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	hartrees
Energy at 0K	-210.240079
Energy at 298.15K	-210.244643
HF Energy	-210.240079
Nuclear repulsion energy	142.022104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3064	3.29
2	A'	3156	3038	7.47
3	A'	3121	3004	2.56
4	A'	3026	2912	8.51
5	A'	2328	2241	18.95
6	A'	1687	1624	16.32
7	A'	1483	1427	17.45
8	A'	1432	1379	5.28
9	A'	1405	1353	3.65
10	A'	1266	1219	0.81
11	A'	1127	1085	0.19
12	A'	968	932	14.89
13	A'	903	869	2.33
14	A'	673	648	1.47
15	A'	400	385	0.20
16	A'	160	154	4.93
17	A"	3068	2953	8.68
18	A"	1480	1425	8.08
19	A"	1073	1033	0.63
20	A"	993	956	0.92
21	A"	756	728	37.82
22	A"	535	515	2.58
23	A"	293	282	2.90
24	A"	149	143	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.214	0.231	0.000
N2	-2.238	-0.302	0.000
C3	0.000	0.975	0.000
H4	-0.104	2.052	0.000
C5	1.210	0.404	0.000
H6	2.066	1.069	0.000
C7	1.495	-1.059	0.000
H8	0.584	-1.654	0.000
H9	2.089	-1.329	0.876
H10	2.089	-1.329	-0.876

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1541	1.4242	2.1326	2.4300	3.3855	3.0005	2.6052	3.7570	3.7570
N2	1.1541		2.5768	3.1773	3.5187	4.5167	3.8082	3.1283	4.5323	4.5323
C3	1.4242	2.5768		1.0817	1.3379	2.0682	2.5245	2.6937	3.2317	3.2317
H4	2.1326	3.1773	1.0817		2.1080	2.3827	3.4979	3.7697	4.1246	4.1246
C5	2.4300	3.5187	1.3379	2.1080		1.0844	1.4901	2.1509	2.1317	2.1317
H6	3.3855	4.5167	2.0682	2.3827	1.0844		2.2030	3.1003	2.5531	2.5531
C7	3.0005	3.8082	2.5245	3.4979	1.4901	2.2030		1.0883	1.0928	1.0928
H8	2.6052	3.1283	2.6937	3.7697	2.1509	3.1003	1.0883		1.7720	1.7720
H9	3.7570	4.5323	3.2317	4.1246	2.1317	2.5531	1.0928	1.7720		1.7527
H10	3.7570	4.5323	3.2317	4.1246	2.1317	2.5531	1.0928	1.7720	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.979	C1	C3	C5	123.192
N2	C1	C3	176.040	C3	C5	H6	116.871
C3	C5	C7	126.337	H4	C3	C5	120.829
C5	C7	H8	112.124	C5	C7	H9	110.294
C5	C7	H10	110.294	H6	C5	C7	116.793
H8	C7	H9	108.664	H8	C7	H10	108.664
H9	C7	H10	106.626

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)

using model chemistry: B3LYP/Def2TZVPP

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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Number	Element	Mulliken
1	C	-0.207
2	N	0.004
3	C	-0.068
4	H	0.137
5	C	-0.067
6	H	0.126
7	C	-0.209
8	H	0.094
9	H	0.095
10	H	0.095

	x	y	z	Total
	4.153	1.140	0.000	4.306
CHELPG
AIM
ESP

	x	y	z
x	11.034	-0.149	0.000
y	-0.149	7.265	0.000
z	0.000	0.000	5.176

<r²>	126.417
(<r²>)^1/2	11.244

All results from a given calculation for C4H5N ((Z)-2-Butenenitrile)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)