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	hartrees
Energy at 0K	-249.480872
Energy at 298.15K	-249.487632
HF Energy	-249.480872
Nuclear repulsion energy	195.689586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3071	3.41
2	A'	3178	3049	9.62
3	A'	3132	3005	30.21
4	A'	3055	2931	20.27
5	A'	3024	2901	20.78
6	A'	2315	2221	25.23
7	A'	1701	1632	26.27
8	A'	1548	1485	4.43
9	A'	1503	1442	9.02
10	A'	1450	1391	3.83
11	A'	1397	1341	11.71
12	A'	1349	1295	0.93
13	A'	1309	1256	1.93
14	A'	1119	1074	1.91
15	A'	1072	1029	4.82
16	A'	993	952	1.74
17	A'	900	863	3.50
18	A'	574	551	0.35
19	A'	503	483	0.04
20	A'	255	244	1.27
21	A'	144	138	4.02
22	A"	3125	2998	33.55
23	A"	3046	2923	13.48
24	A"	1543	1480	6.82
25	A"	1304	1251	0.20
26	A"	1113	1068	1.21
27	A"	1004	964	29.67
28	A"	846	811	7.15
29	A"	737	707	0.28
30	A"	490	470	6.05
31	A"	277	266	0.01
32	A"	177	170	0.01
33	A"	123	118	3.70

Atom	x (Å)	y (Å)	z (Å)
N1	-1.483	2.797	0.000
C2	-0.831	1.831	0.000
H3	1.071	0.848	0.000
C4	0.000	0.662	0.000
H5	-1.598	-0.698	0.000
C6	-0.514	-0.581	0.000
H7	-0.035	-2.448	0.873
H8	-0.035	-2.448	-0.873
C9	0.279	-1.859	0.000
H10	2.286	-2.677	0.000
H11	2.143	-1.152	-0.888
H12	2.143	-1.152	0.888
C13	1.801	-1.696	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1657	3.2131	2.5993	3.4973	3.5140	5.5112	5.5112	4.9780	6.6461	5.4346	5.4346	5.5650
C2	1.1657		2.1410	1.4338	2.6429	2.4324	4.4394	4.4394	3.8529	5.4805	4.3050	4.3050	4.4004
H3	3.2131	2.1410		1.0869	3.0839	2.1340	3.5847	3.5847	2.8198	3.7280	2.4365	2.4365	2.6459
C4	2.5993	1.4338	1.0869		2.0985	1.3455	3.2313	3.2313	2.5365	4.0469	2.9453	2.9453	2.9672
H5	3.4973	2.6429	3.0839	2.0985		1.0894	2.5031	2.5031	2.2061	4.3587	3.8714	3.8714	3.5418
C6	3.5140	2.4324	2.1340	1.3455	1.0894		2.1166	2.1166	1.5041	3.4982	2.8598	2.8598	2.5698
H7	5.5112	4.4394	3.5847	3.2313	2.5031	2.1166		1.7469	1.0997	2.4911	3.0868	2.5352	2.1684
H8	5.5112	4.4394	3.5847	3.2313	2.5031	2.1166	1.7469		1.0997	2.4911	2.5352	3.0868	2.1684
C9	4.9780	3.8529	2.8198	2.5365	2.2061	1.5041	1.0997	1.0997		2.1677	2.1825	2.1825	1.5308
H10	6.6461	5.4805	3.7280	4.0469	4.3587	3.4982	2.4911	2.4911	2.1677		1.7700	1.7700	1.0946
H11	5.4346	4.3050	2.4365	2.9453	3.8714	2.8598	3.0868	2.5352	2.1825	1.7700		1.7753	1.0957
H12	5.4346	4.3050	2.4365	2.9453	3.8714	2.8598	2.5352	3.0868	2.1825	1.7700	1.7753		1.0957
C13	5.5650	4.4004	2.6459	2.9672	3.5418	2.5698	2.1684	2.1684	1.5308	1.0946	1.0957	1.0957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.605	C2	C4	H3	115.609
C2	C4	C6	122.103	H3	C4	C6	122.287
C4	C6	H5	118.673	C4	C6	C9	125.686
H5	C6	C9	115.640	C6	C9	H7	107.749
C6	C9	H8	107.749	C6	C9	C13	115.721
H7	C9	H8	105.162	H7	C9	C13	109.954
H8	C9	C13	109.954	C9	C13	H10	110.207
C9	C13	H11	111.315	C9	C13	H12	111.315
H10	C13	H11	107.823	H10	C13	H12	107.823
H11	C13	H12	108.219

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

using model chemistry: TPSSh/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	N	-0.500
2	C	0.333
3	H	0.201
4	C	-0.177
5	H	0.185
6	C	-0.089
7	H	0.183
8	H	0.183
9	C	-0.337
10	H	0.173
11	H	0.171
12	H	0.171
13	C	-0.498

	x	y	z	Total
	2.111	-4.337	0.000	4.823
CHELPG
AIM
ESP

	x	y	z
x	7.887	-1.927	0.000
y	-1.927	12.664	0.000
z	0.000	0.000	5.086

<r²>	227.266
(<r²>)^1/2	15.075

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

using model chemistry: TPSSh/6-31G*

States and conformations

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