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	hartrees
Energy at 0K	-249.138710
Energy at 298.15K	-249.145203
Nuclear repulsion energy	192.947848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	3059	15.07
2	A	3079	3037	27.65
3	A	3063	3021	2.07
4	A	3031	2990	14.51
5	A	3020	2979	2.28
6	A	2973	2932	22.08
7	A	2963	2923	7.12
8	A	2281	2250	8.28
9	A	1705	1682	2.11
10	A	1453	1433	10.09
11	A	1441	1422	7.45
12	A	1411	1392	9.49
13	A	1374	1355	2.15
14	A	1311	1293	1.52
15	A	1293	1275	0.55
16	A	1254	1237	6.13
17	A	1185	1169	0.20
18	A	1106	1091	0.42
19	A	1061	1046	4.93
20	A	1028	1014	0.12
21	A	969	956	28.59
22	A	927	914	10.55
23	A	923	910	4.64
24	A	874	862	0.28
25	A	741	730	0.60
26	A	551	544	0.82
27	A	441	435	0.42
28	A	371	366	0.39
29	A	284	280	1.03
30	A	257	253	4.67
31	A	207	204	1.33
32	A	133	131	3.41
33	A	69	68	1.90

Atom	x (Å)	y (Å)	z (Å)
H1	3.635	0.273	0.086
H2	3.106	-1.150	-0.824
H3	2.758	-1.038	0.925
C4	2.814	-0.461	-0.011
H5	1.486	0.818	-1.246
C6	1.514	0.219	-0.325
H7	0.402	-0.451	1.349
C8	0.406	0.147	0.429
C9	-0.888	0.861	0.094
N10	-2.916	-0.813	-0.163
C11	-2.020	-0.064	-0.054
H12	-0.780	1.438	-0.841
H13	-1.152	1.587	0.887

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7693	1.7866	1.1046	2.5858	2.1602	3.5459	3.2497	4.5605	6.6451	5.6664	4.6587	5.0284
H2	1.7693		1.7859	1.1046	2.5833	2.1574	3.5386	3.2472	4.5646	6.0678	5.2959	4.6686	5.3433
H3	1.7866	1.7859		1.1011	3.1263	2.1647	2.4651	2.6800	4.1935	5.7817	4.9732	4.6650	4.7097
C4	1.1046	1.1046	1.1011		2.2188	1.4998	2.7698	2.5230	3.9323	5.7436	4.8508	4.1486	4.5535
H5	2.5858	2.5833	3.1263	2.2188		1.0996	3.0858	2.1037	2.7268	4.8186	3.8069	2.3841	3.4795
C6	2.1602	2.1574	2.1647	1.4998	1.0996		2.1185	1.3428	2.5217	4.5523	3.5560	2.6489	3.2331
H7	3.5459	3.5386	2.4651	2.7698	3.0858	2.1185		1.0970	2.2265	3.6639	2.8252	3.1241	2.6041
C8	3.2497	3.2472	2.6800	2.5230	2.1037	1.3428	1.0970		1.5148	3.5085	2.4823	2.1646	2.1702
C9	4.5605	4.5646	4.1935	3.9323	2.7268	2.5217	2.2265	1.5148		2.6428	1.4692	1.1044	1.1075
N10	6.6451	6.0678	5.7817	5.7436	4.8186	4.5523	3.6639	3.5085	2.6428		1.1736	3.1773	3.1587
C11	5.6664	5.2959	4.9732	4.8508	3.8069	3.5560	2.8252	2.4823	1.4692	1.1736		2.1008	2.0892
H12	4.6587	4.6686	4.6650	4.1486	2.3841	2.6489	3.1241	2.1646	1.1044	3.1773	2.1008		1.7744
H13	5.0284	5.3433	4.7097	4.5535	3.4795	3.2331	2.6041	2.1702	1.1075	3.1587	2.0892	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.426	H1	C4	H3	108.181
H1	C4	C6	111.178	H2	C4	H3	108.131
H2	C4	C6	110.961	H3	C4	C6	111.753
C4	C6	H5	116.365	C4	C6	C8	125.046
H5	C6	C8	118.589	C6	C8	H7	120.186
C6	C8	C9	123.768	H7	C8	C9	116.046
C8	C9	C11	112.577	C8	C9	H12	110.487
C8	C9	H13	110.755	C9	C11	N10	179.182
C11	C9	H12	108.596	C11	C9	H13	107.520
H12	C9	H13	106.679

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: PBEPBE/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	H	0.140
2	H	0.144
3	H	0.133
4	C	-0.408
5	H	0.099
6	C	-0.062
7	H	0.113
8	C	-0.056
9	C	-0.339
10	N	-0.461
11	C	0.348
12	H	0.170
13	H	0.179

	x	y	z	Total
	3.578	2.153	0.288	4.186
CHELPG
AIM
ESP

	x	y	z
x	12.228	0.447	-0.804
y	0.447	6.812	-0.400
z	-0.804	-0.400	6.578

<r²>	237.011
(<r²>)^1/2	15.395

All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)