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	hartrees
Energy at 0K	-35.420949
Energy at 298.15K	-35.425478
Nuclear repulsion energy	72.978073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3088	13.96
2	A	3130	3050	18.82
3	A	3103	3024	5.04
4	A	2987	2911	18.77
5	A	2210	2153	21.81
6	A	1658	1616	12.66
7	A	1504	1466	21.31
8	A	1443	1406	11.43
9	A	1407	1371	1.08
10	A	1268	1236	1.01
11	A	1130	1101	0.71
12	A	964	940	15.77
13	A	884	861	1.32
14	A	661	644	0.45
15	A	387	377	0.25
16	A	157	153	3.63
17	A	3053	2975	24.31
18	A	1505	1467	13.37
19	A	1084	1056	0.37
20	A	1001	975	1.31
21	A	767	747	44.74
22	A	524	511	6.13
23	A	283	276	1.63
24	A	138	134	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.280	0.347	0.000
N2	-2.337	-0.192	0.000
C3	0.000	1.023	0.000
H4	-0.040	2.110	0.000
C5	1.195	0.368	0.000
H6	2.097	0.983	0.000
C7	1.395	-1.132	0.000
H8	0.443	-1.673	0.000
H9	1.973	-1.442	0.883
H10	1.973	-1.442	-0.883

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1869	1.4475	2.1555	2.4756	3.4367	3.0566	2.6550	3.8160	3.8160
N2	1.1869		2.6343	3.2527	3.5769	4.5877	3.8483	3.1496	4.5735	4.5735
C3	1.4475	2.6343		1.0877	1.3630	2.0977	2.5671	2.7319	3.2783	3.2783
H4	2.1555	3.2527	1.0877		2.1351	2.4158	3.5453	3.8135	4.1767	4.1767
C5	2.4756	3.5769	1.3630	2.1351		1.0915	1.5137	2.1755	2.1588	2.1588
H6	3.4367	4.5877	2.0977	2.4158	1.0915		2.2291	3.1292	2.5838	2.5838
C7	3.0566	3.8483	2.5671	3.5453	1.5137	2.2291		1.0946	1.0998	1.0998
H8	2.6550	3.1496	2.7319	3.8135	2.1755	3.1292	1.0946		1.7814	1.7814
H9	3.8160	4.5735	3.2783	4.1767	2.1588	2.5838	1.0998	1.7814		1.7655
H10	3.8160	4.5735	3.2783	4.1767	2.1588	2.5838	1.0998	1.7814	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.744	C1	C3	C5	123.465
N2	C1	C3	179.215	C3	C5	H6	117.010
C3	C5	C7	126.267	H4	C3	C5	120.791
C5	C7	H8	112.035	C5	C7	H9	110.385
C5	C7	H10	110.385	H6	C5	C7	116.723
H8	C7	H9	108.548	H8	C7	H10	108.548
H9	C7	H10	106.771

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

using model chemistry: B3LYP/CEP-121G

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	-0.511
2	N	0.242
3	C	-0.024
4	H	0.192
5	C	-0.011
6	H	0.151
7	C	-0.572
8	H	0.187
9	H	0.172
10	H	0.172

	x	y	z	Total
	4.287	0.951	0.000	4.391
CHELPG
AIM
ESP

	x	y	z
x	10.930	-0.306	0.000
y	-0.306	6.762	0.000
z	0.000	0.000	4.303

<r²>	104.014
(<r²>)^1/2	10.199

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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