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	hartrees
Energy at 0K	-248.792318
Energy at 298.15K	-248.799034
HF Energy	-247.917138
Nuclear repulsion energy	196.398893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3077	1.68
2	A'	3201	3035	6.61
3	A'	3181	3016	22.55
4	A'	3088	2927	17.20
5	A'	3075	2914	13.50
6	A'	2201	2086	0.04
7	A'	1702	1613	7.73
8	A'	1532	1452	4.47
9	A'	1490	1412	8.68
10	A'	1442	1367	5.64
11	A'	1402	1329	5.95
12	A'	1352	1282	0.32
13	A'	1315	1247	1.76
14	A'	1132	1073	1.97
15	A'	1079	1022	3.56
16	A'	994	942	1.37
17	A'	915	868	3.82
18	A'	578	547	0.40
19	A'	500	474	0.01
20	A'	262	248	0.78
21	A'	148	140	4.08
22	A"	3174	3009	22.80
23	A"	3112	2950	6.84
24	A"	1519	1440	8.57
25	A"	1299	1232	0.56
26	A"	1116	1057	1.62
27	A"	985	934	38.06
28	A"	838	795	4.72
29	A"	730	692	0.04
30	A"	439	416	4.11
31	A"	279	265	0.01
32	A"	165	156	0.07
33	A"	94	90	3.31

Atom	x (Å)	y (Å)	z (Å)
N1	-1.472	2.709	0.000
C2	-0.787	1.767	0.000
H3	1.032	0.815	0.000
C4	0.000	0.682	0.000
H5	-1.558	-0.638	0.000
C6	-0.517	-0.557	0.000
H7	-0.021	-2.377	0.893
H8	-0.021	-2.377	-0.893
C9	0.257	-1.813	0.000
H10	2.256	-2.641	0.000
H11	2.105	-1.128	-0.893
H12	2.105	-1.128	0.893
C13	1.781	-1.661	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1644	3.1390	2.5043	3.3473	3.4019	5.3634	5.3634	4.8410	6.5199	5.3208	5.3208	5.4473
C2	1.1644		2.0529	1.3399	2.5251	2.3391	4.3078	4.3078	3.7292	5.3558	4.1883	4.1883	4.2830
H3	3.1390	2.0529		1.0406	2.9699	2.0696	3.4783	3.4783	2.7405	3.6664	2.3929	2.3929	2.5869
C4	2.5043	1.3399	1.0406		2.0421	1.3427	3.1873	3.1873	2.5088	4.0164	2.9166	2.9166	2.9433
H5	3.3473	2.5251	2.9699	2.0421		1.0439	2.4871	2.4871	2.1624	4.3076	3.8021	3.8021	3.4926
C6	3.4019	2.3391	2.0696	1.3427	1.0439		2.0876	2.0876	1.4759	3.4687	2.8285	2.8285	2.5500
H7	5.3634	4.3078	3.4783	3.1873	2.4871	2.0876		1.7862	1.0922	2.4596	3.0445	2.4657	2.1353
H8	5.3634	4.3078	3.4783	3.1873	2.4871	2.0876	1.7862		1.0922	2.4596	2.4657	3.0445	2.1353
C9	4.8410	3.7292	2.7405	2.5088	2.1624	1.4759	1.0922	1.0922		2.1631	2.1637	2.1637	1.5321
H10	6.5199	5.3558	3.6664	4.0164	4.3076	3.4687	2.4596	2.4596	2.1631		1.7629	1.7629	1.0889
H11	5.3208	4.1883	2.3929	2.9166	3.8021	2.8285	3.0445	2.4657	2.1637	1.7629		1.7856	1.0887
H12	5.3208	4.1883	2.3929	2.9166	3.8021	2.8285	2.4657	3.0445	2.1637	1.7629	1.7856		1.0887
C13	5.4473	4.2830	2.5869	2.9433	3.4926	2.5500	2.1353	2.1353	1.5321	1.0889	1.0887	1.0887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.940	C2	C4	H3	118.624
C2	C4	C6	121.374	H3	C4	C6	120.002
C4	C6	H5	117.109	C4	C6	C9	125.702
H5	C6	C9	117.188	C6	C9	H7	107.821
C6	C9	H8	107.821	C6	C9	C13	115.921
H7	C9	H8	109.720	H7	C9	C13	107.737
H8	C9	C13	107.737	C9	C13	H10	110.094
C9	C13	H11	110.152	C9	C13	H12	110.152
H10	C13	H11	108.106	H10	C13	H12	108.106
H11	C13	H12	110.182

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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