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	hartrees
Energy at 0K	-249.133932
Energy at 298.15K	-249.140602
Nuclear repulsion energy	194.971944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3077	2.87
2	A'	3104	3060	7.56
3	A'	3074	3030	20.67
4	A'	2991	2949	16.44
5	A'	2952	2910	15.20
6	A'	2254	2222	20.65
7	A'	1658	1634	27.85
8	A'	1489	1468	6.18
9	A'	1442	1421	14.47
10	A'	1395	1375	6.34
11	A'	1349	1330	8.72
12	A'	1304	1286	0.86
13	A'	1267	1249	2.05
14	A'	1095	1079	3.58
15	A'	1057	1042	5.23
16	A'	974	960	1.34
17	A'	889	876	4.87
18	A'	564	556	0.70
19	A'	496	488	0.12
20	A'	254	250	1.13
21	A'	142	140	3.57
22	A"	3064	3020	22.81
23	A"	2975	2933	9.67
24	A"	1483	1462	8.43
25	A"	1258	1240	0.06
26	A"	1072	1057	0.99
27	A"	964	950	27.20
28	A"	821	809	8.63
29	A"	716	706	0.61
30	A"	480	473	6.06
31	A"	275	271	0.03
32	A"	177	174	0.10
33	A"	123	121	3.46

Atom	x (Å)	y (Å)	z (Å)
N1	-1.458	2.823	0.000
C2	-0.809	1.841	0.000
H3	1.084	0.827	0.000
C4	0.000	0.666	0.000
H5	-1.616	-0.688	0.000
C6	-0.524	-0.583	0.000
H7	-0.061	-2.459	0.876
H8	-0.061	-2.459	-0.876
C9	0.264	-1.861	0.000
H10	2.269	-2.708	0.000
H11	2.140	-1.173	-0.893
H12	2.140	-1.173	0.893
C13	1.787	-1.717	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1775	3.2323	2.6039	3.5143	3.5318	5.5336	5.5336	4.9907	6.6700	5.4510	5.4510	5.5809
C2	1.1775		2.1473	1.4264	2.6542	2.4403	4.4514	4.4514	3.8541	5.4925	4.3101	4.3101	4.4044
H3	3.2323	2.1473		1.0959	3.0962	2.1383	3.5883	3.5883	2.8103	3.7285	2.4314	2.4314	2.6394
C4	2.6039	1.4264	1.0959		2.1083	1.3540	3.2459	3.2459	2.5406	4.0661	2.9595	2.9595	2.9787
H5	3.5143	2.6542	3.0962	2.1083		1.0977	2.5149	2.5149	2.2164	4.3796	3.8919	3.8919	3.5560
C6	3.5318	2.4403	2.1383	1.3540	1.0977		2.1217	2.1217	1.5014	3.5097	2.8710	2.8710	2.5744
H7	5.5336	4.4514	3.5883	3.2459	2.5149	2.1217		1.7522	1.1094	2.5019	3.1032	2.5498	2.1759
H8	5.5336	4.4514	3.5883	3.2459	2.5149	2.1217	1.7522		1.1094	2.5019	2.5498	3.1032	2.1759
C9	4.9907	3.8541	2.8103	2.5406	2.2164	1.5014	1.1094	1.1094		2.1769	2.1891	2.1891	1.5302
H10	6.6700	5.4925	3.7285	4.0661	4.3796	3.5097	2.5019	2.5019	2.1769		1.7808	1.7808	1.1021
H11	5.4510	4.3101	2.4314	2.9595	3.8919	2.8710	3.1032	2.5498	2.1891	1.7808		1.7855	1.1036
H12	5.4510	4.3101	2.4314	2.9595	3.8919	2.8710	2.5498	3.1032	2.1891	1.7808	1.7855		1.1036
C13	5.5809	4.4044	2.6394	2.9787	3.5560	2.5744	2.1759	2.1759	1.5302	1.1021	1.1036	1.1036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.919	C2	C4	H3	116.092
C2	C4	C6	122.700	H3	C4	C6	121.208
C4	C6	H5	118.235	C4	C6	C9	125.604
H5	C6	C9	116.161	C6	C9	H7	107.771
C6	C9	H8	107.771	C6	C9	C13	116.243
H7	C9	H8	104.320	H7	C9	C13	110.019
H8	C9	C13	110.019	C9	C13	H10	110.530
C9	C13	H11	111.406	C9	C13	H12	111.406
H10	C13	H11	107.679	H10	C13	H12	107.679
H11	C13	H12	107.976

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

using model chemistry: PBEPBE/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	-0.473
2	C	0.313
3	H	0.185
4	C	-0.164
5	H	0.168
6	C	-0.072
7	H	0.182
8	H	0.182
9	C	-0.341
10	H	0.172
11	H	0.173
12	H	0.173
13	C	-0.498

	x	y	z	Total
	2.082	-4.322	0.000	4.797
CHELPG
AIM
ESP

	x	y	z
x	8.071	-2.081	0.000
y	-2.081	13.093	0.000
z	0.000	0.000	5.135

<r²>	228.579
(<r²>)^1/2	15.119

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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