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	hartrees
Energy at 0K	-210.071013
Energy at 298.15K	-210.075475
HF Energy	-210.071013
Nuclear repulsion energy	141.408218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3082	8.96
2	A'	3102	3057	12.11
3	A'	3074	3030	3.43
4	A'	2971	2929	13.41
5	A'	2249	2217	12.08
6	A'	1641	1617	14.47
7	A'	1454	1433	18.32
8	A'	1396	1376	6.06
9	A'	1368	1349	3.26
10	A'	1235	1217	0.62
11	A'	1101	1086	0.27
12	A'	953	939	15.47
13	A'	889	876	3.07
14	A'	659	650	1.42
15	A'	391	385	0.09
16	A'	156	154	4.39
17	A"	3019	2976	15.38
18	A"	1452	1431	8.76
19	A"	1037	1022	0.42
20	A"	955	941	0.48
21	A"	729	718	38.57
22	A"	520	512	3.47
23	A"	280	276	2.68
24	A"	137	135	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.220	0.256	0.000
N2	-2.224	-0.338	0.000
C3	0.000	0.992	0.000
H4	-0.095	2.076	0.000
C5	1.215	0.407	0.000
H6	2.085	1.067	0.000
C7	1.482	-1.063	0.000
H8	0.557	-1.648	0.000
H9	2.077	-1.343	0.881
H10	2.077	-1.343	-0.881

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1664	1.4245	2.1393	2.4403	3.4026	3.0070	2.6051	3.7694	3.7694
N2	1.1664		2.5909	3.2184	3.5191	4.5315	3.7760	3.0742	4.5039	4.5039
C3	1.4245	2.5909		1.0886	1.3486	2.0860	2.5332	2.6979	3.2470	3.2470
H4	2.1393	3.2184	1.0886		2.1219	2.4022	3.5129	3.7809	4.1458	4.1458
C5	2.4403	3.5191	1.3486	2.1219		1.0908	1.4942	2.1583	2.1409	2.1409
H6	3.4026	4.5315	2.0860	2.4022	1.0908		2.2130	3.1148	2.5658	2.5658
C7	3.0070	3.7760	2.5332	3.5129	1.4942	2.2130		1.0943	1.0994	1.0994
H8	2.6051	3.0742	2.6979	3.7809	2.1583	3.1148	1.0943		1.7829	1.7829
H9	3.7694	4.5039	3.2470	4.1458	2.1409	2.5658	1.0994	1.7829		1.7614
H10	3.7694	4.5039	3.2470	4.1458	2.1409	2.5658	1.0994	1.7829	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.054	C1	C3	C5	123.018
N2	C1	C3	178.441	C3	C5	H6	117.103
C3	C5	C7	126.031	H4	C3	C5	120.929
C5	C7	H8	111.982	C5	C7	H9	110.334
C5	C7	H10	110.334	H6	C5	C7	116.866
H8	C7	H9	108.694	H8	C7	H10	108.694
H9	C7	H10	106.635

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

using model chemistry: B97D3/6-311G**

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	0.050
2	N	-0.255
3	C	-0.058
4	H	0.137
5	C	-0.113
6	H	0.117
7	C	-0.280
8	H	0.138
9	H	0.132
10	H	0.132

	x	y	z	Total
	3.972	1.109	0.000	4.124
CHELPG
AIM
ESP

	x	y	z
x	10.745	-0.098	0.000
y	-0.098	6.926	0.000
z	0.000	0.000	4.274

<r²>	126.452
(<r²>)^1/2	11.245

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

using model chemistry: B97D3/6-311G**

States and conformations

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