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	hartrees
Energy at 0K	-249.382721
Energy at 298.15K	-249.389543
Nuclear repulsion energy	198.216024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3088	2.36
2	A	3163	3052	8.60
3	A	3140	3030	17.75
4	A	3132	3023	20.46
5	A	3101	2992	0.71
6	A	3047	2940	27.63
7	A	3031	2924	13.26
8	A	2342	2260	17.19
9	A	1704	1644	17.00
10	A	1477	1425	6.91
11	A	1468	1417	6.92
12	A	1451	1400	4.85
13	A	1408	1359	0.66
14	A	1389	1340	0.66
15	A	1322	1275	2.99
16	A	1280	1235	0.02
17	A	1241	1197	0.74
18	A	1132	1092	0.73
19	A	1083	1045	2.87
20	A	1045	1008	4.38
21	A	992	957	0.95
22	A	971	937	5.25
23	A	874	843	4.19
24	A	804	776	6.60
25	A	760	733	32.88
26	A	672	648	1.62
27	A	573	553	1.03
28	A	397	383	0.12
29	A	363	351	0.05
30	A	247	238	0.44
31	A	215	207	2.63
32	A	143	138	4.19
33	A	60	58	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	-1.767	-0.111	-0.081
N2	-2.494	-1.021	-0.031
C3	-0.897	1.020	-0.149
H4	-1.364	1.963	-0.447
C5	0.417	0.961	0.133
H6	0.987	1.893	0.042
C7	1.184	-0.252	0.546
H8	0.509	-1.121	0.610
H9	1.575	-0.078	1.566
C10	2.357	-0.553	-0.391
H11	2.005	-0.770	-1.412
H12	3.055	0.298	-0.450
H13	2.923	-1.426	-0.035

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1653	1.4288	2.1442	2.4425	3.4084	3.0199	2.5842	3.7254	4.1594	4.0535	4.8537	4.8715
N2	1.1653		2.5940	3.2172	3.5254	4.5401	3.8012	3.0727	4.4714	4.8869	4.7122	5.7191	5.4324
C3	1.4288	2.5940		1.0930	1.3454	2.0852	2.5362	2.6715	3.2026	3.6225	3.6355	4.0289	4.5380
H4	2.1442	3.2172	1.0930		2.1238	2.4017	3.5187	3.7592	4.1047	4.4916	4.4432	4.7220	5.4802
C5	2.4425	3.5254	1.3454	2.1238		1.0965	1.4934	2.1375	2.1151	2.5157	2.8105	2.7816	3.4652
H6	3.4084	4.5401	2.0852	2.4017	1.0965		2.2130	3.1040	2.5602	2.8372	3.2002	2.6581	3.8441
C7	3.0199	3.8012	2.5362	3.5187	1.4934	2.2130		1.1012	1.1059	1.5317	2.1850	2.1902	2.1777
H8	2.5842	3.0727	2.6715	3.7592	2.1375	3.1040	1.1012		1.7705	2.1772	2.5391	3.1012	2.5174
H9	3.7254	4.4714	3.2026	4.1047	2.1151	2.5602	1.1059	1.7705		2.1607	3.0868	2.5290	2.4899
C10	4.1594	4.8869	3.6225	4.4916	2.5157	2.8372	1.5317	2.1772	2.1607		1.1010	1.1021	1.1004
H11	4.0535	4.7122	3.6355	4.4432	2.8105	3.2002	2.1850	2.5391	3.0868	1.1010		1.7802	1.7805
H12	4.8537	5.7191	4.0289	4.7220	2.7816	2.6581	2.1902	3.1012	2.5290	1.1021	1.7802		1.7785
H13	4.8715	5.4324	4.5380	5.4802	3.4652	3.8441	2.1777	2.5174	2.4899	1.1004	1.7805	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.845	C1	C3	C5	123.360
N2	C1	C3	178.879	C3	C5	H6	116.915
C3	C5	C7	126.521	H4	C3	C5	120.794
C5	C7	H8	110.015	C5	C7	H9	107.986
C5	C7	C10	112.519	H6	C5	C7	116.562
C7	C10	H11	111.131	C7	C10	H12	111.482
C7	C10	H13	110.587	H8	C7	H9	106.680
H8	C7	C10	110.498	H9	C7	C10	108.933
H11	C10	H12	107.816	H11	C10	H13	107.966
H12	C10	H13	107.706

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.044
2	N	-0.142
3	C	-0.011
4	H	0.060
5	C	-0.030
6	H	0.033
7	C	-0.054
8	H	0.062
9	H	0.064
10	C	-0.095
11	H	0.060
12	H	0.047
13	H	0.051

	x	y	z	Total
	3.332	2.360	0.077	4.084
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	202.151
(<r²>)^1/2	14.218

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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