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	hartrees
Energy at 0K	-206.320656
Energy at 298.15K	-206.324861
Nuclear repulsion energy	140.212982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3465	3103	6.48
2	A	3432	3074	8.16
3	A	3411	3054	33.99
4	A	3279	2936	3.39
5	A	2297	2057	9.98
6	A	1780	1594	14.38
7	A	1610	1442	19.73
8	A	1515	1357	12.09
9	A	1453	1301	0.60
10	A	1288	1153	1.32
11	A	1165	1043	2.11
12	A	1015	909	11.83
13	A	954	855	0.55
14	A	679	608	3.58
15	A	382	342	0.33
16	A	149	134	2.49
17	A	3425	3067	2.46
18	A	1610	1442	10.90
19	A	1117	1000	2.37
20	A	1015	909	0.20
21	A	766	686	28.97
22	A	529	473	2.40
23	A	272	244	1.91
24	A	158	142	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.210	0.233	0.000
N2	-2.228	-0.417	0.000
C3	0.000	1.013	0.000
H4	-0.121	2.108	0.000
C5	1.229	0.448	0.000
H6	2.113	1.107	0.000
C7	1.475	-1.036	0.000
H8	0.519	-1.582	0.000
H9	2.060	-1.330	0.889
H10	2.060	-1.330	-0.889

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.2084	1.4391	2.1685	2.4478	3.4353	2.9696	2.5069	3.7317	3.7317
N2	1.2084		2.6475	3.2894	3.5634	4.6006	3.7543	2.9839	4.4735	4.4735
C3	1.4391	2.6475		1.1022	1.3524	2.1147	2.5249	2.6467	3.2439	3.2439
H4	2.1685	3.2894	1.1022		2.1397	2.4474	3.5265	3.7459	4.1674	4.1674
C5	2.4478	3.5634	1.3524	2.1397		1.1027	1.5046	2.1509	2.1545	2.1545
H6	3.4353	4.6006	2.1147	2.4474	1.1027		2.2365	3.1264	2.5946	2.5946
C7	2.9696	3.7543	2.5249	3.5265	1.5046	2.2365		1.1009	1.1043	1.1043
H8	2.5069	2.9839	2.6467	3.7459	2.1509	3.1264	1.1009		1.7974	1.7974
H9	3.7317	4.4735	3.2439	4.1674	2.1545	2.5946	1.1043	1.7974		1.7787
H10	3.7317	4.4735	3.2439	4.1674	2.1545	2.5946	1.1043	1.7974	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.520	C1	C3	C5	122.505
N2	C1	C3	179.764	C3	C5	H6	118.588
C3	C5	C7	124.107	H4	C3	C5	120.975
C5	C7	H8	110.318	C5	C7	H9	110.405
C5	C7	H10	110.405	H6	C5	C7	117.305
H8	C7	H9	109.183	H8	C7	H10	109.183
H9	C7	H10	107.282

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

using model chemistry: LSDA/STO-3G

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	0.054
2	N	-0.175
3	C	-0.116
4	H	0.126
5	C	-0.061
6	H	0.112
7	C	-0.284
8	H	0.116
9	H	0.114
10	H	0.114

	x	y	z	Total
	3.161	0.964	0.000	3.305
CHELPG
AIM
ESP

	x	y	z
x	6.502	0.154	0.000
y	0.154	3.605	0.000
z	0.000	0.000	1.545

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

States and conformations

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