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	hartrees
Energy at 0K	-249.501448
Energy at 298.15K	-249.508240
HF Energy	-249.501448
Nuclear repulsion energy	198.568622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3074	5.11
2	A	3149	3039	11.14
3	A	3121	3012	25.82
4	A	3113	3004	27.89
5	A	3083	2976	1.00
6	A	3037	2931	30.13
7	A	3019	2914	15.26
8	A	2305	2224	15.25
9	A	1676	1617	16.43
10	A	1517	1464	4.04
11	A	1511	1458	4.60
12	A	1488	1436	4.36
13	A	1424	1374	0.30
14	A	1407	1358	0.92
15	A	1334	1287	4.18
16	A	1291	1246	0.02
17	A	1253	1209	0.50
18	A	1137	1097	0.60
19	A	1086	1048	2.74
20	A	1024	988	4.61
21	A	999	964	0.91
22	A	958	925	3.86
23	A	861	831	3.69
24	A	801	773	6.95
25	A	770	743	26.77
26	A	669	645	1.73
27	A	573	553	0.72
28	A	393	380	0.26
29	A	363	350	0.09
30	A	240	232	0.59
31	A	212	205	2.99
32	A	142	137	4.67
33	A	60	58	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.759	-0.113	-0.081
N2	-2.484	-1.021	-0.028
C3	-0.895	1.019	-0.155
H4	-1.362	1.949	-0.462
C5	0.415	0.967	0.134
H6	0.983	1.891	0.041
C7	1.183	-0.246	0.559
H8	0.511	-1.106	0.635
H9	1.590	-0.063	1.563
C10	2.346	-0.559	-0.399
H11	1.975	-0.787	-1.403
H12	3.036	0.288	-0.477
H13	2.913	-1.423	-0.039

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1635	1.4260	2.1343	2.4371	3.3990	3.0133	2.5785	3.7309	4.1416	4.0179	4.8276	4.8517
N2	1.1635		2.5893	3.2047	3.5195	4.5292	3.7940	3.0688	4.4778	4.8671	4.6725	5.6911	5.4119
C3	1.4260	2.5893		1.0855	1.3425	2.0802	2.5345	2.6671	3.2086	3.6129	3.6127	4.0104	4.5243
H4	2.1343	3.2047	1.0855		2.1165	2.3997	3.5121	3.7475	4.1066	4.4775	4.4167	4.7008	5.4610
C5	2.4371	3.5195	1.3425	2.1165		1.0891	1.4963	2.1346	2.1170	2.5183	2.8054	2.7748	3.4608
H6	3.3990	4.5292	2.0802	2.3997	1.0891		2.2076	3.0919	2.5502	2.8381	3.1999	2.6548	3.8355
C7	3.0133	3.7940	2.5345	3.5121	1.4963	2.2076		1.0946	1.0990	1.5394	2.1836	2.1889	2.1762
H8	2.5785	3.0688	2.6671	3.7475	2.1346	3.0919	1.0946		1.7644	2.1772	2.5301	3.0917	2.5150
H9	3.7309	4.4778	3.2086	4.1066	2.1170	2.5502	1.0990	1.7644		2.1606	3.0770	2.5249	2.4830
C10	4.1416	4.8671	3.6129	4.4775	2.5183	2.8381	1.5394	2.1772	2.1606		1.0940	1.0953	1.0938
H11	4.0179	4.6725	3.6127	4.4167	2.8054	3.1999	2.1836	2.5301	3.0770	1.0940		1.7716	1.7728
H12	4.8276	5.6911	4.0104	4.7008	2.7748	2.6548	2.1889	3.0917	2.5249	1.0953	1.7716		1.7710
H13	4.8517	5.4119	4.5243	5.4610	3.4608	3.8355	2.1762	2.5150	2.4830	1.0938	1.7728	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.721	C1	C3	C5	123.327
N2	C1	C3	178.676	C3	C5	H6	117.243
C3	C5	C7	126.366	H4	C3	C5	120.953
C5	C7	H8	109.982	C5	C7	H9	108.341
C5	C7	C10	112.097	H6	C5	C7	116.387
C7	C10	H11	110.894	C7	C10	H12	111.238
C7	C10	H13	110.318	H8	C7	H9	107.099
H8	C7	C10	110.358	H9	C7	C10	108.807
H11	C10	H12	108.031	H11	C10	H13	108.251
H12	C10	H13	107.995

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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