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	hartrees
Energy at 0K	-249.382573
Energy at 298.15K	-249.389399
Nuclear repulsion energy	195.791740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3088	1.58
2	A'	3173	3062	5.44
3	A'	3138	3028	18.33
4	A'	3049	2942	16.51
5	A'	3022	2917	15.90
6	A'	2346	2264	27.58
7	A'	1714	1654	28.75
8	A'	1478	1426	4.16
9	A'	1433	1382	14.87
10	A'	1404	1355	5.58
11	A'	1366	1318	7.78
12	A'	1319	1273	1.29
13	A'	1276	1232	1.29
14	A'	1119	1080	4.58
15	A'	1074	1037	5.96
16	A'	990	955	1.39
17	A'	910	878	5.66
18	A'	580	560	0.48
19	A'	509	492	0.02
20	A'	257	248	1.22
21	A'	145	140	3.35
22	A"	3131	3021	20.02
23	A"	3050	2943	7.89
24	A"	1471	1419	7.84
25	A"	1276	1231	0.10
26	A"	1089	1051	1.72
27	A"	994	959	27.91
28	A"	848	818	9.46
29	A"	732	706	0.88
30	A"	493	475	4.65
31	A"	283	273	0.01
32	A"	181	175	0.15
33	A"	127	123	3.26

Atom	x (Å)	y (Å)	z (Å)
N1	-1.479	2.796	0.000
C2	-0.823	1.833	0.000
H3	1.079	0.844	0.000
C4	0.000	0.666	0.000
H5	-1.601	-0.687	0.000
C6	-0.511	-0.577	0.000
H7	-0.051	-2.443	0.873
H8	-0.051	-2.443	-0.873
C9	0.277	-1.848	0.000
H10	2.270	-2.698	0.000
H11	2.148	-1.167	-0.891
H12	2.148	-1.167	0.891
C13	1.792	-1.708	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1651	3.2170	2.5923	3.4843	3.5089	5.4995	5.4995	4.9645	6.6511	5.4455	5.4455	5.5656
C2	1.1651		2.1430	1.4273	2.6369	2.4300	4.4318	4.4318	3.8416	5.4860	4.3151	4.3151	4.4012
H3	3.2170	2.1430		1.0930	3.0860	2.1321	3.5837	3.5837	2.8088	3.7371	2.4458	2.4458	2.6494
C4	2.5923	1.4273	1.0930		2.0963	1.3446	3.2303	3.2303	2.5298	4.0590	2.9617	2.9617	2.9744
H5	3.4843	2.6369	3.0860	2.0963		1.0957	2.5002	2.5002	2.2083	4.3632	3.8840	3.8840	3.5434
C6	3.5089	2.4300	2.1321	1.3446	1.0957		2.1109	2.1109	1.4953	3.4979	2.8661	2.8661	2.5653
H7	5.4995	4.4318	3.5837	3.2303	2.5002	2.1109		1.7466	1.1065	2.4937	3.0951	2.5432	2.1680
H8	5.4995	4.4318	3.5837	3.2303	2.5002	2.1109	1.7466		1.1065	2.4937	2.5432	3.0951	2.1680
C9	4.9645	3.8416	2.8088	2.5298	2.2083	1.4953	1.1065	1.1065		2.1673	2.1819	2.1819	1.5214
H10	6.6511	5.4860	3.7371	4.0590	4.3632	3.4979	2.4937	2.4937	2.1673		1.7755	1.7755	1.1000
H11	5.4455	4.3151	2.4458	2.9617	3.8840	2.8661	3.0951	2.5432	2.1819	1.7755		1.7817	1.1015
H12	5.4455	4.3151	2.4458	2.9617	3.8840	2.8661	2.5432	3.0951	2.1819	1.7755	1.7817		1.1015
C13	5.5656	4.4012	2.6494	2.9744	3.5434	2.5653	2.1680	2.1680	1.5214	1.1000	1.1015	1.1015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.069	C2	C4	H3	115.858
C2	C4	C6	122.464	H3	C4	C6	121.677
C4	C6	H5	118.063	C4	C6	C9	125.867
H5	C6	C9	116.070	C6	C9	H7	107.505
C6	C9	H8	107.505	C6	C9	C13	116.500
H7	C9	H8	104.231	H7	C9	C13	110.175
H8	C9	C13	110.175	C9	C13	H10	110.507
C9	C13	H11	111.581	C9	C13	H12	111.581
H10	C13	H11	107.515	H10	C13	H12	107.515
H11	C13	H12	107.954

All results from a given calculation for C₅H₇N ((E)-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	N	-0.141
2	C	-0.029
3	H	0.054
4	C	-0.038
5	H	0.037
6	C	-0.020
7	H	0.067
8	H	0.067
9	C	-0.069
10	H	0.051
11	H	0.059
12	H	0.059
13	C	-0.096

	x	y	z	Total
	2.113	-4.301	0.000	4.792
CHELPG
AIM
ESP

<r²>	227.265
(<r²>)^1/2	15.075

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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