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	hartrees
Energy at 0K	-210.120960
Energy at 298.15K	-210.125401
Nuclear repulsion energy	140.656662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3079	13.48
2	A	3066	3059	12.24
3	A	3041	3033	3.56
4	A	2949	2942	13.43
5	A	2226	2221	10.50
6	A	1625	1621	12.43
7	A	1461	1458	19.67
8	A	1399	1396	6.72
9	A	1376	1373	3.00
10	A	1240	1237	0.56
11	A	1100	1097	0.36
12	A	946	943	14.92
13	A	873	871	2.56
14	A	655	653	1.11
15	A	387	386	0.10
16	A	155	154	4.18
17	A	2984	2977	17.20
18	A	1461	1457	9.60
19	A	1038	1036	0.38
20	A	947	945	0.38
21	A	728	726	39.59
22	A	518	517	3.48
23	A	283	282	2.63
24	A	142	141	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.234	0.262	0.000
N2	-2.252	-0.312	0.000
C3	0.000	0.983	0.000
H4	-0.089	2.073	0.000
C5	1.220	0.400	0.000
H6	2.088	1.067	0.000
C7	1.507	-1.074	0.000
H8	0.592	-1.679	0.000
H9	2.108	-1.351	0.882
H10	2.108	-1.351	-0.882

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1688	1.4292	2.1427	2.4574	3.4180	3.0486	2.6643	3.8136	3.8136
N2	1.1688		2.5979	3.2199	3.5440	4.5538	3.8351	3.1550	4.5677	4.5677
C3	1.4292	2.5979		1.0931	1.3519	2.0898	2.5498	2.7272	3.2663	3.2663
H4	2.1427	3.2199	1.0931		2.1235	2.3979	3.5279	3.8130	4.1621	4.1621
C5	2.4574	3.5440	1.3519	2.1235		1.0948	1.5016	2.1720	2.1523	2.1523
H6	3.4180	4.5538	2.0898	2.3979	1.0948		2.2181	3.1272	2.5736	2.5736
C7	3.0486	3.8351	2.5498	3.5279	1.5016	2.2181		1.0973	1.1025	1.1025
H8	2.6643	3.1550	2.7272	3.8130	2.1720	3.1272	1.0973		1.7844	1.7844
H9	3.8136	4.5677	3.2663	4.1621	2.1523	2.5736	1.1025	1.7844		1.7636
H10	3.8136	4.5677	3.2663	4.1621	2.1523	2.5736	1.1025	1.7844	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.671	C1	C3	C5	124.129
N2	C1	C3	179.086	C3	C5	H6	116.935
C3	C5	C7	126.571	H4	C3	C5	120.201
C5	C7	H8	112.459	C5	C7	H9	110.543
C5	C7	H10	110.543	H6	C5	C7	116.494
H8	C7	H9	108.422	H8	C7	H10	108.422
H9	C7	H10	106.223

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

using model chemistry: BLYP/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	0.036
2	N	-0.198
3	C	-0.185
4	H	0.221
5	C	-0.116
6	H	0.197
7	C	-0.627
8	H	0.232
9	H	0.220
10	H	0.220

	x	y	z	Total
	3.951	1.095	0.000	4.100
CHELPG
AIM
ESP

<r²>	128.649
(<r²>)^1/2	11.342

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

using model chemistry: BLYP/6-311G*

States and conformations

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