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	hartrees
Energy at 0K	-208.728665
Energy at 298.15K	-208.733304
Nuclear repulsion energy	140.883189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3092	6.94
2	A	3100	3072	4.09
3	A	3070	3042	1.68
4	A	2974	2946	5.92
5	A	2231	2211	6.15
6	A	1637	1622	8.42
7	A	1496	1482	21.34
8	A	1416	1403	16.62
9	A	1403	1390	1.34
10	A	1258	1246	1.34
11	A	1118	1107	2.26
12	A	960	951	16.52
13	A	888	880	3.08
14	A	688	681	1.41
15	A	416	412	0.34
16	A	166	165	3.24
17	A	3025	2997	7.84
18	A	1500	1486	12.76
19	A	1063	1053	0.50
20	A	967	959	0.92
21	A	769	762	41.31
22	A	571	566	13.67
23	A	299	296	1.87
24	A	164	162	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	-1.214	0.258	0.000
N2	-2.222	-0.359	0.000
C3	0.000	0.999	0.000
H4	-0.098	2.090	0.000
C5	1.224	0.420	0.000
H6	2.104	1.073	0.000
C7	1.473	-1.063	0.000
H8	0.526	-1.627	0.000
H9	2.063	-1.354	0.890
H10	2.063	-1.354	-0.890

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1813	1.4228	2.1454	2.4435	3.4176	2.9947	2.5648	3.7596	3.7596
N2	1.1813		2.6041	3.2416	3.5326	4.5573	3.7615	3.0257	4.4883	4.4883
C3	1.4228	2.6041		1.0952	1.3536	2.1058	2.5344	2.6777	3.2538	3.2538
H4	2.1454	3.2416	1.0952		2.1293	2.4257	3.5228	3.7684	4.1623	4.1623
C5	2.4435	3.5326	1.3536	2.1293		1.0964	1.5044	2.1627	2.1555	2.1555
H6	3.4176	4.5573	2.1058	2.4257	1.0964		2.2278	3.1277	2.5859	2.5859
C7	2.9947	3.7615	2.5344	3.5228	1.5044	2.2278		1.1025	1.1068	1.1068
H8	2.5648	3.0257	2.6777	3.7684	2.1627	3.1277	1.1025		1.7975	1.7975
H9	3.7596	4.4883	3.2538	4.1623	2.1555	2.5859	1.1068	1.7975		1.7799
H10	3.7596	4.4883	3.2538	4.1623	2.1555	2.5859	1.1068	1.7975	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.265	C1	C3	C5	123.290
N2	C1	C3	179.917	C3	C5	H6	118.138
C3	C5	C7	124.858	H4	C3	C5	120.445
C5	C7	H8	111.183	C5	C7	H9	110.349
C5	C7	H10	110.349	H6	C5	C7	117.003
H8	C7	H9	108.901	H8	C7	H10	108.901
H9	C7	H10	107.048

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

using model chemistry: PBEPBE/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	0.298
2	N	-0.489
3	C	-0.193
4	H	0.247
5	C	-0.131
6	H	0.219
7	C	-0.663
8	H	0.243
9	H	0.234
10	H	0.234

	x	y	z	Total
	3.678	1.037	0.000	3.821
CHELPG
AIM
ESP

	x	y	z
x	9.620	-0.039	0.000
y	-0.039	6.035	0.000
z	0.000	0.000	3.167

<r²>	126.340
(<r²>)^1/2	11.240

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

using model chemistry: PBEPBE/3-21G

States and conformations

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