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	hartrees
Energy at 0K	-247.863839
Energy at 298.15K	-247.871005
Nuclear repulsion energy	196.588976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3069	2.96
2	A'	3329	3023	6.65
3	A'	3260	2960	34.86
4	A'	3184	2891	16.72
5	A'	3172	2880	32.01
6	A'	2592	2353	53.17
7	A'	1860	1689	31.60
8	A'	1605	1457	2.45
9	A'	1572	1428	5.57
10	A'	1537	1396	5.31
11	A'	1491	1354	12.11
12	A'	1432	1300	3.05
13	A'	1393	1265	2.31
14	A'	1193	1083	1.52
15	A'	1129	1025	4.14
16	A'	1049	953	3.22
17	A'	950	862	2.79
18	A'	618	561	0.47
19	A'	551	501	0.23
20	A'	278	252	1.86
21	A'	162	147	4.75
22	A"	3260	2960	40.25
23	A"	3200	2906	13.47
24	A"	1597	1450	6.84
25	A"	1393	1265	0.39
26	A"	1205	1094	3.08
27	A"	1096	995	32.24
28	A"	932	846	12.39
29	A"	799	726	0.05
30	A"	539	489	6.07
31	A"	305	277	0.02
32	A"	192	174	0.01
33	A"	130	118	3.82

Atom	x (Å)	y (Å)	z (Å)
N1	-1.533	2.748	0.000
C2	-0.863	1.827	0.000
H3	1.060	0.880	0.000
C4	0.000	0.671	0.000
H5	-1.568	-0.685	0.000
C6	-0.490	-0.563	0.000
H7	-0.015	-2.421	0.870
H8	-0.015	-2.421	-0.870
C9	0.304	-1.838	0.000
H10	2.289	-2.681	0.000
H11	2.173	-1.160	-0.885
H12	2.173	-1.160	0.885
C13	1.821	-1.695	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1384	3.1948	2.5809	3.4329	3.4710	5.4571	5.4571	4.9401	6.6386	5.4580	5.4580	5.5664
C2	1.1384		2.1433	1.4426	2.6087	2.4187	4.4186	4.4186	3.8465	5.5003	4.3505	4.3505	4.4282
H3	3.1948	2.1433		1.0800	3.0583	2.1173	3.5796	3.5796	2.8216	3.7673	2.4875	2.4875	2.6855
C4	2.5809	1.4426	1.0800		2.0729	1.3276	3.2127	3.2127	2.5277	4.0587	2.9766	2.9766	2.9858
H5	3.4329	2.6087	3.0583	2.0729		1.0850	2.4865	2.4865	2.1986	4.3422	3.8734	3.8734	3.5361
C6	3.4710	2.4187	2.1173	1.3276	1.0850		2.1063	2.1063	1.5022	3.4935	2.8689	2.8689	2.5732
H7	5.4571	4.4186	3.5796	3.2127	2.4865	2.1063		1.7399	1.0950	2.4762	3.0753	2.5256	2.1579
H8	5.4571	4.4186	3.5796	3.2127	2.4865	2.1063	1.7399		1.0950	2.4762	2.5256	3.0753	2.1579
C9	4.9401	3.8465	2.8216	2.5277	2.1986	1.5022	1.0950	1.0950		2.1559	2.1761	2.1761	1.5237
H10	6.6386	5.5003	3.7673	4.0587	4.3422	3.4935	2.4762	2.4762	2.1559		1.7628	1.7628	1.0911
H11	5.4580	4.3505	2.4875	2.9766	3.8734	2.8689	3.0753	2.5256	2.1761	1.7628		1.7696	1.0920
H12	5.4580	4.3505	2.4875	2.9766	3.8734	2.8689	2.5256	3.0753	2.1761	1.7628	1.7696		1.0920
C13	5.5664	4.4282	2.6855	2.9858	3.5361	2.5732	2.1579	2.1579	1.5237	1.0911	1.0920	1.0920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.244	C2	C4	H3	115.594
C2	C4	C6	121.592	H3	C4	C6	122.813
C4	C6	H5	118.109	C4	C6	C9	126.457
H5	C6	C9	115.434	C6	C9	H7	107.346
C6	C9	H8	107.346	C6	C9	C13	116.503
H7	C9	H8	105.217	H7	C9	C13	109.900
H8	C9	C13	109.900	C9	C13	H10	109.976
C9	C13	H11	111.528	C9	C13	H12	111.528
H10	C13	H11	107.704	H10	C13	H12	107.704
H11	C13	H12	108.244

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	N	-0.170	-0.505
2	C	-0.006	0.445
3	H	0.068	0.172
4	C	-0.070	-0.289
5	H	0.052	0.118
6	C	-0.018	-0.095
7	H	0.055	-0.016
8	H	0.055	-0.016
9	C	-0.039	0.223
10	H	0.044	0.036
11	H	0.044	0.033
12	H	0.044	0.033
13	C	-0.061	-0.139

	x	y	z	Total
	2.284	-4.463	0.000	5.014
CHELPG
AIM
ESP

	x	y	z
x	7.828	-1.426	0.000
y	-1.426	11.788	0.000
z	0.000	0.000	5.279

<r²>	227.442
(<r²>)^1/2	15.081

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

using model chemistry: HF/cc-pVDZ

States and conformations

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