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	hartrees
Energy at 0K	-249.413347
Energy at 298.15K	-249.420208
Nuclear repulsion energy	196.169492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3086	1.54
2	A'	3193	3060	5.01
3	A'	3157	3026	17.73
4	A'	3066	2938	15.78
5	A'	3042	2916	15.38
6	A'	2370	2271	29.29
7	A'	1730	1658	28.89
8	A'	1486	1424	4.18
9	A'	1441	1381	14.64
10	A'	1413	1354	5.85
11	A'	1374	1317	7.57
12	A'	1326	1271	1.31
13	A'	1283	1230	1.33
14	A'	1128	1081	4.64
15	A'	1081	1036	6.01
16	A'	995	954	1.42
17	A'	918	880	5.57
18	A'	584	560	0.48
19	A'	513	492	0.02
20	A'	259	248	1.24
21	A'	147	141	3.45
22	A"	3150	3019	19.32
23	A"	3072	2944	7.38
24	A"	1478	1417	8.03
25	A"	1283	1230	0.10
26	A"	1096	1050	1.81
27	A"	1001	960	28.25
28	A"	853	818	9.70
29	A"	736	705	0.84
30	A"	496	476	4.77
31	A"	285	273	0.01
32	A"	183	176	0.15
33	A"	129	123	3.28

Atom	x (Å)	y (Å)	z (Å)
N1	-1.482	2.786	0.000
C2	-0.825	1.827	0.000
H3	1.077	0.842	0.000
C4	0.000	0.663	0.000
H5	-1.598	-0.688	0.000
C6	-0.510	-0.578	0.000
H7	-0.045	-2.440	0.872
H8	-0.045	-2.440	-0.872
C9	0.280	-1.845	0.000
H10	2.275	-2.683	0.000
H11	2.144	-1.155	-0.890
H12	2.144	-1.155	0.890
C13	1.792	-1.697	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1624	3.2137	2.5888	3.4756	3.5015	5.4894	5.4894	4.9549	6.6353	5.4288	5.4288	5.5511
C2	1.1624		2.1417	1.4264	2.6313	2.4257	4.4245	4.4245	3.8349	5.4729	4.3010	4.3010	4.3893
H3	3.2137	2.1417		1.0913	3.0813	2.1288	3.5758	3.5758	2.8023	3.7229	2.4325	2.4325	2.6374
C4	2.5888	1.4264	1.0913		2.0930	1.3420	3.2238	3.2238	2.5241	4.0467	2.9488	2.9488	2.9634
H5	3.4756	2.6313	3.0813	2.0930		1.0941	2.4985	2.4985	2.2062	4.3570	3.8750	3.8750	3.5368
C6	3.5015	2.4257	2.1288	1.3420	1.0941		2.1079	2.1079	1.4931	3.4910	2.8579	2.8579	2.5590
H7	5.4894	4.4245	3.5758	3.2238	2.4985	2.1079		1.7447	1.1047	2.4906	3.0901	2.5386	2.1647
H8	5.4894	4.4245	3.5758	3.2238	2.4985	2.1079	1.7447		1.1047	2.4906	2.5386	3.0901	2.1647
C9	4.9549	3.8349	2.8023	2.5241	2.2062	1.4931	1.1047	1.1047		2.1638	2.1778	2.1778	1.5187
H10	6.6353	5.4729	3.7229	4.0467	4.3570	3.4910	2.4906	2.4906	2.1638		1.7732	1.7732	1.0983
H11	5.4288	4.3010	2.4325	2.9488	3.8750	2.8579	3.0901	2.5386	2.1778	1.7732		1.7792	1.0999
H12	5.4288	4.3010	2.4325	2.9488	3.8750	2.8579	2.5386	3.0901	2.1778	1.7732	1.7792		1.0999
C13	5.5511	4.3893	2.6374	2.9634	3.5368	2.5590	2.1647	2.1647	1.5187	1.0983	1.0999	1.0999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.121	C2	C4	H3	115.930
C2	C4	C6	122.349	H3	C4	C6	121.720
C4	C6	H5	118.092	C4	C6	C9	125.740
H5	C6	C9	116.168	C6	C9	H7	107.526
C6	C9	H8	107.526	C6	C9	C13	116.342
H7	C9	H8	104.307	H7	C9	C13	110.207
H8	C9	C13	110.207	C9	C13	H10	110.523
C9	C13	H11	111.541	C9	C13	H12	111.541
H10	C13	H11	107.549	H10	C13	H12	107.549
H11	C13	H12	107.957

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

using model chemistry: mPW1PW91/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	N	-0.146
2	C	-0.024
3	H	0.055
4	C	-0.041
5	H	0.037
6	C	-0.019
7	H	0.067
8	H	0.067
9	C	-0.070
10	H	0.051
11	H	0.059
12	H	0.059
13	C	-0.096

	x	y	z	Total
	2.123	-4.301	0.000	4.796
CHELPG
AIM
ESP

<r²>	226.345
(<r²>)^1/2	15.045

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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