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	hartrees
Energy at 0K	-42.342569
Energy at 298.15K	-42.349297
Nuclear repulsion energy	103.235339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3077	4.32
2	A'	3142	3045	10.79
3	A'	3095	3000	39.55
4	A'	3022	2930	23.63
5	A'	2998	2906	24.71
6	A'	2276	2207	29.45
7	A'	1665	1614	25.30
8	A'	1518	1472	5.56
9	A'	1478	1433	10.74
10	A'	1425	1382	5.19
11	A'	1375	1333	11.28
12	A'	1323	1283	1.53
13	A'	1289	1249	1.83
14	A'	1097	1064	1.66
15	A'	1047	1015	4.32
16	A'	970	941	2.19
17	A'	880	853	4.01
18	A'	563	546	0.16
19	A'	497	482	0.03
20	A'	253	245	1.01
21	A'	145	140	3.73
22	A"	3091	2996	42.49
23	A"	3017	2925	15.52
24	A"	1514	1468	8.90
25	A"	1285	1246	0.59
26	A"	1099	1065	1.90
27	A"	995	964	37.11
28	A"	837	811	6.66
29	A"	729	706	0.35
30	A"	476	461	3.74
31	A"	278	270	0.04
32	A"	177	171	0.08
33	A"	122	119	3.39

Atom	x (Å)	y (Å)	z (Å)
N1	-1.369	2.970	0.000
C2	-0.766	1.970	0.000
H3	1.082	0.865	0.000
C4	0.000	0.746	0.000
H5	-1.682	-0.511	0.000
C6	-0.591	-0.468	0.000
H7	-0.232	-2.372	0.873
H8	-0.232	-2.372	-0.873
C9	0.125	-1.802	0.000
H10	2.077	-2.767	0.000
H11	2.051	-1.235	-0.889
H12	2.051	-1.235	0.889
C13	1.665	-1.750	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1676	3.2310	2.6108	3.4948	3.5249	5.5307	5.5307	5.0001	6.6916	5.4926	5.4926	5.6109
C2	1.1676		2.1534	1.4433	2.6446	2.4443	4.4607	4.4607	3.8756	5.5240	4.3587	4.3587	4.4439
H3	3.2310	2.1534		1.0887	3.0879	2.1395	3.6008	3.6008	2.8334	3.7650	2.4775	2.4775	2.6792
C4	2.6108	1.4433	1.0887		2.1004	1.3511	3.2467	3.2467	2.5516	4.0811	2.9874	2.9874	3.0010
H5	3.4948	2.6446	3.0879	2.1004		1.0919	2.5158	2.5158	2.2210	4.3840	3.9056	3.9056	3.5692
C6	3.5249	2.4443	2.1395	1.3511	1.0919		2.1250	2.1250	1.5138	3.5215	2.8915	2.8915	2.5949
H7	5.5307	4.4607	3.6008	3.2467	2.5158	2.1250		1.7464	1.1021	2.4998	3.0999	2.5507	2.1786
H8	5.5307	4.4607	3.6008	3.2467	2.5158	2.1250	1.7464		1.1021	2.4998	2.5507	3.0999	2.1786
C9	5.0001	3.8756	2.8334	2.5516	2.2210	1.5138	1.1021	1.1021		2.1773	2.1959	2.1959	1.5407
H10	6.6916	5.5240	3.7650	4.0811	4.3840	3.5215	2.4998	2.4998	2.1773		1.7707	1.7707	1.0966
H11	5.4926	4.3587	2.4775	2.9874	3.9056	2.8915	3.0999	2.5507	2.1959	1.7707		1.7772	1.0975
H12	5.4926	4.3587	2.4775	2.9874	3.9056	2.8915	2.5507	3.0999	2.1959	1.7707	1.7772		1.0975
C13	5.6109	4.4439	2.6792	3.0010	3.5692	2.5949	2.1786	2.1786	1.5407	1.0966	1.0975	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.035	C2	C4	H3	115.823
C2	C4	C6	121.991	H3	C4	C6	122.185
C4	C6	H5	118.194	C4	C6	C9	125.813
H5	C6	C9	115.993	C6	C9	H7	107.604
C6	C9	H8	107.604	C6	C9	C13	116.314
H7	C9	H8	104.804	H7	C9	C13	109.932
H8	C9	C13	109.932	C9	C13	H10	110.156
C9	C13	H11	111.578	C9	C13	H12	111.578
H10	C13	H11	107.618	H10	C13	H12	107.618
H11	C13	H12	108.122

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

using model chemistry: B3LYP/CEP-121G*

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	0.024
2	C	-0.255
3	H	0.221
4	C	-0.093
5	H	0.211
6	C	-0.145
7	H	0.176
8	H	0.176
9	C	-0.288
10	H	0.184
11	H	0.173
12	H	0.173
13	C	-0.555

	x	y	z	Total
	1.930	-4.579	0.000	4.969
CHELPG
AIM
ESP

	x	y	z
x	8.526	-1.607	0.000
y	-1.607	13.665	0.000
z	0.000	0.000	6.025

<r²>	180.547
(<r²>)^1/2	13.437

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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