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	hartrees
Energy at 0K	-42.318285
Energy at 298.15K	-42.325005
Nuclear repulsion energy	102.687220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3092	3.15
2	A'	3162	3054	10.33
3	A'	3121	3014	41.95
4	A'	3047	2943	22.26
5	A'	3025	2921	24.20
6	A'	2320	2240	42.19
7	A'	1695	1637	25.08
8	A'	1509	1457	5.12
9	A'	1467	1416	10.49
10	A'	1420	1372	5.73
11	A'	1368	1321	13.01
12	A'	1322	1277	1.12
13	A'	1280	1236	1.34
14	A'	1101	1063	2.77
15	A'	1056	1020	5.49
16	A'	979	945	2.50
17	A'	889	858	4.55
18	A'	563	544	0.19
19	A'	494	477	0.12
20	A'	253	245	1.05
21	A'	145	140	3.45
22	A"	3122	3015	49.30
23	A"	3052	2947	17.93
24	A"	1505	1453	8.64
25	A"	1278	1234	0.43
26	A"	1093	1055	5.33
27	A"	1014	979	48.89
28	A"	856	827	8.91
29	A"	727	702	1.91
30	A"	479	463	3.63
31	A"	280	270	0.13
32	A"	178	171	0.11
33	A"	126	121	2.84

Atom	x (Å)	y (Å)	z (Å)
N1	-1.424	2.963	0.000
C2	-0.792	1.964	0.000
H3	1.085	0.877	0.000
C4	0.000	0.746	0.000
H5	-1.685	-0.535	0.000
C6	-0.589	-0.488	0.000
H7	-0.195	-2.392	0.879
H8	-0.195	-2.392	-0.879
C9	0.151	-1.815	0.000
H10	2.135	-2.732	0.000
H11	2.064	-1.192	-0.894
H12	2.064	-1.192	0.894
C13	1.693	-1.722	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1826	3.2634	2.6350	3.5085	3.5509	5.5647	5.5647	5.0308	6.7163	5.4981	5.4981	5.6277
C2	1.1826		2.1691	1.4524	2.6540	2.4602	4.4838	4.4838	3.8943	5.5337	4.3488	4.3488	4.4455
H3	3.2634	2.1691		1.0927	3.1088	2.1598	3.6191	3.6191	2.8488	3.7586	2.4567	2.4567	2.6690
C4	2.6350	1.4524	1.0927		2.1170	1.3678	3.2653	3.2653	2.5654	4.0816	2.9688	2.9688	2.9933
H5	3.5085	2.6540	3.1088	2.1170		1.0966	2.5375	2.5375	2.2371	4.4066	3.9089	3.9089	3.5801
C6	3.5509	2.4602	2.1598	1.3678	1.0966		2.1341	2.1341	1.5190	3.5297	2.8864	2.8864	2.5945
H7	5.5647	4.4838	3.6191	3.2653	2.5375	2.1341		1.7583	1.1074	2.5140	3.1125	2.5581	2.1881
H8	5.5647	4.4838	3.6191	3.2653	2.5375	2.1341	1.7583		1.1074	2.5140	2.5581	3.1125	2.1881
C9	5.0308	3.8943	2.8488	2.5654	2.2371	1.5190	1.1074	1.1074		2.1865	2.2014	2.2014	1.5451
H10	6.7163	5.5337	3.7586	4.0816	4.4066	3.5297	2.5140	2.5140	2.1865		1.7823	1.7823	1.1026
H11	5.4981	4.3488	2.4567	2.9688	3.9089	2.8864	3.1125	2.5581	2.2014	1.7823		1.7878	1.1035
H12	5.4981	4.3488	2.4567	2.9688	3.9089	2.8864	2.5581	3.1125	2.2014	1.7823	1.7878		1.1035
C13	5.6277	4.4455	2.6690	2.9933	3.5801	2.5945	2.1881	2.1881	1.5451	1.1026	1.1035	1.1035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.261	C2	C4	H3	116.202
C2	C4	C6	121.436	H3	C4	C6	122.362
C4	C6	H5	117.998	C4	C6	C9	125.335
H5	C6	C9	116.667	C6	C9	H7	107.662
C6	C9	H8	107.662	C6	C9	C13	115.721
H7	C9	H8	105.099	H7	C9	C13	110.066
H8	C9	C13	110.066	C9	C13	H10	110.221
C9	C13	H11	111.342	C9	C13	H12	111.342
H10	C13	H11	107.791	H10	C13	H12	107.791
H11	C13	H12	108.210

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

using model chemistry: B3LYP/CEP-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	0.369
2	C	-0.690
3	H	0.322
4	C	-0.136
5	H	0.311
6	C	-0.291
7	H	0.140
8	H	0.140
9	C	-0.232
10	H	0.200
11	H	0.141
12	H	0.141
13	C	-0.415

	x	y	z	Total
	2.040	-4.671	0.000	5.097
CHELPG
AIM
ESP

	x	y	z
x	8.058	-1.755	0.000
y	-1.755	13.241	0.000
z	0.000	0.000	5.445

<r²>	181.369
(<r²>)^1/2	13.467

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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