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	hartrees
Energy at 0K	-35.406816
Energy at 298.15K	-35.411299
Nuclear repulsion energy	72.597906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3106	16.78
2	A	3165	3065	26.41
3	A	3145	3046	3.54
4	A	3033	2938	20.89
5	A	2230	2159	23.91
6	A	1682	1629	12.02
7	A	1496	1448	23.06
8	A	1438	1393	11.47
9	A	1400	1356	1.20
10	A	1261	1221	1.24
11	A	1130	1094	0.76
12	A	972	942	18.73
13	A	898	869	1.52
14	A	657	636	0.87
15	A	385	373	0.40
16	A	159	154	3.35
17	A	3097	2999	35.39
18	A	1496	1449	17.58
19	A	1078	1044	0.13
20	A	1005	973	1.93
21	A	775	751	63.58
22	A	520	503	7.15
23	A	280	271	1.44
24	A	136	131	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.283	0.345	0.000
N2	-2.341	-0.208	0.000
C3	0.000	1.038	0.000
H4	-0.043	2.130	0.000
C5	1.204	0.374	0.000
H6	2.112	0.989	0.000
C7	1.393	-1.135	0.000
H8	0.432	-1.672	0.000
H9	1.973	-1.449	0.888
H10	1.973	-1.449	-0.888

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1940	1.4579	2.1726	2.4869	3.4555	3.0577	2.6478	3.8216	3.8216
N2	1.1940		2.6518	3.2777	3.5923	4.6111	3.8467	3.1357	4.5752	4.5752
C3	1.4579	2.6518		1.0921	1.3752	2.1130	2.5817	2.7448	3.2965	3.2965
H4	2.1726	3.2777	1.0921		2.1535	2.4388	3.5669	3.8314	4.2022	4.2022
C5	2.4869	3.5923	1.3752	2.1535		1.0968	1.5214	2.1871	2.1687	2.1687
H6	3.4555	4.6111	2.1130	2.4388	1.0968		2.2431	3.1471	2.5985	2.5985
C7	3.0577	3.8467	2.5817	3.5669	1.5214	2.2431		1.1001	1.1062	1.1062
H8	2.6478	3.1357	2.7448	3.8314	2.1871	3.1471	1.1001		1.7920	1.7920
H9	3.8216	4.5752	3.2965	4.2022	2.1687	2.5985	1.1062	1.7920		1.7766
H10	3.8216	4.5752	3.2965	4.2022	2.1687	2.5985	1.1062	1.7920	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.123	C1	C3	C5	122.732
N2	C1	C3	179.224	C3	C5	H6	117.026
C3	C5	C7	125.997	H4	C3	C5	121.145
C5	C7	H8	112.079	C5	C7	H9	110.251
C5	C7	H10	110.251	H6	C5	C7	116.977
H8	C7	H9	108.629	H8	C7	H10	108.629
H9	C7	H10	106.839

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.679
2	N	0.397
3	C	-0.132
4	H	0.288
5	C	-0.235
6	H	0.235
7	C	-0.380
8	H	0.199
9	H	0.154
10	H	0.154

	x	y	z	Total
	4.461	0.991	0.000	4.569
CHELPG
AIM
ESP

	x	y	z
x	10.464	-0.317	0.000
y	-0.317	6.372	0.000
z	0.000	0.000	3.800

<r²>	104.405
(<r²>)^1/2	10.218

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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