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	hartrees
Energy at 0K	-249.400053
Energy at 298.15K	-249.406904
Nuclear repulsion energy	195.255788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3086	3.86
2	A'	3173	3052	10.19
3	A'	3130	3011	29.90
4	A'	3050	2934	18.98
5	A'	3014	2899	20.01
6	A'	2295	2208	29.85
7	A'	1712	1647	24.38
8	A'	1552	1493	8.31
9	A'	1517	1459	12.94
10	A'	1464	1409	6.81
11	A'	1415	1361	4.59
12	A'	1371	1319	1.13
13	A'	1337	1286	4.89
14	A'	1131	1088	1.52
15	A'	1096	1054	3.27
16	A'	1009	971	4.14
17	A'	905	870	4.35
18	A'	585	563	0.35
19	A'	511	491	0.10
20	A'	264	254	1.12
21	A'	149	143	3.70
22	A"	3123	3004	33.13
23	A"	3036	2920	13.63
24	A"	1547	1489	9.14
25	A"	1315	1265	0.08
26	A"	1140	1097	0.90
27	A"	1018	979	35.72
28	A"	891	857	8.87
29	A"	770	741	1.78
30	A"	483	464	3.88
31	A"	275	265	0.02
32	A"	176	170	0.01
33	A"	122	117	3.84

Atom	x (Å)	y (Å)	z (Å)
N1	-1.430	2.835	0.000
C2	-0.791	1.849	0.000
H3	1.076	0.811	0.000
C4	0.000	0.663	0.000
H5	-1.615	-0.679	0.000
C6	-0.531	-0.576	0.000
H7	-0.074	-2.456	0.873
H8	-0.074	-2.456	-0.873
C9	0.246	-1.865	0.000
H10	2.244	-2.719	0.000
H11	2.129	-1.194	-0.887
H12	2.129	-1.194	0.887
C13	1.774	-1.731	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1754	3.2209	2.6009	3.5188	3.5278	5.5313	5.5313	4.9903	6.6599	5.4482	5.4482	5.5781
C2	1.1754		2.1353	1.4255	2.6589	2.4389	4.4504	4.4504	3.8561	5.4845	4.3089	4.3089	4.4037
H3	3.2209	2.1353		1.0860	3.0762	2.1228	3.5719	3.5719	2.8021	3.7192	2.4323	2.4323	2.6364
C4	2.6009	1.4255	1.0860		2.0998	1.3478	3.2392	3.2392	2.5398	4.0590	2.9605	2.9605	2.9794
H5	3.5188	2.6589	3.0762	2.0998		1.0894	2.5092	2.5092	2.2076	4.3658	3.8822	3.8822	3.5493
C6	3.5278	2.4389	2.1228	1.3478	1.0894		2.1223	2.1223	1.5052	3.5064	2.8709	2.8709	2.5783
H7	5.5313	4.4504	3.5719	3.2392	2.5092	2.1223		1.7457	1.1016	2.4910	3.0893	2.5388	2.1690
H8	5.5313	4.4504	3.5719	3.2392	2.5092	2.1223	1.7457		1.1016	2.4910	2.5388	3.0893	2.1690
C9	4.9903	3.8561	2.8021	2.5398	2.2076	1.5052	1.1016	1.1016		2.1728	2.1868	2.1868	1.5340
H10	6.6599	5.4845	3.7192	4.0590	4.3658	3.5064	2.4910	2.4910	2.1728		1.7690	1.7690	1.0947
H11	5.4482	4.3089	2.4323	2.9605	3.8822	2.8709	3.0893	2.5388	2.1868	1.7690		1.7747	1.0961
H12	5.4482	4.3089	2.4323	2.9605	3.8822	2.8709	2.5388	3.0893	2.1868	1.7690	1.7747		1.0961
C13	5.5781	4.4037	2.6364	2.9794	3.5493	2.5783	2.1690	2.1690	1.5340	1.0947	1.0961	1.0961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.283	C2	C4	H3	115.810
C2	C4	C6	123.124	H3	C4	C6	121.066
C4	C6	H5	118.603	C4	C6	C9	125.717
H5	C6	C9	115.680	C6	C9	H7	108.004
C6	C9	H8	108.004	C6	C9	C13	116.059
H7	C9	H8	104.817	H7	C9	C13	109.675
H8	C9	C13	109.675	C9	C13	H10	110.377
C9	C13	H11	111.405	C9	C13	H12	111.405
H10	C13	H11	107.696	H10	C13	H12	107.696
H11	C13	H12	108.105

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

using model chemistry: B3LYP/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	-0.263
2	C	0.022
3	H	0.176
4	C	-0.077
5	H	0.153
6	C	-0.050
7	H	0.159
8	H	0.159
9	C	-0.306
10	H	0.145
11	H	0.147
12	H	0.147
13	C	-0.414

	x	y	z	Total
	2.065	-4.410	0.000	4.869
CHELPG
AIM
ESP

	x	y	z
x	7.585	-1.769	0.000
y	-1.769	12.520	0.000
z	0.000	0.000	4.856

<r²>	228.768
(<r²>)^1/2	15.125

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

using model chemistry: B3LYP/6-31G

States and conformations

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