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	hartrees
Energy at 0K	-248.666047
Energy at 298.15K	-248.672885
HF Energy	-247.841363
Nuclear repulsion energy	195.975456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3068	1.54
2	A'	3218	3021	7.01
3	A'	3189	2993	22.67
4	A'	3106	2915	14.48
5	A'	3086	2897	14.57
6	A'	2435	2286	11.34
7	A'	1768	1660	9.06
8	A'	1568	1472	5.86
9	A'	1540	1446	6.25
10	A'	1481	1390	6.77
11	A'	1436	1348	5.40
12	A'	1378	1293	0.31
13	A'	1344	1261	2.62
14	A'	1151	1081	2.03
15	A'	1099	1032	2.87
16	A'	1014	952	3.09
17	A'	929	872	2.97
18	A'	587	551	0.43
19	A'	511	479	0.04
20	A'	267	250	1.26
21	A'	153	143	4.73
22	A"	3184	2988	24.83
23	A"	3117	2925	10.24
24	A"	1560	1464	8.12
25	A"	1333	1251	0.18
26	A"	1149	1079	1.59
27	A"	1014	951	32.89
28	A"	862	809	8.49
29	A"	754	707	0.10
30	A"	472	443	5.89
31	A"	288	270	0.01
32	A"	177	166	0.04
33	A"	116	108	3.97

Atom	x (Å)	y (Å)	z (Å)
N1	-1.551	2.751	0.000
C2	-0.865	1.814	0.000
H3	1.065	0.866	0.000
C4	0.000	0.663	0.000
H5	-1.579	-0.708	0.000
C6	-0.497	-0.582	0.000
H7	0.012	-2.442	0.873
H8	0.012	-2.442	-0.873
C9	0.314	-1.847	0.000
H10	2.330	-2.632	0.000
H11	2.162	-1.112	-0.887
H12	2.162	-1.112	0.887
C13	1.830	-1.660	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1614	3.2243	2.6007	3.4588	3.4950	5.4923	5.4923	4.9614	6.6358	5.4305	5.4305	5.5570
C2	1.1614		2.1502	1.4394	2.6208	2.4234	4.4316	4.4316	3.8457	5.4745	4.3019	4.3019	4.3959
H3	3.2243	2.1502		1.0846	3.0775	2.1303	3.5795	3.5795	2.8152	3.7198	2.4293	2.4293	2.6392
C4	2.6007	1.4394	1.0846		2.0911	1.3403	3.2250	3.2250	2.5294	4.0355	2.9344	2.9344	2.9568
H5	3.4588	2.6208	3.0775	2.0911		1.0891	2.5098	2.5098	2.2092	4.3566	3.8658	3.8658	3.5387
C6	3.4950	2.4234	2.1303	1.3403	1.0891		2.1167	2.1167	1.5029	3.4922	2.8528	2.8528	2.5642
H7	5.4923	4.4316	3.5795	3.2250	2.5098	2.1167		1.7453	1.0984	2.4836	3.0799	2.5279	2.1621
H8	5.4923	4.4316	3.5795	3.2250	2.5098	2.1167	1.7453		1.0984	2.4836	2.5279	3.0799	2.1621
C9	4.9614	3.8457	2.8152	2.5294	2.2092	1.5029	1.0984	1.0984		2.1632	2.1775	2.1775	1.5268
H10	6.6358	5.4745	3.7198	4.0355	4.3566	3.4922	2.4836	2.4836	2.1632		1.7680	1.7680	1.0934
H11	5.4305	4.3019	2.4293	2.9344	3.8658	2.8528	3.0799	2.5279	2.1775	1.7680		1.7737	1.0944
H12	5.4305	4.3019	2.4293	2.9344	3.8658	2.8528	2.5279	3.0799	2.1775	1.7680	1.7737		1.0944
C13	5.5570	4.3959	2.6392	2.9568	3.5387	2.5642	2.1621	2.1621	1.5268	1.0934	1.0944	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.286	C2	C4	H3	116.125
C2	C4	C6	121.301	H3	C4	C6	122.574
C4	C6	H5	118.432	C4	C6	C9	125.558
H5	C6	C9	116.010	C6	C9	H7	107.912
C6	C9	H8	107.912	C6	C9	C13	115.637
H7	C9	H8	105.211	H7	C9	C13	109.818
H8	C9	C13	109.818	C9	C13	H10	110.203
C9	C13	H11	111.285	C9	C13	H12	111.285
H10	C13	H11	107.834	H10	C13	H12	107.834
H11	C13	H12	108.264

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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