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	hartrees
Energy at 0K	-208.885508
Energy at 298.15K	-208.890348
HF Energy	-208.885508
Nuclear repulsion energy	142.845123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3031	3.69
2	A'	3306	2990	10.05
3	A'	3261	2950	5.93
4	A'	3164	2862	15.65
5	A'	2569	2324	45.78
6	A'	1835	1660	25.55
7	A'	1600	1448	15.32
8	A'	1554	1405	1.40
9	A'	1517	1372	2.67
10	A'	1358	1228	1.72
11	A'	1215	1099	0.26
12	A'	1017	920	12.87
13	A'	943	853	0.69
14	A'	715	647	1.71
15	A'	439	398	0.56
16	A'	177	160	5.90
17	A"	3209	2903	16.48
18	A"	1600	1447	7.24
19	A"	1188	1075	1.06
20	A"	1091	987	2.58
21	A"	830	750	46.24
22	A"	583	527	1.24
23	A"	323	292	2.83
24	A"	165	150	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.229	0.232	0.000
N2	-2.205	-0.335	0.000
C3	0.000	0.981	0.000
H4	-0.109	2.047	0.000
C5	1.193	0.415	0.000
H6	2.042	1.075	0.000
C7	1.492	-1.049	0.000
H8	0.595	-1.650	0.000
H9	2.084	-1.304	0.873
H10	2.084	-1.304	-0.873

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1285	1.4393	2.1326	2.4288	3.3782	3.0081	2.6213	3.7544	3.7544
N2	1.1285		2.5677	3.1727	3.4792	4.4749	3.7653	3.0932	4.4820	4.4820
C3	1.4393	2.5677		1.0716	1.3205	2.0445	2.5199	2.6977	3.2132	3.2132
H4	2.1326	3.1727	1.0716		2.0883	2.3614	3.4862	3.7638	4.0989	4.0989
C5	2.4288	3.4792	1.3205	2.0883		1.0757	1.4942	2.1494	2.1234	2.1234
H6	3.3782	4.4749	2.0445	2.3614	1.0757		2.1937	3.0850	2.5339	2.5339
C7	3.0081	3.7653	2.5199	3.4862	1.4942	2.1937		1.0798	1.0844	1.0844
H8	2.6213	3.0932	2.6977	3.7638	2.1494	3.0850	1.0798		1.7597	1.7597
H9	3.7544	4.4820	3.2132	4.0989	2.1234	2.5339	1.0844	1.7597		1.7455
H10	3.7544	4.4820	3.2132	4.0989	2.1234	2.5339	1.0844	1.7597	1.7455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.496	C1	C3	C5	123.241
N2	C1	C3	178.833	C3	C5	H6	116.762
C3	C5	C7	126.970	H4	C3	C5	121.262
C5	C7	H8	112.244	C5	C7	H9	109.848
C5	C7	H10	109.848	H6	C5	C7	116.269
H8	C7	H9	108.792	H8	C7	H10	108.792
H9	C7	H10	107.176

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

using model chemistry: HF/daug-cc-pVTZ

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	0.705
2	N	-1.243
3	C	-0.150
4	H	0.668
5	C	-0.273
6	H	0.572
7	C	-1.055
8	H	0.234
9	H	0.271
10	H	0.271

	x	y	z	Total
	4.417	1.253	0.000	4.592
CHELPG
AIM
ESP

	x	y	z
x	10.529	-0.238	0.000
y	-0.238	7.128	0.000
z	0.000	0.000	5.494

<r²>	125.539
(<r²>)^1/2	11.204

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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