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	hartrees
Energy at 0K	-208.851661
Energy at 298.15K	-208.856491
Nuclear repulsion energy	142.596954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3046	7.45
2	A	3327	3009	16.93
3	A	3285	2971	8.53
4	A	3188	2883	20.85
5	A	2582	2335	37.58
6	A	1849	1672	23.97
7	A	1617	1462	16.32
8	A	1564	1415	1.58
9	A	1523	1377	2.59
10	A	1364	1234	1.32
11	A	1220	1104	0.21
12	A	1022	925	12.14
13	A	946	856	0.72
14	A	718	649	1.37
15	A	440	398	0.38
16	A	178	161	5.31
17	A	3235	2926	26.11
18	A	1616	1462	9.30
19	A	1188	1075	1.04
20	A	1092	987	2.63
21	A	830	751	50.14
22	A	585	529	1.63
23	A	321	290	2.54
24	A	155	140	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.232	0.238	0.000
N2	-2.207	-0.335	0.000
C3	0.000	0.983	0.000
H4	-0.107	2.052	0.000
C5	1.195	0.414	0.000
H6	2.047	1.074	0.000
C7	1.494	-1.053	0.000
H8	0.597	-1.657	0.000
H9	2.085	-1.311	0.874
H10	2.085	-1.311	-0.874

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1310	1.4398	2.1345	2.4327	3.3835	3.0158	2.6331	3.7626	3.7626
N2	1.1310		2.5707	3.1791	3.4832	4.4812	3.7702	3.1003	4.4870	4.4870
C3	1.4398	2.5707		1.0739	1.3233	2.0490	2.5256	2.7067	3.2204	3.2204
H4	2.1345	3.1791	1.0739		2.0921	2.3659	3.4934	3.7749	4.1077	4.1077
C5	2.4327	3.4832	1.3233	2.0921		1.0777	1.4973	2.1552	2.1284	2.1284
H6	3.3835	4.4812	2.0490	2.3659	1.0777		2.1973	3.0913	2.5395	2.5395
C7	3.0158	3.7702	2.5256	3.4934	1.4973	2.1973		1.0810	1.0854	1.0854
H8	2.6331	3.1003	2.7067	3.7749	2.1552	3.0913	1.0810		1.7592	1.7592
H9	3.7626	4.4870	3.2204	4.1077	2.1284	2.5395	1.0854	1.7592		1.7470
H10	3.7626	4.4870	3.2204	4.1077	2.1284	2.5395	1.0854	1.7592	1.7470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.473	C1	C3	C5	123.329
N2	C1	C3	179.212	C3	C5	H6	116.796
C3	C5	C7	127.012	H4	C3	C5	121.198
C5	C7	H8	112.412	C5	C7	H9	109.963
C5	C7	H10	109.963	H6	C5	C7	116.192
H8	C7	H9	108.587	H8	C7	H10	108.587
H9	C7	H10	107.174

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

using model chemistry: HF/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	CHELPG	ESP
1	C	0.145	0.571	0.635
2	N	-0.343	-0.556	-0.558
3	C	-0.232	-0.439	-0.665
4	H	0.262	0.189	0.268
5	C	-0.125	0.039	0.202
6	H	0.232	0.102	0.095
7	C	-0.661	0.020	-0.303
8	H	0.253	0.037	0.125
9	H	0.234	0.018	0.100
10	H	0.234	0.018	0.100

	x	y	z	Total
	4.312	1.281	0.000	4.499
CHELPG
AIM
ESP	4.302	1.294	0.000	4.493

	x	y	z
x	9.787	-0.213	0.000
y	-0.213	6.158	0.000
z	0.000	0.000	4.010

<r²>	125.837
(<r²>)^1/2	11.218

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

using model chemistry: HF/6-311G*

States and conformations

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