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	hartrees
Energy at 0K	-247.903206
Energy at 298.15K	-247.910377
Nuclear repulsion energy	197.197833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3053	3.32
2	A'	3309	3006	8.15
3	A'	3237	2941	41.97
4	A'	3169	2879	18.70
5	A'	3158	2869	28.17
6	A'	2584	2347	53.03
7	A'	1848	1679	32.14
8	A'	1624	1476	3.15
9	A'	1592	1446	5.28
10	A'	1547	1405	5.22
11	A'	1502	1365	10.43
12	A'	1443	1311	3.75
13	A'	1407	1278	2.69
14	A'	1192	1083	1.26
15	A'	1124	1021	3.20
16	A'	1048	952	3.34
17	A'	944	857	2.42
18	A'	618	562	0.52
19	A'	554	503	0.28
20	A'	279	253	1.90
21	A'	162	147	5.12
22	A"	3233	2937	48.56
23	A"	3179	2888	13.26
24	A"	1618	1470	7.42
25	A"	1400	1272	0.63
26	A"	1212	1102	3.58
27	A"	1103	1002	37.95
28	A"	941	855	12.11
29	A"	804	731	0.02
30	A"	545	495	6.02
31	A"	301	273	0.02
32	A"	190	172	0.05
33	A"	128	116	3.85

Atom	x (Å)	y (Å)	z (Å)
N1	-1.515	2.744	0.000
C2	-0.855	1.826	0.000
H3	1.054	0.872	0.000
C4	0.000	0.669	0.000
H5	-1.565	-0.676	0.000
C6	-0.494	-0.558	0.000
H7	-0.022	-2.415	0.866
H8	-0.022	-2.415	-0.866
C9	0.295	-1.837	0.000
H10	2.277	-2.676	0.000
H11	2.163	-1.164	-0.880
H12	2.163	-1.164	0.880
C13	1.813	-1.695	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1309	3.1789	2.5696	3.4207	3.4571	5.4404	5.4404	4.9259	6.6150	5.4388	5.4388	5.5489
C2	1.1309		2.1340	1.4387	2.6010	2.4117	4.4080	4.4080	3.8393	5.4842	4.3388	4.3388	4.4182
H3	3.1789	2.1340		1.0732	3.0424	2.1072	3.5654	3.5654	2.8131	3.7527	2.4800	2.4800	2.6772
C4	2.5696	1.4387	1.0732		2.0639	1.3229	3.2034	3.2034	2.5232	4.0463	2.9688	2.9688	2.9797
H5	3.4207	2.6010	3.0424	2.0639		1.0782	2.4811	2.4811	2.1930	4.3317	3.8620	3.8620	3.5294
C6	3.4571	2.4117	2.1072	1.3229	1.0782		2.1022	2.1022	1.5022	3.4871	2.8635	2.8635	2.5720
H7	5.4404	4.4080	3.5654	3.2034	2.4811	2.1022		1.7320	1.0885	2.4707	3.0642	2.5182	2.1537
H8	5.4404	4.4080	3.5654	3.2034	2.4811	2.1022	1.7320		1.0885	2.4707	2.5182	3.0642	2.1537
C9	4.9259	3.8393	2.8131	2.5232	2.1930	1.5022	1.0885	1.0885		2.1522	2.1719	2.1719	1.5251
H10	6.6150	5.4842	3.7527	4.0463	4.3317	3.4871	2.4707	2.4707	2.1522		1.7528	1.7528	1.0846
H11	5.4388	4.3388	2.4800	2.9688	3.8620	2.8635	3.0642	2.5182	2.1719	1.7528		1.7597	1.0856
H12	5.4388	4.3388	2.4800	2.9688	3.8620	2.8635	2.5182	3.0642	2.1719	1.7528	1.7597		1.0856
C13	5.5489	4.4182	2.6772	2.9797	3.5294	2.5720	2.1537	2.1537	1.5251	1.0846	1.0856	1.0856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.251	C2	C4	H3	115.562
C2	C4	C6	121.630	H3	C4	C6	122.809
C4	C6	H5	118.170	C4	C6	C9	126.424
H5	C6	C9	115.406	C6	C9	H7	107.398
C6	C9	H8	107.398	C6	C9	C13	116.336
H7	C9	H8	105.424	H7	C9	C13	109.850
H8	C9	C13	109.850	C9	C13	H10	109.965
C9	C13	H11	111.479	C9	C13	H12	111.479
H10	C13	H11	107.741	H10	C13	H12	107.741
H11	C13	H12	108.287

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

using model chemistry: HF/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	N	-0.342
2	C	0.136
3	H	0.145
4	C	-0.101
5	H	0.126
6	C	-0.077
7	H	0.115
8	H	0.115
9	C	-0.151
10	H	0.106
11	H	0.102
12	H	0.102
13	C	-0.277

	x	y	z	Total
	2.309	-4.559	0.000	5.111
CHELPG
AIM
ESP

	x	y	z
x	7.884	-1.451	0.000
y	-1.451	11.927	0.000
z	0.000	0.000	5.494

<r²>	226.430
(<r²>)^1/2	15.048

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

using model chemistry: HF/6-311G**

States and conformations

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