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	hartrees
Energy at 0K	-41.982453
Energy at 298.15K	-41.989136
HF Energy	-41.176305
Nuclear repulsion energy	103.262400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3084	2.25
2	A'	3186	3036	8.79
3	A'	3169	3020	29.04
4	A'	3070	2925	18.74
5	A'	3061	2916	20.54
6	A'	2130	2029	0.00
7	A'	1676	1597	7.17
8	A'	1545	1472	6.36
9	A'	1508	1437	7.97
10	A'	1453	1385	6.59
11	A'	1403	1337	6.97
12	A'	1338	1275	0.43
13	A'	1304	1242	1.95
14	A'	1128	1075	2.01
15	A'	1066	1015	2.69
16	A'	979	933	2.30
17	A'	909	866	4.03
18	A'	567	540	0.25
19	A'	487	464	0.04
20	A'	257	245	0.69
21	A'	145	138	3.80
22	A"	3167	3017	30.36
23	A"	3104	2958	10.45
24	A"	1541	1469	9.75
25	A"	1301	1240	0.62
26	A"	1121	1068	1.81
27	A"	980	934	44.72
28	A"	834	795	5.50
29	A"	727	692	0.24
30	A"	446	425	3.35
31	A"	288	274	0.01
32	A"	165	157	0.01
33	A"	103	98	3.34

Atom	x (Å)	y (Å)	z (Å)
N1	-1.452	2.935	0.000
C2	-0.801	1.940	0.000
H3	1.078	0.874	0.000
C4	0.000	0.737	0.000
H5	-1.669	-0.543	0.000
C6	-0.579	-0.488	0.000
H7	-0.167	-2.378	0.876
H8	-0.167	-2.378	-0.876
C9	0.166	-1.803	0.000
H10	2.144	-2.692	0.000
H11	2.057	-1.164	-0.889
H12	2.057	-1.164	0.889
C13	1.697	-1.693	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1890	3.2631	2.6347	3.4846	3.5330	5.5359	5.5359	5.0069	6.6778	5.4690	5.4690	5.5979
C2	1.1890		2.1601	1.4458	2.6305	2.4388	4.4515	4.4515	3.8663	5.4889	4.3124	4.3124	4.4091
H3	3.2631	2.1601		1.0864	3.0909	2.1454	3.5908	3.5908	2.8286	3.7219	2.4300	2.4300	2.6407
C4	2.6347	1.4458	1.0864		2.1032	1.3553	3.2398	3.2398	2.5453	4.0436	2.9386	2.9386	2.9636
H5	3.4846	2.6305	3.0909	2.1032		1.0911	2.5279	2.5279	2.2260	4.3770	3.8809	3.8809	3.5574
C6	3.5330	2.4388	2.1454	1.3553	1.0911		2.1230	2.1230	1.5112	3.5030	2.8632	2.8632	2.5755
H7	5.5359	4.4515	3.5908	3.2398	2.5279	2.1230		1.7516	1.0992	2.4914	3.0879	2.5339	2.1709
H8	5.5359	4.4515	3.5908	3.2398	2.5279	2.1230	1.7516		1.0992	2.4914	2.5339	3.0879	2.1709
C9	5.0069	3.8663	2.8286	2.5453	2.2260	1.5112	1.0992	1.0992		2.1687	2.1854	2.1854	1.5355
H10	6.6778	5.4889	3.7219	4.0436	4.3770	3.5030	2.4914	2.4914	2.1687		1.7695	1.7695	1.0943
H11	5.4690	4.3124	2.4300	2.9386	3.8809	2.8632	3.0879	2.5339	2.1854	1.7695		1.7783	1.0952
H12	5.4690	4.3124	2.4300	2.9386	3.8809	2.8632	2.5339	3.0879	2.1854	1.7695	1.7783		1.0952
C13	5.5979	4.4091	2.6407	2.9636	3.5574	2.5755	2.1709	2.1709	1.5355	1.0943	1.0952	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.569	C2	C4	H3	116.374
C2	C4	C6	121.044	H3	C4	C6	122.582
C4	C6	H5	118.168	C4	C6	C9	125.153
H5	C6	C9	116.680	C6	C9	H7	107.797
C6	C9	H8	107.797	C6	C9	C13	115.413
H7	C9	H8	105.649	H7	C9	C13	109.856
H8	C9	C13	109.856	C9	C13	H10	109.975
C9	C13	H11	111.248	C9	C13	H12	111.248
H10	C13	H11	107.843	H10	C13	H12	107.843
H11	C13	H12	108.557

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

using model chemistry: MP2/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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All results from a given calculation for C5H7N ((E)-2-Pentenenitrile)

using model chemistry: MP2/CEP-121G*

States and conformations

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