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	hartrees
Energy at 0K	-249.367227
Energy at 298.15K	-249.373914
Nuclear repulsion energy	194.717810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3084	4.09
2	A'	3079	3063	7.71
3	A'	3039	3023	24.53
4	A'	2969	2953	17.39
5	A'	2925	2909	17.51
6	A'	2234	2222	17.81
7	A'	1629	1620	26.77
8	A'	1471	1463	3.81
9	A'	1423	1415	10.36
10	A'	1378	1371	2.29
11	A'	1338	1331	12.66
12	A'	1303	1296	0.97
13	A'	1263	1256	2.16
14	A'	1074	1068	1.28
15	A'	1040	1034	6.03
16	A'	961	956	0.84
17	A'	863	859	3.77
18	A'	561	558	0.56
19	A'	496	493	0.03
20	A'	253	252	1.34
21	A'	142	142	3.82
22	A"	3031	3015	25.83
23	A"	2938	2922	11.69
24	A"	1465	1457	5.12
25	A"	1252	1245	0.18
26	A"	1071	1065	1.09
27	A"	976	971	20.36
28	A"	830	825	4.98
29	A"	721	717	0.56
30	A"	487	484	5.00
31	A"	268	267	0.00
32	A"	175	174	0.01
33	A"	123	122	3.74

Atom	x (Å)	y (Å)	z (Å)
N1	-1.424	2.845	0.000
C2	-0.792	1.858	0.000
H3	1.081	0.826	0.000
C4	0.000	0.672	0.000
H5	-1.620	-0.669	0.000
C6	-0.530	-0.571	0.000
H7	-0.093	-2.459	0.874
H8	-0.093	-2.459	-0.874
C9	0.241	-1.867	0.000
H10	2.235	-2.752	0.000
H11	2.141	-1.217	-0.891
H12	2.141	-1.217	0.891
C13	1.777	-1.753	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1719	3.2177	2.5983	3.5193	3.5313	5.5375	5.5375	4.9972	6.6872	5.4777	5.4777	5.6019
C2	1.1719		2.1393	1.4266	2.6587	2.4432	4.4593	4.4593	3.8652	5.5154	4.3424	4.3424	4.4311
H3	3.2177	2.1393		1.0924	3.0876	2.1327	3.5961	3.5961	2.8203	3.7595	2.4680	2.4680	2.6703
C4	2.5983	1.4266	1.0924		2.1028	1.3511	3.2513	3.2513	2.5496	4.0889	2.9910	2.9910	3.0055
H5	3.5193	2.6587	3.0876	2.1028		1.0947	2.5098	2.5098	2.2138	4.3824	3.9043	3.9043	3.5658
C6	3.5313	2.4432	2.1327	1.3511	1.0947		2.1252	2.1252	1.5076	3.5217	2.8889	2.8889	2.5916
H7	5.5375	4.4593	3.5961	3.2513	2.5098	2.1252		1.7474	1.1073	2.5043	3.1062	2.5563	2.1817
H8	5.5375	4.4593	3.5961	3.2513	2.5098	2.1252	1.7474		1.1073	2.5043	2.5563	3.1062	2.1817
C9	4.9972	3.8652	2.8203	2.5496	2.2138	1.5076	1.1073	1.1073		2.1816	2.1965	2.1965	1.5396
H10	6.6872	5.5154	3.7595	4.0889	4.3824	3.5217	2.5043	2.5043	2.1816		1.7773	1.7773	1.0999
H11	5.4777	4.3424	2.4680	2.9910	3.9043	2.8889	3.1062	2.5563	2.1965	1.7773		1.7819	1.1013
H12	5.4777	4.3424	2.4680	2.9910	3.9043	2.8889	2.5563	3.1062	2.1965	1.7773	1.7819		1.1013
C13	5.6019	4.4311	2.6703	3.0055	3.5658	2.5916	2.1817	2.1817	1.5396	1.0999	1.1013	1.1013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.856	C2	C4	H3	115.630
C2	C4	C6	123.163	H3	C4	C6	121.206
C4	C6	H5	118.200	C4	C6	C9	126.134
H5	C6	C9	115.667	C6	C9	H7	107.747
C6	C9	H8	107.747	C6	C9	C13	116.522
H7	C9	H8	104.194	H7	C9	C13	109.946
H8	C9	C13	109.946	C9	C13	H10	110.374
C9	C13	H11	111.467	C9	C13	H12	111.467
H10	C13	H11	107.688	H10	C13	H12	107.688
H11	C13	H12	107.993

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.345
2	C	0.278
3	H	0.110
4	C	-0.165
5	H	0.095
6	C	0.007
7	H	0.112
8	H	0.112
9	C	-0.193
10	H	0.106
11	H	0.115
12	H	0.115
13	C	-0.348

	x	y	z	Total
	2.031	-4.299	0.000	4.754
CHELPG
AIM
ESP

	x	y	z
x	8.382	-1.994	0.000
y	-1.994	13.362	0.000
z	0.000	0.000	5.613

<r²>	229.994
(<r²>)^1/2	15.166

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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