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	hartrees
Energy at 0K	-249.374242
Energy at 298.15K	-249.380890
Nuclear repulsion energy	196.324893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	3089	5.97
2	A	3074	3057	12.53
3	A	3042	3026	27.06
4	A	3034	3018	30.69
5	A	3008	2993	1.47
6	A	2966	2951	35.90
7	A	2939	2923	16.42
8	A	2218	2206	17.93
9	A	1611	1603	15.64
10	A	1473	1465	7.26
11	A	1467	1459	7.54
12	A	1449	1441	5.40
13	A	1388	1381	0.86
14	A	1371	1364	0.72
15	A	1303	1296	4.11
16	A	1253	1247	0.14
17	A	1226	1219	0.56
18	A	1110	1104	0.44
19	A	1055	1049	3.16
20	A	985	980	6.92
21	A	955	950	0.45
22	A	936	931	3.36
23	A	837	832	3.24
24	A	786	782	8.16
25	A	736	732	35.42
26	A	649	646	1.12
27	A	548	545	1.30
28	A	380	378	0.18
29	A	351	349	0.07
30	A	237	236	0.50
31	A	210	208	2.98
32	A	139	138	4.55
33	A	58	58	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.790	-0.113	-0.080
N2	-2.543	-1.017	-0.032
C3	-0.908	1.016	-0.151
H4	-1.373	1.959	-0.453
C5	0.420	0.963	0.132
H6	0.984	1.899	0.036
C7	1.207	-0.251	0.556
H8	0.545	-1.129	0.630
H9	1.609	-0.066	1.571
C10	2.395	-0.555	-0.398
H11	2.037	-0.791	-1.413
H12	3.082	0.305	-0.471
H13	2.971	-1.418	-0.029

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1783	1.4344	2.1463	2.4669	3.4282	3.0664	2.6429	3.7784	4.2199	4.1084	4.9048	4.9369
N2	1.1783		2.6124	3.2262	3.5680	4.5771	3.8725	3.1600	4.5512	4.9732	4.7888	5.7948	5.5290
C3	1.4344	2.6124		1.0941	1.3589	2.0957	2.5645	2.7053	3.2356	3.6656	3.6782	4.0648	4.5810
H4	2.1463	3.2262	1.0941		2.1332	2.4075	3.5437	3.7927	4.1339	4.5297	4.4844	4.7515	5.5186
C5	2.4669	3.5680	1.3589	2.1332		1.0969	1.5071	2.1534	2.1309	2.5465	2.8422	2.8071	3.4930
H6	3.4282	4.5771	2.0957	2.4075	1.0969		2.2231	3.1163	2.5707	2.8639	3.2321	2.6831	3.8673
C7	3.0664	3.8725	2.5645	3.5437	1.5071	2.2231		1.1019	1.1073	1.5538	2.2037	2.2087	2.1947
H8	2.6429	3.1600	2.7053	3.7927	2.1534	3.1163	1.1019		1.7739	2.1930	2.5519	3.1149	2.5310
H9	3.7784	4.5512	3.2356	4.1339	2.1309	2.5707	1.1073	1.7739		2.1759	3.1003	2.5450	2.4985
C10	4.2199	4.9732	3.6656	4.5297	2.5465	2.8639	1.5538	2.1930	2.1759		1.1016	1.1029	1.1015
H11	4.1084	4.7888	3.6782	4.4844	2.8422	3.2321	2.2037	2.5519	3.1003	1.1016		1.7834	1.7837
H12	4.9048	5.7948	4.0648	4.7515	2.8071	2.6831	2.2087	3.1149	2.5450	1.1029	1.7834		1.7820
H13	4.9369	5.5290	4.5810	5.5186	3.4930	3.8673	2.1947	2.5310	2.4985	1.1015	1.7837	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.518	C1	C3	C5	124.035
N2	C1	C3	178.136	C3	C5	H6	116.761
C3	C5	C7	126.886	H4	C3	C5	120.447
C5	C7	H8	110.282	C5	C7	H9	108.219
C5	C7	C10	112.586	H6	C5	C7	116.352
C7	C10	H11	111.037	C7	C10	H12	111.350
C7	C10	H13	110.326	H8	C7	H9	106.831
H8	C7	C10	110.172	H9	C7	C10	108.549
H11	C10	H12	107.998	H11	C10	H13	108.121
H12	C10	H13	107.881

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

using model chemistry: BLYP/6-31+G**

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	0.005
2	N	-0.516
3	C	0.170
4	H	0.153
5	C	-0.033
6	H	0.125
7	C	-0.143
8	H	0.158
9	H	0.157
10	C	-0.535
11	H	0.158
12	H	0.147
13	H	0.154

	x	y	z	Total
	3.588	2.484	0.091	4.365
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>	207.851
(<r²>)^1/2	14.417

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

using model chemistry: BLYP/6-31+G**

States and conformations

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