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	hartrees
Energy at 0K	-247.772422
Energy at 298.15K	-247.779316
Nuclear repulsion energy	195.006190

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3085	2.48
2	A'	3096	3068	5.44
3	A'	3065	3037	18.58
4	A'	2987	2960	12.74
5	A'	2957	2930	9.93
6	A'	2234	2214	11.57
7	A'	1644	1629	21.90
8	A'	1523	1509	8.83
9	A'	1474	1460	19.81
10	A'	1415	1402	11.10
11	A'	1359	1346	1.93
12	A'	1327	1315	0.82
13	A'	1287	1275	7.57
14	A'	1093	1083	0.82
15	A'	1060	1050	3.90
16	A'	981	972	4.28
17	A'	878	870	5.34
18	A'	585	580	0.48
19	A'	527	523	0.65
20	A'	273	271	0.91
21	A'	154	153	2.25
22	A"	3060	3032	19.82
23	A"	2980	2953	5.89
24	A"	1522	1508	10.51
25	A"	1293	1281	0.01
26	A"	1099	1089	0.62
27	A"	969	960	42.68
28	A"	856	848	11.35
29	A"	750	743	2.38
30	A"	540	535	3.62
31	A"	279	277	0.13
32	A"	181	180	0.29
33	A"	128	127	2.10

Atom	x (Å)	y (Å)	z (Å)
N1	-1.415	2.837	0.000
C2	-0.775	1.844	0.000
H3	1.088	0.783	0.000
C4	0.000	0.652	0.000
H5	-1.640	-0.681	0.000
C6	-0.547	-0.585	0.000
H7	-0.073	-2.469	0.884
H8	-0.073	-2.469	-0.884
C9	0.239	-1.875	0.000
H10	2.263	-2.693	0.000
H11	2.105	-1.155	-0.897
H12	2.105	-1.155	0.897
C13	1.771	-1.705	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1813	3.2375	2.6026	3.5255	3.5303	5.5434	5.5434	4.9937	6.6409	5.3971	5.3971	5.5479
C2	1.1813		2.1437	1.4214	2.6691	2.4396	4.4577	4.4577	3.8546	5.4598	4.2536	4.2536	4.3679
H3	3.2375	2.1437		1.0954	3.0954	2.1312	3.5638	3.5638	2.7901	3.6686	2.3653	2.3653	2.5800
C4	2.6026	1.4214	1.0954		2.1136	1.3528	3.2447	3.2447	2.5387	4.0386	2.9160	2.9160	2.9487
H5	3.5255	2.6691	3.0954	2.1136		1.0971	2.5357	2.5357	2.2256	4.3906	3.8798	3.8798	3.5612
C6	3.5303	2.4396	2.1312	1.3528	1.0971		2.1340	2.1340	1.5104	3.5125	2.8570	2.8570	2.5744
H7	5.5434	4.4577	3.5638	3.2447	2.5357	2.1340		1.7689	1.1099	2.5085	3.1059	2.5439	2.1835
H8	5.5434	4.4577	3.5638	3.2447	2.5357	2.1340	1.7689		1.1099	2.5085	2.5439	3.1059	2.1835
C9	4.9937	3.8546	2.7901	2.5387	2.2256	1.5104	1.1099	1.1099		2.1833	2.1926	2.1926	1.5419
H10	6.6409	5.4598	3.6686	4.0386	4.3906	3.5125	2.5085	2.5085	2.1833		1.7873	1.7873	1.1032
H11	5.3971	4.2536	2.3653	2.9160	3.8798	2.8570	3.1059	2.5439	2.1926	1.7873		1.7950	1.1044
H12	5.3971	4.2536	2.3653	2.9160	3.8798	2.8570	2.5439	3.1059	2.1926	1.7873	1.7950		1.1044
C13	5.5479	4.3679	2.5800	2.9487	3.5612	2.5744	2.1835	2.1835	1.5419	1.1032	1.1044	1.1044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.737	C2	C4	H3	116.213
C2	C4	C6	123.115	H3	C4	C6	120.672
C4	C6	H5	118.875	C4	C6	C9	124.823
H5	C6	C9	116.302	C6	C9	H7	108.086
C6	C9	H8	108.086	C6	C9	C13	115.006
H7	C9	H8	105.666	H7	C9	C13	109.783
H8	C9	C13	109.783	C9	C13	H10	110.160
C9	C13	H11	110.817	C9	C13	H12	110.817
H10	C13	H11	108.122	H10	C13	H12	108.122
H11	C13	H12	108.715

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

using model chemistry: PBEPBE/3-21G

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	-0.488
2	C	0.302
3	H	0.245
4	C	-0.206
5	H	0.223
6	C	-0.113
7	H	0.236
8	H	0.236
9	C	-0.472
10	H	0.217
11	H	0.215
12	H	0.215
13	C	-0.609

	x	y	z	Total
	1.885	-4.099	0.000	4.512
CHELPG
AIM
ESP

	x	y	z
x	7.400	-1.818	0.000
y	-1.818	12.256	0.000
z	0.000	0.000	4.543

<r²>	227.337
(<r²>)^1/2	15.078

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

using model chemistry: PBEPBE/3-21G

States and conformations

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