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	hartrees
Energy at 0K	-249.188873
Energy at 298.15K
HF Energy	-248.913456
Nuclear repulsion energy	198.526385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3068	4.06
2	A	3195	3031	11.41
3	A	3169	3007	25.01
4	A	3161	2999	26.36
5	A	3131	2971	1.39
6	A	3085	2927	26.65
7	A	3070	2913	15.32
8	A	2282	2164	6.33
9	A	1705	1617	11.10
10	A	1556	1476	5.69
11	A	1549	1470	6.13
12	A	1532	1454	4.38
13	A	1460	1385	1.12
14	A	1448	1374	0.08
15	A	1373	1303	2.91
16	A	1324	1256	0.03
17	A	1281	1215	0.42
18	A	1167	1107	0.77
19	A	1116	1059	3.20
20	A	1048	994	3.86
21	A	999	948	0.67
22	A	978	928	3.74
23	A	880	835	3.40
24	A	823	780	5.46
25	A	773	733	35.04
26	A	672	637	1.71
27	A	573	543	0.41
28	A	398	378	0.25
29	A	371	352	0.04
30	A	247	234	0.50
31	A	216	205	3.14
32	A	148	141	4.63
33	A	57	54	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.759	-0.111	-0.082
N2	-2.477	-1.030	-0.023
C3	-0.890	1.028	-0.160
H4	-1.358	1.954	-0.475
C5	0.420	0.972	0.134
H6	0.993	1.893	0.038
C7	1.188	-0.239	0.568
H8	0.514	-1.094	0.665
H9	1.609	-0.044	1.562
C10	2.329	-0.571	-0.405
H11	1.937	-0.803	-1.399
H12	3.024	0.268	-0.503
H13	2.894	-1.437	-0.051

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1672	1.4355	2.1408	2.4434	3.4071	3.0209	2.5869	3.7483	4.1268	3.9849	4.8170	4.8384
N2	1.1672		2.6026	3.2190	3.5252	4.5376	3.7960	3.0700	4.4921	4.8431	4.6295	5.6727	5.3865
C3	1.4355	2.6026		1.0851	1.3433	2.0814	2.5401	2.6749	3.2182	3.6023	3.5889	4.0016	4.5169
H4	2.1408	3.2190	1.0851		2.1207	2.4075	3.5191	3.7551	4.1168	4.4699	4.3956	4.6960	5.4556
C5	2.4434	3.5252	1.3433	2.1207		1.0887	1.4987	2.1361	2.1181	2.5135	2.7938	2.7719	3.4583
H6	3.4071	4.5376	2.0814	2.4075	1.0887		2.2057	3.0901	2.5407	2.8380	3.1981	2.6570	3.8355
C7	3.0209	3.7960	2.5401	3.5191	1.4987	2.2057		1.0935	1.0969	1.5356	2.1786	2.1848	2.1741
H8	2.5869	3.0700	2.6749	3.7551	2.1361	3.0901	1.0935		1.7619	2.1714	2.5244	3.0857	2.5089
H9	3.7483	4.4921	3.2182	4.1168	2.1181	2.5407	1.0969	1.7619		2.1599	3.0739	2.5223	2.4881
C10	4.1268	4.8431	3.6023	4.4699	2.5135	2.8380	1.5356	2.1714	2.1599		1.0928	1.0940	1.0930
H11	3.9849	4.6295	3.5889	4.3956	2.7938	3.1981	2.1786	2.5244	3.0739	1.0928		1.7699	1.7702
H12	4.8170	5.6727	4.0016	4.6960	2.7719	2.6570	2.1848	3.0857	2.5223	1.0940	1.7699		1.7686
H13	4.8384	5.3865	4.5169	5.4556	3.4583	3.8355	2.1741	2.5089	2.4881	1.0930	1.7702	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.582	C1	C3	C5	123.090
N2	C1	C3	179.298	C3	C5	H6	117.322
C3	C5	C7	126.615	H4	C3	C5	121.328
C5	C7	H8	110.003	C5	C7	H9	108.383
C5	C7	C10	111.853	H6	C5	C7	116.059
C7	C10	H11	110.840	C7	C10	H12	111.258
C7	C10	H13	110.470	H8	C7	H9	107.105
H8	C7	C10	110.227	H9	C7	C10	109.131
H11	C10	H12	108.058	H11	C10	H13	108.162
H12	C10	H13	107.934

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

using model chemistry: B2PLYP=FULLultrafine/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 ((Z)-2-Pentenenitrile)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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