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	hartrees
Energy at 0K	-249.406921
Energy at 298.15K	-249.413768
Nuclear repulsion energy	196.510627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3072	1.66
2	A'	3202	3047	6.13
3	A'	3166	3013	19.96
4	A'	3077	2927	16.18
5	A'	3050	2902	14.27
6	A'	2377	2262	30.12
7	A'	1733	1649	28.95
8	A'	1523	1449	5.49
9	A'	1477	1405	12.39
10	A'	1436	1366	7.14
11	A'	1392	1324	7.14
12	A'	1343	1278	1.34
13	A'	1304	1241	2.26
14	A'	1128	1074	3.43
15	A'	1084	1031	4.91
16	A'	1001	952	1.93
17	A'	915	871	4.49
18	A'	583	555	0.65
19	A'	513	488	0.07
20	A'	261	248	1.34
21	A'	147	140	4.16
22	A"	3157	3003	22.28
23	A"	3080	2930	8.54
24	A"	1517	1443	8.54
25	A"	1297	1234	0.10
26	A"	1109	1055	1.54
27	A"	1008	959	30.41
28	A"	859	817	9.64
29	A"	741	705	0.57
30	A"	499	474	6.72
31	A"	283	269	0.01
32	A"	183	174	0.02
33	A"	126	120	3.74

Atom	x (Å)	y (Å)	z (Å)
N1	-1.478	2.783	0.000
C2	-0.822	1.824	0.000
H3	1.071	0.834	0.000
C4	0.000	0.661	0.000
H5	-1.594	-0.687	0.000
C6	-0.512	-0.577	0.000
H7	-0.041	-2.437	0.869
H8	-0.041	-2.437	-0.869
C9	0.277	-1.846	0.000
H10	2.274	-2.670	0.000
H11	2.137	-1.151	-0.885
H12	2.137	-1.151	0.885
C13	1.790	-1.691	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1615	3.2083	2.5860	3.4717	3.4961	5.4832	5.4832	4.9501	6.6188	5.4146	5.4146	5.5405
C2	1.1615		2.1362	1.4246	2.6271	2.4214	4.4184	4.4184	3.8310	5.4573	4.2879	4.2879	4.3798
H3	3.2083	2.1362		1.0850	3.0687	2.1211	3.5626	3.5626	2.7949	3.7049	2.4204	2.4204	2.6259
C4	2.5860	1.4246	1.0850		2.0874	1.3398	3.2174	3.2174	2.5216	4.0329	2.9375	2.9375	2.9558
H5	3.4717	2.6271	3.0687	2.0874		1.0875	2.4961	2.4961	2.2014	4.3470	3.8623	3.8623	3.5305
C6	3.4961	2.4214	2.1211	1.3398	1.0875		2.1060	2.1060	1.4941	3.4846	2.8510	2.8510	2.5579
H7	5.4832	4.4184	3.5626	3.2174	2.4961	2.1060		1.7377	1.0982	2.4837	3.0777	2.5292	2.1599
H8	5.4832	4.4184	3.5626	3.2174	2.4961	2.1060	1.7377		1.0982	2.4837	2.5292	3.0777	2.1599
C9	4.9501	3.8310	2.7949	2.5216	2.2014	1.4941	1.0982	1.0982		2.1600	2.1731	2.1731	1.5208
H10	6.6188	5.4573	3.7049	4.0329	4.3470	3.4846	2.4837	2.4837	2.1600		1.7636	1.7636	1.0917
H11	5.4146	4.2879	2.4204	2.9375	3.8623	2.8510	3.0777	2.5292	2.1731	1.7636		1.7699	1.0932
H12	5.4146	4.2879	2.4204	2.9375	3.8623	2.8510	2.5292	3.0777	2.1731	1.7636	1.7699		1.0932
C13	5.5405	4.3798	2.6259	2.9558	3.5305	2.5579	2.1599	2.1599	1.5208	1.0917	1.0932	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.134	C2	C4	H3	116.032
C2	C4	C6	122.285	H3	C4	C6	121.683
C4	C6	H5	118.255	C4	C6	C9	125.615
H5	C6	C9	116.130	C6	C9	H7	107.688
C6	C9	H8	107.688	C6	C9	C13	116.079
H7	C9	H8	104.592	H7	C9	C13	110.069
H8	C9	C13	110.069	C9	C13	H10	110.469
C9	C13	H11	111.423	C9	C13	H12	111.423
H10	C13	H11	107.637	H10	C13	H12	107.637
H11	C13	H12	108.087

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

using model chemistry: mPW1PW91/6-31G**

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	-0.494
2	C	0.304
3	H	0.170
4	C	-0.128
5	H	0.155
6	C	-0.060
7	H	0.159
8	H	0.159
9	C	-0.288
10	H	0.145
11	H	0.146
12	H	0.146
13	C	-0.415

	x	y	z	Total
	2.165	-4.386	0.000	4.891
CHELPG
AIM
ESP

<r²>	225.570
(<r²>)^1/2	15.019

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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