2.9625	3.8930	2.8724	3.1035	2.5503	2.1895	1.7806		1.7857	1.1036
H12	5.4547	4.3133	2.4347	2.9625	3.8930	2.8724	2.5503	3.1035	2.1895	1.7806	1.7857		1.1036
C13	5.5829	4.4062	2.6418	2.9806	3.5562	2.5749	2.1760	2.1760	1.5303	1.1021	1.1036	1.1036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.990	C2	C4	H3	116.130
C2	C4	C6	122.676	H3	C4	C6	121.194
C4	C6	H5	118.215	C4	C6	C9	125.651
H5	C6	C9	116.134	C6	C9	H7	107.774
C6	C9	H8	107.774	C6	C9	C13	116.291
H7	C9	H8	104.257	H7	C9	C13	110.018
H8	C9	C13	110.018	C9	C13	H10	110.505
C9	C13	H11	111.430	C9	C13	H12	111.430
H10	C13	H11	107.657	H10	C13	H12	107.657
H11	C13	H12	107.995

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

using model chemistry: PBEPBEultrafine/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	-0.473
2	C	0.313
3	H	0.185
4	C	-0.164
5	H	0.168
6	C	-0.072
7	H	0.182
8	H	0.182
9	C	-0.341
10	H	0.172
11	H	0.173
12	H	0.173
13	C	-0.498

	x	y	z	Total
	2.090	-4.320	0.000	4.799
CHELPG
AIM
ESP

	x	y	z
x	8.079	-2.089	0.000
y	-2.089	13.087	0.000
z	0.000	0.000	5.135

<r²>	228.645
(<r²>)^1/2	15.121

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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