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	hartrees
Energy at 0K	-210.075597
Energy at 298.15K	-210.080166
HF Energy	-210.075597
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3076	3.67
2	A'	3205	3040	10.46
3	A'	3172	3009	2.80
4	A'	3066	2908	10.14
5	A'	2390	2267	19.11
6	A'	1744	1654	16.77
7	A'	1517	1439	16.17
8	A'	1460	1385	6.79
9	A'	1422	1349	2.28
10	A'	1280	1214	0.38
11	A'	1147	1088	0.49
12	A'	983	932	14.21
13	A'	921	874	1.53
14	A'	676	641	1.94
15	A'	411	390	0.13
16	A'	166	157	4.80
17	A"	3130	2968	10.71
18	A"	1516	1438	10.21
19	A"	1091	1035	0.07
20	A"	1003	951	0.40
21	A"	763	724	42.87
22	A"	539	511	2.04
23	A"	294	279	3.30
24	A"	141	134	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.216	0.243	0.000
N2	-2.209	-0.356	0.000
C3	0.000	0.997	0.000
H4	-0.105	2.077	0.000
C5	1.207	0.418	0.000
H6	2.072	1.077	0.000
C7	1.477	-1.052	0.000
H8	0.554	-1.637	0.000
H9	2.067	-1.329	0.881
H10	2.067	-1.329	-0.881

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1591	1.4310	2.1445	2.4292	3.3924	2.9876	2.5818	3.7452	3.7452
N2	1.1591		2.5900	3.2160	3.5020	4.5143	3.7505	3.0451	4.4730	4.4730
C3	1.4310	2.5900		1.0852	1.3386	2.0736	2.5254	2.6917	3.2341	3.2341
H4	2.1445	3.2160	1.0852		2.1155	2.3959	3.5060	3.7723	4.1348	4.1348
C5	2.4292	3.5020	1.3386	2.1155		1.0880	1.4940	2.1562	2.1370	2.1370
H6	3.3924	4.5143	2.0736	2.3959	1.0880		2.2109	3.1104	2.5624	2.5624
C7	2.9876	3.7505	2.5254	3.5060	1.4940	2.2109		1.0930	1.0962	1.0962
H8	2.5818	3.0451	2.6917	3.7723	2.1562	3.1104	1.0930		1.7783	1.7783
H9	3.7452	4.4730	3.2341	4.1348	2.1370	2.5624	1.0962	1.7783		1.7617
H10	3.7452	4.4730	3.2341	4.1348	2.1370	2.5624	1.0962	1.7783	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.240	C1	C3	C5	122.548
N2	C1	C3	179.272	C3	C5	H6	117.034
C3	C5	C7	126.044	H4	C3	C5	121.212
C5	C7	H8	111.982	C5	C7	H9	110.238
C5	C7	H10	110.238	H6	C5	C7	116.922
H8	C7	H9	108.645	H8	C7	H10	108.645
H9	C7	H10	106.942

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

using model chemistry: wB97X-D/6-31G*

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	0.302
2	N	-0.466
3	C	-0.194
4	H	0.217
5	C	-0.085
6	H	0.186
7	C	-0.558
8	H	0.208
9	H	0.195
10	H	0.195

	x	y	z	Total
	4.038	1.250	0.000	4.227
CHELPG
AIM
ESP

	x	y	z
x	9.818	-0.023	0.000
y	-0.023	6.230	0.000
z	0.000	0.000	3.654

<r²>	125.319
(<r²>)^1/2	11.195

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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