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	hartrees
Energy at 0K	-41.063534
Energy at 298.15K	-41.070721
Nuclear repulsion energy	104.778635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3361	3067	11.00
2	A	3304	3015	18.57
3	A	3248	2964	55.55
4	A	3243	2959	54.52
5	A	3223	2941	11.20
6	A	3164	2887	25.91
7	A	3145	2869	53.80
8	A	2464	2249	54.16
9	A	1806	1648	19.30
10	A	1644	1500	10.38
11	A	1636	1493	7.28
12	A	1632	1489	5.56
13	A	1556	1420	2.78
14	A	1539	1404	1.04
15	A	1474	1345	3.66
16	A	1406	1283	0.29
17	A	1368	1249	1.43
18	A	1251	1142	1.69
19	A	1205	1100	4.71
20	A	1124	1025	3.29
21	A	1099	1003	2.19
22	A	1020	930	6.19
23	A	909	829	6.73
24	A	884	806	21.72
25	A	849	775	33.78
26	A	723	660	0.34
27	A	621	566	1.96
28	A	431	393	0.15
29	A	398	363	0.13
30	A	258	235	1.28
31	A	231	210	2.09
32	A	160	146	4.58
33	A	54	50	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.859	-0.145	-0.086
N2	-2.570	-1.057	-0.047
C3	-0.988	1.013	-0.143
H4	-1.463	1.929	-0.438
C5	0.323	0.973	0.146
H6	0.868	1.901	0.065
C7	1.129	-0.238	0.567
H8	0.491	-1.112	0.632
H9	1.523	-0.057	1.565
C10	2.304	-0.511	-0.401
H11	1.941	-0.732	-1.400
H12	2.970	0.346	-0.464
H13	2.885	-1.361	-0.057

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1569	1.4500	2.1405	2.4630	3.4125	3.0596	2.6404	3.7648	4.1909	4.0641	4.8688	4.8981
N2	1.1569		2.6068	3.2082	3.5395	4.5366	3.8377	3.1357	4.5116	4.9171	4.7212	5.7302	5.4640
C3	1.4500	2.6068		1.0737	1.3432	2.0679	2.5586	2.7018	3.2195	3.6364	3.6339	4.0264	4.5436
H4	2.1405	3.2082	1.0737		2.1089	2.3852	3.5246	3.7695	4.1077	4.4886	4.4272	4.7076	5.4665
C5	2.4630	3.5395	1.3432	2.1089		1.0791	1.5136	2.1469	2.1242	2.5345	2.8135	2.7876	3.4717
H6	3.4125	4.5366	2.0679	2.3852	1.0791		2.2120	3.0884	2.5513	2.8454	3.1986	2.6677	3.8373
C7	3.0596	3.8377	2.5586	3.5246	1.5136	2.2120		1.0839	1.0885	1.5464	2.1848	2.1896	2.1764
H8	2.6404	3.1357	2.7018	3.7695	2.1469	3.0884	1.0839		1.7466	2.1710	2.5252	3.0778	2.5040
H9	3.7648	4.5116	3.2195	4.1077	2.1242	2.5513	1.0885	1.7466		2.1630	3.0695	2.5244	2.4872
C10	4.1909	4.9171	3.6364	4.4886	2.5345	2.8454	1.5464	2.1710	2.1630		1.0859	1.0875	1.0858
H11	4.0641	4.7212	3.6339	4.4272	2.8135	3.1986	2.1848	2.5252	3.0695	1.0859		1.7594	1.7585
H12	4.8688	5.7302	4.0264	4.7076	2.7876	2.6677	2.1896	3.0778	2.5244	1.0875	1.7594		1.7573
H13	4.8981	5.4640	4.5436	5.4665	3.4717	3.8373	2.1764	2.5040	2.4872	1.0858	1.7585	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.214	C1	C3	C5	123.666
N2	C1	C3	178.970	C3	C5	H6	116.809
C3	C5	C7	127.082	H4	C3	C5	121.120
C5	C7	H8	110.390	C5	C7	H9	108.331
C5	C7	C10	111.840	H6	C5	C7	116.108
C7	C10	H11	110.982	C7	C10	H12	111.278
C7	C10	H13	110.320	H8	C7	H9	107.018
H8	C7	C10	110.006	H9	C7	C10	109.113
H11	C10	H12	108.097	H11	C10	H13	108.130
H12	C10	H13	107.913

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

using model chemistry: HF/CEP-121G

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	C	-0.410
2	N	0.144
3	C	-0.100
4	H	0.215
5	C	-0.030
6	H	0.165
7	C	-0.316
8	H	0.175
9	H	0.152
10	C	-0.456
11	H	0.155
12	H	0.142
13	H	0.163

	x	y	z	Total
	3.760	2.798	0.114	4.688
CHELPG
AIM
ESP

	x	y	z
x	11.730	1.219	0.647
y	1.219	8.044	-0.172
z	0.647	-0.172	5.829

<r²>	162.145
(<r²>)^1/2	12.734

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

using model chemistry: HF/CEP-121G

States and conformations

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