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	hartrees
Energy at 0K	-42.252250
Energy at 298.15K	-42.259025
Nuclear repulsion energy	102.296072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3109	5.28
2	A'	3164	3064	16.33
3	A'	3125	3027	58.59
4	A'	3038	2942	26.38
5	A'	3017	2921	32.96
6	A'	2231	2160	36.54
7	A'	1685	1632	22.57
8	A'	1521	1472	8.26
9	A'	1485	1438	15.45
10	A'	1433	1388	9.56
11	A'	1383	1339	5.80
12	A'	1343	1301	1.98
13	A'	1302	1261	4.20
14	A'	1115	1080	2.57
15	A'	1075	1041	2.44
16	A'	988	956	5.86
17	A'	894	865	5.49
18	A'	566	548	0.10
19	A'	499	483	0.48
20	A'	257	249	1.10
21	A'	148	144	3.29
22	A"	3126	3027	66.67
23	A"	3051	2954	23.16
24	A"	1517	1469	10.79
25	A"	1282	1242	0.30
26	A"	1114	1078	4.33
27	A"	1027	995	58.72
28	A"	889	861	8.82
29	A"	752	729	4.38
30	A"	481	466	2.78
31	A"	272	264	0.17
32	A"	175	169	0.07
33	A"	124	120	2.99

Atom	x (Å)	y (Å)	z (Å)
N1	-1.393	2.999	0.000
C2	-0.773	1.978	0.000
H3	1.085	0.860	0.000
C4	0.000	0.746	0.000
H5	-1.697	-0.535	0.000
C6	-0.602	-0.489	0.000
H7	-0.212	-2.404	0.880
H8	-0.212	-2.404	-0.880
C9	0.133	-1.826	0.000
H10	2.121	-2.754	0.000
H11	2.057	-1.213	-0.894
H12	2.057	-1.213	0.894
C13	1.683	-1.741	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1940	3.2736	2.6487	3.5466	3.5767	5.6001	5.6001	5.0604	6.7409	5.5169	5.5169	5.6508
C2	1.1940		2.1689	1.4547	2.6776	2.4735	4.5051	4.5051	3.9108	5.5469	4.3577	4.3577	4.4574
H3	3.2736	2.1689		1.0914	3.1128	2.1604	3.6214	3.6214	2.8499	3.7594	2.4576	2.4576	2.6693
C4	2.6487	1.4547	1.0914		2.1262	1.3740	3.2777	3.2777	2.5754	4.0923	2.9775	2.9775	3.0033
H5	3.5466	2.6776	3.1128	2.1262		1.0965	2.5446	2.5446	2.2402	4.4161	3.9179	3.9179	3.5892
C6	3.5767	2.4735	2.1604	1.3740	1.0965		2.1432	2.1432	1.5255	3.5412	2.8964	2.8964	2.6053
H7	5.6001	4.5051	3.6214	3.2777	2.5446	2.1432		1.7606	1.1084	2.5178	3.1168	2.5624	2.1921
H8	5.6001	4.5051	3.6214	3.2777	2.5446	2.1432	1.7606		1.1084	2.5178	2.5624	3.1168	2.1921
C9	5.0604	3.9108	2.8499	2.5754	2.2402	1.5255	1.1084	1.1084		2.1934	2.2077	2.2077	1.5519
H10	6.7409	5.5469	3.7594	4.0923	4.4161	3.5412	2.5178	2.5178	2.1934		1.7829	1.7829	1.1031
H11	5.5169	4.3577	2.4576	2.9775	3.9179	2.8964	3.1168	2.5624	2.2077	1.7829		1.7885	1.1039
H12	5.5169	4.3577	2.4576	2.9775	3.9179	2.8964	2.5624	3.1168	2.2077	1.7829	1.7885		1.1039
C13	5.6508	4.4574	2.6693	3.0033	3.5892	2.6053	2.1921	2.1921	1.5519	1.1031	1.1039	1.1039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.180	C2	C4	H3	116.093
C2	C4	C6	121.930	H3	C4	C6	121.977
C4	C6	H5	118.349	C4	C6	C9	125.224
H5	C6	C9	116.427	C6	C9	H7	107.873
C6	C9	H8	107.873	C6	C9	C13	115.682
H7	C9	H8	105.162	H7	C9	C13	109.854
H8	C9	C13	109.854	C9	C13	H10	110.259
C9	C13	H11	111.341	C9	C13	H12	111.341
H10	C13	H11	107.773	H10	C13	H12	107.773
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	0.395
2	C	-0.741
3	H	0.310
4	C	-0.084
5	H	0.288
6	C	-0.253
7	H	0.138
8	H	0.138
9	C	-0.254
10	H	0.184
11	H	0.135
12	H	0.135
13	C	-0.392

	x	y	z	Total
	2.030	-4.827	0.000	5.237
CHELPG
AIM
ESP

	x	y	z
x	7.797	-1.623	0.000
y	-1.623	13.185	0.000
z	0.000	0.000	5.238

<r²>	183.088
(<r²>)^1/2	13.531

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)