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	hartrees
Energy at 0K	-208.761223
Energy at 298.15K	-208.765980
HF Energy	-208.761223
Nuclear repulsion energy	142.059162

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3101	3.96
2	A'	3195	3078	4.64
3	A'	3160	3044	1.54
4	A'	3060	2948	5.16
5	A'	2354	2268	10.09
6	A'	1713	1650	10.52
7	A'	1542	1485	21.68
8	A'	1467	1413	17.58
9	A'	1451	1398	1.81
10	A'	1300	1252	1.42
11	A'	1158	1115	2.16
12	A'	990	954	16.56
13	A'	918	884	2.44
14	A'	712	686	1.50
15	A'	433	418	0.22
16	A'	173	167	3.55
17	A"	3116	3002	6.62
18	A"	1544	1488	14.33
19	A"	1109	1068	0.57
20	A"	1021	984	1.20
21	A"	805	776	47.45
22	A"	594	572	13.10
23	A"	312	300	1.92
24	A"	159	153	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-1.178	0.301	0.000
N2	-2.186	-0.279	0.000
C3	0.000	0.974	0.000
H4	-0.028	2.032	0.000
C5	1.214	0.373	0.000
H6	2.072	0.993	0.000
C7	1.428	-1.090	0.000
H8	0.482	-1.637	0.000
H9	1.995	-1.392	0.886
H10	1.995	-1.392	-0.886

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1629	1.3564	2.0781	2.3926	3.3224	2.9546	2.5516	3.7042	3.7042
N2	1.1629		2.5192	3.1618	3.4612	4.4433	3.7040	2.9932	4.4163	4.4163
C3	1.3564	2.5192		1.0588	1.3541	2.0716	2.5102	2.6545	3.2191	3.2191
H4	2.0781	3.1618	1.0588		2.0723	2.3426	3.4456	3.7041	4.0748	4.0748
C5	2.3926	3.4612	1.3541	2.0723		1.0587	1.4792	2.1388	2.1239	2.1239
H6	3.3224	4.4433	2.0716	2.3426	1.0587		2.1807	3.0731	2.5456	2.5456
C7	2.9546	3.7040	2.5102	3.4456	1.4792	2.1807		1.0928	1.0940	1.0940
H8	2.5516	2.9932	2.6545	3.7041	2.1388	3.0731	1.0928		1.7705	1.7705
H9	3.7042	4.4163	3.2191	4.0748	2.1239	2.5456	1.0940	1.7705		1.7714
H10	3.7042	4.4163	3.2191	4.0748	2.1239	2.5456	1.0940	1.7705	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.201	C1	C3	C5	123.944
N2	C1	C3	179.787	C3	C5	H6	117.804
C3	C5	C7	124.684	H4	C3	C5	117.855
C5	C7	H8	111.642	C5	C7	H9	110.366
C5	C7	H10	110.366	H6	C5	C7	117.512
H8	C7	H9	108.120	H8	C7	H10	108.120
H9	C7	H10	108.115

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

using model chemistry: HSEh1PBE/3-21G

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	0.295
2	N	-0.501
3	C	-0.204
4	H	0.268
5	C	-0.149
6	H	0.238
7	C	-0.692
8	H	0.254
9	H	0.245
10	H	0.245

	x	y	z	Total
	3.793	1.119	0.000	3.954
CHELPG
AIM
ESP

	x	y	z
x	9.265	-0.057	0.000
y	-0.057	5.808	0.000
z	0.000	0.000	3.100

<r²>	124.617
(<r²>)^1/2	11.163

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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