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	hartrees
Energy at 0K	-208.859859
Energy at 298.15K	-208.864706
Nuclear repulsion energy	142.610009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3048	4.80
2	A	3310	3007	12.94
3	A	3269	2970	6.80
4	A	3169	2879	17.20
5	A	2582	2346	37.39
6	A	1843	1675	24.61
7	A	1601	1454	16.08
8	A	1552	1410	1.41
9	A	1512	1373	2.52
10	A	1356	1232	1.38
11	A	1214	1103	0.19
12	A	1020	926	12.93
13	A	945	859	0.80
14	A	717	651	1.41
15	A	440	400	0.37
16	A	178	162	5.40
17	A	3219	2924	21.66
18	A	1600	1454	9.11
19	A	1184	1076	0.78
20	A	1090	990	2.78
21	A	831	755	48.12
22	A	586	532	1.61
23	A	321	292	2.61
24	A	160	145	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.231	0.236	0.000
N2	-2.206	-0.336	0.000
C3	0.000	0.984	0.000
H4	-0.109	2.052	0.000
C5	1.195	0.415	0.000
H6	2.047	1.074	0.000
C7	1.493	-1.052	0.000
H8	0.593	-1.653	0.000
H9	2.084	-1.308	0.875
H10	2.084	-1.308	-0.875

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1309	1.4401	2.1345	2.4320	3.3835	3.0136	2.6265	3.7606	3.7606
N2	1.1309		2.5709	3.1786	3.4826	4.4811	3.7680	3.0937	4.4854	4.4854
C3	1.4401	2.5709		1.0737	1.3233	2.0492	2.5252	2.7030	3.2193	3.2193
H4	2.1345	3.1786	1.0737		2.0927	2.3673	3.4935	3.7712	4.1069	4.1069
C5	2.4320	3.4826	1.3233	2.0927		1.0779	1.4973	2.1536	2.1273	2.1273
H6	3.3835	4.4811	2.0492	2.3673	1.0779		2.1977	3.0908	2.5382	2.5382
C7	3.0136	3.7680	2.5252	3.4935	1.4973	2.1977		1.0819	1.0864	1.0864
H8	2.6265	3.0937	2.7030	3.7712	2.1536	3.0908	1.0819		1.7629	1.7629
H9	3.7606	4.4854	3.2193	4.1069	2.1273	2.5382	1.0864	1.7629		1.7498
H10	3.7606	4.4854	3.2193	4.1069	2.1273	2.5382	1.0864	1.7629	1.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.460	C1	C3	C5	123.255
N2	C1	C3	179.153	C3	C5	H6	116.802
C3	C5	C7	126.979	H4	C3	C5	121.285
C5	C7	H8	112.221	C5	C7	H9	109.823
C5	C7	H10	109.823	H6	C5	C7	116.219
H8	C7	H9	108.781	H8	C7	H10	108.781
H9	C7	H10	107.277

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

using model chemistry: HF/6-311G**

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	0.119
2	N	-0.343
3	C	-0.084
4	H	0.146
5	C	-0.097
6	H	0.122
7	C	-0.217
8	H	0.126
9	H	0.115
10	H	0.115

	x	y	z	Total
	4.328	1.256	0.000	4.506
CHELPG
AIM
ESP

	x	y	z
x	9.840	-0.228	0.000
y	-0.228	6.235	0.000
z	0.000	0.000	4.088

<r²>	125.728
(<r²>)^1/2	11.213

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

using model chemistry: HF/6-311G**

States and conformations

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