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	hartrees
Energy at 0K	-34.412150
Energy at 298.15K	-34.416942
Nuclear repulsion energy	73.369243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3085	19.25
2	A	3370	3038	26.31
3	A	3332	3003	16.11
4	A	3217	2900	35.41
5	A	2492	2246	53.40
6	A	1839	1658	16.41
7	A	1624	1464	19.97
8	A	1576	1421	4.14
9	A	1529	1378	2.16
10	A	1372	1237	1.70
11	A	1232	1111	0.73
12	A	1042	939	16.81
13	A	953	859	1.25
14	A	715	644	0.27
15	A	430	388	0.11
16	A	179	162	4.35
17	A	3284	2960	47.93
18	A	1624	1464	15.90
19	A	1201	1083	0.47
20	A	1106	997	4.08
21	A	855	771	63.76
22	A	576	519	3.96
23	A	313	282	1.56
24	A	142	128	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.285	0.336	0.000
N2	-2.317	-0.201	0.000
C3	0.000	1.028	0.000
H4	-0.049	2.103	0.000
C5	1.187	0.375	0.000
H6	2.080	0.983	0.000
C7	1.391	-1.128	0.000
H8	0.451	-1.671	0.000
H9	1.965	-1.426	0.879
H10	1.965	-1.426	-0.879

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1636	1.4593	2.1561	2.4717	3.4260	3.0500	2.6530	3.7990	3.7990
N2	1.1636		2.6229	3.2328	3.5508	4.5534	3.8222	3.1340	4.5391	4.5391
C3	1.4593	2.6229		1.0755	1.3548	2.0802	2.5662	2.7364	3.2642	3.2642
H4	2.1561	3.2328	1.0755		2.1242	2.4048	3.5372	3.8063	4.1565	4.1565
C5	2.4717	3.5508	1.3548	2.1242		1.0806	1.5168	2.1738	2.1494	2.1494
H6	3.4260	4.5534	2.0802	2.4048	1.0806		2.2211	3.1141	2.5673	2.5673
C7	3.0500	3.8222	2.5662	3.5372	1.5168	2.2211		1.0854	1.0907	1.0907
H8	2.6530	3.1340	2.7364	3.8063	2.1738	3.1141	1.0854		1.7671	1.7671
H9	3.7990	4.5391	3.2642	4.1565	2.1494	2.5673	1.0907	1.7671		1.7574
H10	3.7990	4.5391	3.2642	4.1565	2.1494	2.5673	1.0907	1.7671	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.726	C1	C3	C5	122.834
N2	C1	C3	179.146	C3	C5	H6	116.879
C3	C5	C7	126.579	H4	C3	C5	121.440
C5	C7	H8	112.250	C5	C7	H9	109.959
C5	C7	H10	109.959	H6	C5	C7	116.541
H8	C7	H9	108.594	H8	C7	H10	108.594
H9	C7	H10	107.346

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

using model chemistry: HF/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	-0.637
2	N	0.347
3	C	-0.119
4	H	0.270
5	C	-0.202
6	H	0.207
7	C	-0.272
8	H	0.160
9	H	0.123
10	H	0.123

	x	y	z	Total
	4.687	1.047	0.000	4.803
CHELPG
AIM
ESP

	x	y	z
x	9.965	-0.441	0.000
y	-0.441	5.968	0.000
z	0.000	0.000	3.679

<r²>	103.562
(<r²>)^1/2	10.177

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

using model chemistry: HF/CEP-31G

States and conformations

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