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	hartrees
Energy at 0K	-249.291852
Energy at 298.15K	-249.298560
Nuclear repulsion energy	195.885845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3090	12.94
2	A	3082	3058	15.77
3	A	3055	3032	33.46
4	A	3046	3023	34.82
5	A	3013	2990	2.03
6	A	2972	2950	34.69
7	A	2941	2918	20.83
8	A	2183	2167	14.79
9	A	1625	1612	13.63
10	A	1513	1502	6.93
11	A	1507	1495	6.81
12	A	1492	1481	5.34
13	A	1425	1414	0.71
14	A	1407	1396	0.33
15	A	1340	1329	1.91
16	A	1282	1272	0.05
17	A	1260	1250	0.44
18	A	1139	1130	1.07
19	A	1083	1075	2.62
20	A	996	988	6.79
21	A	980	973	1.24
22	A	948	941	2.55
23	A	847	841	3.95
24	A	808	802	9.18
25	A	761	755	31.20
26	A	663	658	0.82
27	A	558	553	1.34
28	A	380	377	0.02
29	A	353	350	0.14
30	A	236	235	0.58
31	A	210	208	2.64
32	A	140	139	3.97
33	A	57	57	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-1.792	-0.106	-0.083
N2	-2.542	-1.027	-0.030
C3	-0.908	1.019	-0.153
H4	-1.367	1.965	-0.459
C5	0.422	0.970	0.135
H6	0.992	1.903	0.039
C7	1.207	-0.250	0.561
H8	0.541	-1.126	0.634
H9	1.616	-0.072	1.576
C10	2.393	-0.561	-0.402
H11	2.027	-0.796	-1.415
H12	3.083	0.298	-0.478
H13	2.968	-1.427	-0.034

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1893	1.4326	2.1467	2.4706	3.4349	3.0701	2.6447	3.7896	4.2214	4.1027	4.9068	4.9400
N2	1.1893		2.6218	3.2423	3.5778	4.5912	3.8742	3.1553	4.5583	4.9713	4.7801	5.7962	5.5252
C3	1.4326	2.6218		1.0945	1.3613	2.1040	2.5675	2.7058	3.2480	3.6679	3.6739	4.0678	4.5848
H4	2.1467	3.2423	1.0945		2.1312	2.4123	3.5453	3.7931	4.1458	4.5298	4.4777	4.7514	5.5205
C5	2.4706	3.5778	1.3613	2.1312		1.0973	1.5119	2.1582	2.1423	2.5528	2.8451	2.8117	3.5010
H6	3.4349	4.5912	2.1040	2.4123	1.0973		2.2249	3.1195	2.5787	2.8680	3.2352	2.6853	3.8722
C7	3.0701	3.8742	2.5675	3.5453	1.5119	2.2249		1.1033	1.1089	1.5588	2.2075	2.2131	2.2003
H8	2.6447	3.1553	2.7058	3.7931	2.1582	3.1195	1.1033		1.7762	2.1960	2.5521	3.1186	2.5354
H9	3.7896	4.5583	3.2480	4.1458	2.1423	2.5787	1.1089	1.7762		2.1807	3.1047	2.5515	2.5015
C10	4.2214	4.9713	3.6679	4.5298	2.5528	2.8680	1.5588	2.1960	2.1807		1.1026	1.1042	1.1026
H11	4.1027	4.7801	3.6739	4.4777	2.8451	3.2352	2.2075	2.5521	3.1047	1.1026		1.7856	1.7863
H12	4.9068	5.7962	4.0678	4.7514	2.8117	2.6853	2.2131	3.1186	2.5515	1.1042	1.7856		1.7849
H13	4.9400	5.5252	4.5848	5.5205	3.5010	3.8722	2.2003	2.5354	2.5015	1.1026	1.7863	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.658	C1	C3	C5	124.312
N2	C1	C3	178.924	C3	C5	H6	117.293
C3	C5	C7	126.586	H4	C3	C5	120.030
C5	C7	H8	110.250	C5	C7	H9	108.682
C5	C7	C10	112.462	H6	C5	C7	116.117
C7	C10	H11	110.921	C7	C10	H12	111.264
C7	C10	H13	110.356	H8	C7	H9	106.812
H8	C7	C10	109.971	H9	C7	C10	108.477
H11	C10	H12	108.023	H11	C10	H13	108.198
H12	C10	H13	107.962

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

using model chemistry: BLYP/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	0.039
2	N	-0.251
3	C	-0.084
4	H	0.153
5	C	-0.013
6	H	0.114
7	C	-0.269
8	H	0.146
9	H	0.138
10	C	-0.367
11	H	0.137
12	H	0.124
13	H	0.132

	x	y	z	Total
	3.367	2.436	0.050	4.156
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>	207.472
(<r²>)^1/2	14.404

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

using model chemistry: BLYP/6-31G

States and conformations

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