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	hartrees
Energy at 0K	-210.083202
Energy at 298.15K	-210.087783
Nuclear repulsion energy	141.901671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3078	3.58
2	A	3172	3050	7.71
3	A	3147	3026	1.48
4	A	3038	2921	7.85
5	A	2341	2251	16.22
6	A	1703	1637	17.36
7	A	1472	1416	14.99
8	A	1419	1364	4.89
9	A	1386	1333	3.80
10	A	1256	1208	0.34
11	A	1119	1076	0.17
12	A	970	933	15.05
13	A	912	877	2.18
14	A	669	643	2.31
15	A	400	384	0.19
16	A	158	152	4.87
17	A	3099	2979	7.36
18	A	1470	1414	7.63
19	A	1062	1021	0.10
20	A	989	951	0.67
21	A	759	730	32.86
22	A	541	520	1.73
23	A	296	285	3.52
24	A	161	155	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.219	0.249	0.000
N2	-2.221	-0.334	0.000
C3	0.000	0.985	0.000
H4	-0.101	2.066	0.000
C5	1.209	0.408	0.000
H6	2.074	1.068	0.000
C7	1.484	-1.055	0.000
H8	0.566	-1.646	0.000
H9	2.080	-1.331	0.878
H10	2.080	-1.331	-0.878

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1595	1.4235	2.1329	2.4323	3.3928	3.0012	2.6023	3.7617	3.7617
N2	1.1595		2.5829	3.2019	3.5086	4.5177	3.7747	3.0794	4.5015	4.5015
C3	1.4235	2.5829		1.0857	1.3393	2.0756	2.5229	2.6904	3.2346	3.2346
H4	2.1329	3.2019	1.0857		2.1130	2.3930	3.5006	3.7707	4.1315	4.1315
C5	2.4323	3.5086	1.3393	2.1130		1.0885	1.4887	2.1515	2.1343	2.1343
H6	3.3928	4.5177	2.0756	2.3930	1.0885		2.2035	3.1045	2.5550	2.5550
C7	3.0012	3.7747	2.5229	3.5006	1.4887	2.2035		1.0922	1.0967	1.0967
H8	2.6023	3.0794	2.6904	3.7707	2.1515	3.1045	1.0922		1.7789	1.7789
H9	3.7617	4.5015	3.2346	4.1315	2.1343	2.5550	1.0967	1.7789		1.7567
H10	3.7617	4.5015	3.2346	4.1315	2.1343	2.5550	1.0967	1.7789	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.776	C1	C3	C5	123.352
N2	C1	C3	179.071	C3	C5	H6	117.132
C3	C5	C7	126.203	H4	C3	C5	120.872
C5	C7	H8	112.038	C5	C7	H9	110.367
C5	C7	H10	110.367	H6	C5	C7	116.665
H8	C7	H9	108.723	H8	C7	H10	108.723
H9	C7	H10	106.443

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.298
2	N	-0.359
3	C	-0.221
4	H	0.165
5	C	-0.031
6	H	0.145
7	C	-0.514
8	H	0.181
9	H	0.168
10	H	0.168

	x	y	z	Total
	4.015	1.155	0.000	4.178
CHELPG
AIM
ESP

	x	y	z
x	10.206	-0.119	0.000
y	-0.119	6.608	0.000
z	0.000	0.000	4.163

<r²>	125.576
(<r²>)^1/2	11.206

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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