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	hartrees
Energy at 0K	-248.303929
Energy at 298.15K	-248.310591
HF Energy	-247.747543
Nuclear repulsion energy	194.679846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3083	14.52
2	A	3153	3037	19.06
3	A	3132	3016	43.77
4	A	3127	3012	39.80
5	A	3098	2984	3.43
6	A	3038	2926	23.76
7	A	3021	2910	37.98
8	A	2041	1966	4.36
9	A	1642	1582	0.36
10	A	1541	1484	7.77
11	A	1539	1482	9.18
12	A	1526	1470	5.31
13	A	1456	1402	4.35
14	A	1428	1375	0.14
15	A	1381	1330	0.49
16	A	1315	1267	0.06
17	A	1283	1235	0.57
18	A	1166	1123	1.55
19	A	1113	1072	6.66
20	A	1028	990	3.15
21	A	947	912	2.77
22	A	931	896	0.54
23	A	847	816	3.16
24	A	822	792	8.75
25	A	768	739	44.26
26	A	653	629	0.38
27	A	549	529	2.59
28	A	378	364	0.04
29	A	352	339	1.22
30	A	226	218	0.27
31	A	208	200	2.87
32	A	145	139	3.08
33	A	42	41	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.766	-0.108	-0.082
N2	-2.509	-1.067	-0.000
C3	-0.890	1.056	-0.188
H4	-1.358	1.979	-0.543
C5	0.446	1.023	0.130
H6	1.018	1.953	0.008
C7	1.222	-0.202	0.611
H8	0.527	-1.040	0.797
H9	1.717	0.043	1.571
C10	2.310	-0.639	-0.432
H11	1.833	-0.922	-1.387
H12	3.021	0.184	-0.628
H13	2.878	-1.508	-0.054

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.2159	1.4612	2.1761	2.4935	3.4650	3.0690	2.6267	3.8587	4.1255	3.9139	4.8271	4.8509
N2	1.2159		2.6770	3.3014	3.6219	4.6433	3.8789	3.1392	4.6439	4.8574	4.5604	5.7047	5.4059
C3	1.4612	2.6770		1.0941	1.3733	2.1167	2.5845	2.7150	3.3040	3.6290	3.5720	4.0305	4.5592
H4	2.1761	3.3014	1.0941		2.1496	2.4386	3.5698	3.8031	4.2039	4.5077	4.3939	4.7330	5.5081
C5	2.4935	3.6219	1.3733	2.1496		1.0986	1.5275	2.1697	2.1569	2.5597	2.8295	2.8123	3.5146
H6	3.4650	4.6433	2.1167	2.4386	1.0986		2.2469	3.1342	2.5653	2.9294	3.2973	2.7469	3.9293
C7	3.0690	3.8789	2.5845	3.5698	1.5275	2.2469		1.1049	1.1070	1.5694	2.2100	2.2185	2.2115
H8	2.6267	3.1392	2.7150	3.8031	2.1697	3.1342	1.1049		1.7858	2.2024	2.5474	3.1227	2.5440
H9	3.8587	4.6439	3.3040	4.2039	2.1569	2.5653	1.1070	1.7858		2.1967	3.1129	2.5602	2.5278
C10	4.1255	4.8574	3.6290	4.5077	2.5597	2.9294	1.5694	2.2024	2.1967		1.1044	1.1053	1.1045
H11	3.9139	4.5604	3.5720	4.3939	2.8295	3.2973	2.2100	2.5474	3.1129	1.1044		1.7915	1.7925
H12	4.8271	5.7047	4.0305	4.7330	2.8123	2.7469	2.2185	3.1227	2.5602	1.1053	1.7915		1.7921
H13	4.8509	5.4059	4.5592	5.5081	3.5146	3.9293	2.2115	2.5440	2.5278	1.1045	1.7925	1.7921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.034	C1	C3	C5	123.187
N2	C1	C3	179.153	C3	C5	H6	117.376
C3	C5	C7	125.906	H4	C3	C5	120.779
C5	C7	H8	109.980	C5	C7	H9	108.858
C5	C7	C10	111.484	H6	C5	C7	116.703
C7	C10	H11	110.278	C7	C10	H12	110.893
C7	C10	H13	110.393	H8	C7	H9	107.673
H8	C7	C10	109.659	H9	C7	C10	109.100
H11	C10	H12	108.335	H11	C10	H13	108.482
H12	C10	H13	108.386

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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