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	hartrees
Energy at 0K	-249.377518
Energy at 298.15K	-249.384333
Nuclear repulsion energy	198.567064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3073	3.26
2	A	3172	3040	10.57
3	A	3149	3018	21.27
4	A	3140	3010	23.44
5	A	3110	2981	1.00
6	A	3058	2931	28.37
7	A	3041	2914	13.25
8	A	2349	2251	18.46
9	A	1706	1635	17.64
10	A	1514	1451	6.70
11	A	1507	1444	6.77
12	A	1486	1424	5.51
13	A	1428	1368	0.89
14	A	1415	1356	0.74
15	A	1339	1284	2.12
16	A	1294	1240	0.01
17	A	1256	1204	0.57
18	A	1144	1096	0.72
19	A	1092	1046	3.02
20	A	1041	998	4.75
21	A	998	957	1.02
22	A	974	934	4.87
23	A	874	838	4.52
24	A	808	774	7.20
25	A	767	735	35.94
26	A	673	645	2.13
27	A	575	551	0.75
28	A	399	382	0.21
29	A	366	351	0.06
30	A	245	235	0.62
31	A	214	205	3.05
32	A	144	138	4.75
33	A	59	57	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.763	-0.111	-0.081
N2	-2.486	-1.022	-0.030
C3	-0.895	1.020	-0.152
H4	-1.361	1.955	-0.453
C5	0.416	0.963	0.133
H6	0.984	1.889	0.042
C7	1.183	-0.249	0.552
H8	0.512	-1.112	0.622
H9	1.580	-0.073	1.562
C10	2.350	-0.555	-0.395
H11	1.989	-0.781	-1.403
H12	3.040	0.293	-0.466
H13	2.918	-1.418	-0.037

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1644	1.4270	2.1373	2.4383	3.3994	3.0156	2.5827	3.7241	4.1484	4.0339	4.8345	4.8598
N2	1.1644		2.5912	3.2103	3.5198	4.5295	3.7944	3.0701	4.4684	4.8726	4.6877	5.6969	5.4188
C3	1.4270	2.5912		1.0867	1.3432	2.0791	2.5345	2.6692	3.2023	3.6156	3.6236	4.0139	4.5277
H4	2.1373	3.2103	1.0867		2.1174	2.3966	3.5120	3.7506	4.1002	4.4801	4.4282	4.7035	5.4641
C5	2.4383	3.5198	1.3432	2.1174		1.0899	1.4939	2.1336	2.1135	2.5144	2.8060	2.7732	3.4580
H6	3.3994	4.5295	2.0791	2.3966	1.0899		2.2069	3.0923	2.5519	2.8335	3.1975	2.6516	3.8320
C7	3.0156	3.7944	2.5345	3.5120	1.4939	2.2069		1.0948	1.0993	1.5338	2.1801	2.1859	2.1736
H8	2.5827	3.0701	2.6692	3.7506	2.1336	3.0923	1.0948		1.7615	2.1726	2.5275	3.0892	2.5127
H9	3.7241	4.4684	3.2023	4.1002	2.1135	2.5519	1.0993	1.7615		2.1573	3.0750	2.5253	2.4812
C10	4.1484	4.8726	3.6156	4.4801	2.5144	2.8335	1.5338	2.1726	2.1573		1.0939	1.0951	1.0937
H11	4.0339	4.6877	3.6236	4.4282	2.8060	3.1975	2.1801	2.5275	3.0750	1.0939		1.7699	1.7702
H12	4.8345	5.6969	4.0139	4.7035	2.7732	2.6516	2.1859	3.0892	2.5253	1.0951	1.7699		1.7685
H13	4.8598	5.4188	4.5277	5.4641	3.4580	3.8320	2.1736	2.5127	2.4812	1.0937	1.7702	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.821	C1	C3	C5	123.302
N2	C1	C3	178.942	C3	C5	H6	117.034
C3	C5	C7	126.511	H4	C3	C5	120.877
C5	C7	H8	110.060	C5	C7	H9	108.212
C5	C7	C10	112.290	H6	C5	C7	116.453
C7	C10	H11	111.029	C7	C10	H12	111.410
C7	C10	H13	110.514	H8	C7	H9	106.803
H8	C7	C10	110.377	H9	C7	C10	108.915
H11	C10	H12	107.911	H11	C10	H13	108.042
H12	C10	H13	107.795

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)

using model chemistry: B3PW91/6-31G**

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	0.314
2	N	-0.494
3	C	-0.138
4	H	0.171
5	C	-0.042
6	H	0.140
7	C	-0.296
8	H	0.161
9	H	0.153
10	C	-0.394
11	H	0.149
12	H	0.133
13	H	0.143

	x	y	z	Total
	3.397	2.488	0.054	4.211
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.268
(<r²>)^1/2	14.187

All results from a given calculation for C5H7N ((Z)-2-Pentenenitrile)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)