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	hartrees
Energy at 0K	-249.567801
Energy at 298.15K	-249.574599
HF Energy	-249.567801
Nuclear repulsion energy	196.538360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3070	2.31
2	A'	3149	3049	6.47
3	A'	3101	3003	27.43
4	A'	3029	2933	18.60
5	A'	3002	2907	16.13
6	A'	2302	2229	26.46
7	A'	1685	1631	27.54
8	A'	1517	1469	4.40
9	A'	1471	1424	13.16
10	A'	1424	1378	3.81
11	A'	1380	1336	8.21
12	A'	1337	1295	1.68
13	A'	1295	1254	1.67
14	A'	1109	1074	1.99
15	A'	1062	1028	5.71
16	A'	982	951	1.16
17	A'	892	864	4.45
18	A'	574	556	0.40
19	A'	505	489	0.01
20	A'	252	244	1.33
21	A'	142	137	3.89
22	A"	3093	2995	28.11
23	A"	3018	2922	8.88
24	A"	1512	1464	7.28
25	A"	1289	1248	0.32
26	A"	1103	1068	1.86
27	A"	1002	971	31.74
28	A"	851	824	5.90
29	A"	733	710	0.55
30	A"	486	471	4.50
31	A"	271	262	0.02
32	A"	178	173	0.05
33	A"	127	123	3.54

Atom	x (Å)	y (Å)	z (Å)
N1	-1.445	2.798	0.000
C2	-0.820	1.826	0.000
H3	1.069	0.835	0.000
C4	0.000	0.657	0.000
H5	-1.600	-0.685	0.000
C6	-0.519	-0.576	0.000
H7	-0.055	-2.438	0.871
H8	-0.055	-2.438	-0.871
C9	0.264	-1.853	0.000
H10	2.261	-2.680	0.000
H11	2.128	-1.159	-0.885
H12	2.128	-1.159	0.885
C13	1.783	-1.699	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1555	3.1899	2.5835	3.4867	3.4986	5.4869	5.4869	4.9549	6.6134	5.4043	5.4043	5.5354
C2	1.1555		2.1334	1.4285	2.6297	2.4208	4.4188	4.4188	3.8354	5.4583	4.2877	4.2877	4.3818
H3	3.1899	2.1334		1.0836	3.0715	2.1243	3.5680	3.5680	2.8054	3.7109	2.4246	2.4246	2.6321
C4	2.5835	1.4285	1.0836		2.0883	1.3375	3.2151	3.2151	2.5232	4.0300	2.9337	2.9337	2.9540
H5	3.4867	2.6297	3.0715	2.0883		1.0863	2.4936	2.4936	2.1996	4.3454	3.8606	3.8606	3.5314
C6	3.4986	2.4208	2.1243	1.3375	1.0863		2.1073	2.1073	1.4980	3.4863	2.8513	2.8513	2.5614
H7	5.4869	4.4188	3.5680	3.2151	2.4936	2.1073		1.7411	1.0963	2.4854	3.0789	2.5296	2.1635
H8	5.4869	4.4188	3.5680	3.2151	2.4936	2.1073	1.7411		1.0963	2.4854	2.5296	3.0789	2.1635
C9	4.9549	3.8354	2.8054	2.5232	2.1996	1.4980	1.0963	1.0963		2.1610	2.1765	2.1765	1.5265
H10	6.6134	5.4583	3.7109	4.0300	4.3454	3.4863	2.4854	2.4854	2.1610		1.7642	1.7642	1.0911
H11	5.4043	4.2877	2.4246	2.9337	3.8606	2.8513	3.0789	2.5296	2.1765	1.7642		1.7693	1.0922
H12	5.4043	4.2877	2.4246	2.9337	3.8606	2.8513	2.5296	3.0789	2.1765	1.7642	1.7693		1.0922
C13	5.5354	4.3818	2.6321	2.9540	3.5314	2.5614	2.1635	2.1635	1.5265	1.0911	1.0922	1.0922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	177.707	C2	C4	H3	115.582
C2	C4	C6	122.106	H3	C4	C6	122.312
C4	C6	H5	118.628	C4	C6	C9	125.617
H5	C6	C9	115.755	C6	C9	H7	107.629
C6	C9	H8	107.629	C6	C9	C13	115.742
H7	C9	H8	105.134	H7	C9	C13	110.071
H8	C9	C13	110.071	C9	C13	H10	110.185
C9	C13	H11	111.351	C9	C13	H12	111.351
H10	C13	H11	107.812	H10	C13	H12	107.812
H11	C13	H12	108.188

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.116
2	C	-0.027
3	H	0.123
4	C	-0.111
5	H	0.112
6	C	-0.078
7	H	0.080
8	H	0.080
9	C	-0.066
10	H	0.081
11	H	0.080
12	H	0.080
13	C	-0.238

	x	y	z	Total
	2.131	-4.459	0.000	4.942
CHELPG
AIM
ESP

	x	y	z
x	8.986	-1.953	0.000
y	-1.953	13.621	0.000
z	0.000	0.000	6.320

<r²>	225.929
(<r²>)^1/2	15.031

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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