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	hartrees
Energy at 0K	-207.810347
Energy at 298.15K	-207.815034
Nuclear repulsion energy	142.445910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3074	1.62
2	A	3105	3054	3.84
3	A	3067	3017	0.55
4	A	2973	2925	1.76
5	A	2284	2247	7.71
6	A	1668	1641	11.91
7	A	1477	1453	25.97
8	A	1405	1382	20.69
9	A	1393	1370	11.50
10	A	1248	1228	2.12
11	A	1123	1104	1.41
12	A	979	963	21.43
13	A	926	911	4.61
14	A	699	687	2.39
15	A	423	416	0.45
16	A	168	165	3.61
17	A	3035	2985	2.38
18	A	1477	1453	16.81
19	A	1057	1040	1.35
20	A	969	953	0.86
21	A	773	760	45.28
22	A	578	568	16.51
23	A	303	298	2.19
24	A	172	169	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.190	0.251	0.000
N2	-2.178	-0.382	0.000
C3	0.000	1.000	0.000
H4	-0.101	2.091	0.000
C5	1.214	0.424	0.000
H6	2.100	1.071	0.000
C7	1.433	-1.042	0.000
H8	0.471	-1.584	0.000
H9	2.016	-1.352	0.888
H10	2.016	-1.352	-0.888

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1732	1.4061	2.1384	2.4096	3.3900	2.9242	2.4754	3.6931	3.6931
N2	1.1732		2.5792	3.2295	3.4856	4.5172	3.6706	2.9090	4.3956	4.3956
C3	1.4061	2.5792		1.0959	1.3436	2.1008	2.4947	2.6272	3.2230	3.2230
H4	2.1384	3.2295	1.0959		2.1236	2.4259	3.4887	3.7201	4.1388	4.1388
C5	2.4096	3.4856	1.3436	2.1236		1.0971	1.4818	2.1409	2.1416	2.1416
H6	3.3900	4.5172	2.1008	2.4259	1.0971		2.2150	3.1147	2.5816	2.5816
C7	2.9242	3.6706	2.4947	3.4887	1.4818	2.2150		1.1045	1.1070	1.1070
H8	2.4754	2.9090	2.6272	3.7201	2.1409	3.1147	1.1045		1.7975	1.7975
H9	3.6931	4.3956	3.2230	4.1388	2.1416	2.5816	1.1070	1.7975		1.7764
H10	3.6931	4.3956	3.2230	4.1388	2.1416	2.5816	1.1070	1.7975	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.908	C1	C3	C5	122.388
N2	C1	C3	179.553	C3	C5	H6	118.451
C3	C5	C7	123.935	H4	C3	C5	120.704
C5	C7	H8	110.906	C5	C7	H9	110.804
C5	C7	H10	110.804	H6	C5	C7	117.614
H8	C7	H9	108.744	H8	C7	H10	108.744
H9	C7	H10	106.711

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

using model chemistry: LSDA/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	0.247
2	N	-0.447
3	C	-0.197
4	H	0.258
5	C	-0.136
6	H	0.228
7	C	-0.700
8	H	0.252
9	H	0.248
10	H	0.248

	x	y	z	Total
	3.717	1.083	0.000	3.871
CHELPG
AIM
ESP

	x	y	z
x	9.404	-0.036	0.000
y	-0.036	6.052	0.000
z	0.000	0.000	3.158

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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