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	hartrees
Energy at 0K	-42.268079
Energy at 298.15K	-42.274888
Nuclear repulsion energy	102.711142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3086	6.14
2	A'	3125	3045	14.81
3	A'	3082	3004	46.62
4	A'	2992	2916	24.73
5	A'	2971	2895	30.46
6	A'	2212	2155	33.75
7	A'	1664	1622	22.47
8	A'	1530	1491	8.93
9	A'	1499	1460	14.95
10	A'	1438	1401	8.05
11	A'	1386	1351	5.78
12	A'	1338	1304	1.69
13	A'	1305	1271	4.33
14	A'	1111	1083	1.85
15	A'	1069	1042	2.38
16	A'	976	951	4.79
17	A'	886	864	5.38
18	A'	566	552	0.08
19	A'	500	487	0.35
20	A'	256	250	0.92
21	A'	147	143	3.29
22	A"	3077	2999	49.98
23	A"	3000	2924	17.25
24	A"	1528	1489	10.63
25	A"	1288	1255	0.48
26	A"	1118	1089	1.75
27	A"	1006	980	42.50
28	A"	868	845	7.40
29	A"	753	734	1.86
30	A"	475	463	2.24
31	A"	274	267	0.08
32	A"	174	170	0.08
33	A"	122	118	3.40

Atom	x (Å)	y (Å)	z (Å)
N1	-1.342	3.010	0.000
C2	-0.746	1.984	0.000
H3	1.083	0.847	0.000
C4	0.000	0.745	0.000
H5	-1.696	-0.515	0.000
C6	-0.605	-0.475	0.000
H7	-0.245	-2.388	0.875
H8	-0.245	-2.388	-0.875
C9	0.110	-1.817	0.000
H10	2.067	-2.784	0.000
H11	2.042	-1.252	-0.889
H12	2.042	-1.252	0.889
C13	1.656	-1.767	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1869	3.2497	2.6327	3.5433	3.5621	5.5774	5.5774	5.0409	6.7229	5.5142	5.5142	5.6401
C2	1.1869		2.1536	1.4459	2.6736	2.4626	4.4863	4.4863	3.8960	5.5360	4.3626	4.3626	4.4541
H3	3.2497	2.1536		1.0876	3.0949	2.1435	3.6038	3.6038	2.8358	3.7617	2.4725	2.4725	2.6758
C4	2.6327	1.4459	1.0876		2.1133	1.3617	3.2619	3.2619	2.5646	4.0902	2.9914	2.9914	3.0090
H5	3.5433	2.6736	3.0949	2.1133		1.0922	2.5257	2.5257	2.2264	4.3947	3.9129	3.9129	3.5785
C6	3.5621	2.4626	2.1435	1.3617	1.0922		2.1341	2.1341	1.5207	3.5319	2.8986	2.8986	2.6043
H7	5.5774	4.4863	3.6038	3.2619	2.5257	2.1341		1.7500	1.1030	2.5035	3.1038	2.5536	2.1824
H8	5.5774	4.4863	3.6038	3.2619	2.5257	2.1341	1.7500		1.1030	2.5035	2.5536	3.1038	2.1824
C9	5.0409	3.8960	2.8358	2.5646	2.2264	1.5207	1.1030	1.1030		2.1834	2.2013	2.2013	1.5471
H10	6.7229	5.5360	3.7617	4.0902	4.3947	3.5319	2.5035	2.5035	2.1834		1.7721	1.7721	1.0970
H11	5.5142	4.3626	2.4725	2.9914	3.9129	2.8986	3.1038	2.5536	2.2013	1.7721		1.7788	1.0982
H12	5.5142	4.3626	2.4725	2.9914	3.9129	2.8986	2.5536	3.1038	2.2013	1.7721	1.7788		1.0982
C13	5.6401	4.4541	2.6758	3.0090	3.5785	2.6043	2.1824	2.1824	1.5471	1.0970	1.0982	1.0982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.071	C2	C4	H3	115.709
C2	C4	C6	122.566	H3	C4	C6	121.725
C4	C6	H5	118.498	C4	C6	C9	125.593
H5	C6	C9	115.909	C6	C9	H7	107.797
C6	C9	H8	107.797	C6	C9	C13	116.180
H7	C9	H8	104.983	H7	C9	C13	109.739
H8	C9	C13	109.739	C9	C13	H10	110.169
C9	C13	H11	111.511	C9	C13	H12	111.511
H10	C13	H11	107.661	H10	C13	H12	107.661
H11	C13	H12	108.165

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

using model chemistry: B3LYP/CEP-121G

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	0.245
2	C	-0.557
3	H	0.194
4	C	0.025
5	H	0.175
6	C	-0.065
7	H	0.162
8	H	0.162
9	C	-0.326
10	H	0.157
11	H	0.157
12	H	0.157
13	C	-0.485

	x	y	z	Total
	1.906	-4.697	0.000	5.068
CHELPG
AIM
ESP

	x	y	z
x	8.285	-1.519	0.000
y	-1.519	13.719	0.000
z	0.000	0.000	5.831

<r²>	182.478
(<r²>)^1/2	13.508

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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