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	hartrees
Energy at 0K	-249.360466
Energy at 298.15K	-249.367152
Nuclear repulsion energy	193.944939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3101	3.43
2	A'	3073	3077	8.09
3	A'	3030	3035	25.12
4	A'	2959	2964	18.46
5	A'	2919	2924	19.39
6	A'	2228	2231	16.64
7	A'	1632	1635	25.27
8	A'	1441	1444	3.45
9	A'	1394	1396	12.19
10	A'	1366	1368	2.43
11	A'	1328	1330	12.14
12	A'	1287	1289	0.78
13	A'	1247	1249	1.40
14	A'	1075	1077	2.53
15	A'	1041	1042	6.75
16	A'	962	963	1.08
17	A'	869	870	4.97
18	A'	561	561	0.32
19	A'	492	493	0.03
20	A'	253	253	0.94
21	A'	143	143	2.94
22	A"	3024	3029	26.79
23	A"	2933	2937	12.73
24	A"	1434	1436	5.38
25	A"	1242	1244	0.15
26	A"	1059	1061	1.07
27	A"	963	965	22.26
28	A"	820	822	6.28
29	A"	715	716	0.83
30	A"	473	474	3.33
31	A"	278	278	0.02
32	A"	176	176	0.16
33	A"	124	124	3.16

Atom	x (Å)	y (Å)	z (Å)
N1	-1.456	2.844	0.000
C2	-0.809	1.859	0.000
H3	1.088	0.839	0.000
C4	0.000	0.674	0.000
H5	-1.623	-0.681	0.000
C6	-0.525	-0.578	0.000
H7	-0.077	-2.467	0.879
H8	-0.077	-2.467	-0.879
C9	0.258	-1.869	0.000
H10	2.261	-2.751	0.000
H11	2.158	-1.206	-0.897
H12	2.158	-1.206	0.897
C13	1.792	-1.747	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1781	3.2388	2.6128	3.5287	3.5464	5.5572	5.5572	5.0150	6.7164	5.5016	5.5016	5.6233
C2	1.1781		2.1540	1.4348	2.6669	2.4536	4.4749	4.4749	3.8779	5.5383	4.3595	4.3595	4.4461
H3	3.2388	2.1540		1.1003	3.1075	2.1466	3.6139	3.6139	2.8320	3.7761	2.4762	2.4762	2.6797
C4	2.6128	1.4348	1.1003		2.1140	1.3577	3.2630	3.2630	2.5563	4.1037	2.9997	2.9997	3.0121
H5	3.5287	2.6669	3.1075	2.1140		1.1028	2.5205	2.5205	2.2250	4.4007	3.9213	3.9213	3.5773
C6	3.5464	2.4536	2.1466	1.3577	1.1028		2.1313	2.1313	1.5100	3.5326	2.8978	2.8978	2.5949
H7	5.5572	4.4749	3.6139	3.2630	2.5205	2.1313		1.7582	1.1150	2.5139	3.1211	2.5667	2.1877
H8	5.5572	4.4749	3.6139	3.2630	2.5205	2.1313	1.7582		1.1150	2.5139	2.5667	3.1211	2.1877
C9	5.0150	3.8779	2.8320	2.5563	2.2250	1.5100	1.1150	1.1150		2.1879	2.2030	2.2030	1.5385
H10	6.7164	5.5383	3.7761	4.1037	4.4007	3.5326	2.5139	2.5139	2.1879		1.7887	1.7887	1.1078
H11	5.5016	4.3595	2.4762	2.9997	3.9213	2.8978	3.1211	2.5667	2.2030	1.7887		1.7933	1.1093
H12	5.5016	4.3595	2.4762	2.9997	3.9213	2.8978	2.5667	3.1211	2.2030	1.7887	1.7933		1.1093
C13	5.6233	4.4461	2.6797	3.0121	3.5773	2.5949	2.1877	2.1877	1.5385	1.1078	1.1093	1.1093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.942	C2	C4	H3	115.727
C2	C4	C6	122.934	H3	C4	C6	121.338
C4	C6	H5	118.079	C4	C6	C9	126.026
H5	C6	C9	115.895	C6	C9	H7	107.615
C6	C9	H8	107.615	C6	C9	C13	116.682
H7	C9	H8	104.075	H7	C9	C13	110.038
H8	C9	C13	110.038	C9	C13	H10	110.478
C9	C13	H11	111.585	C9	C13	H12	111.585
H10	C13	H11	107.569	H10	C13	H12	107.569
H11	C13	H12	107.870

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

using model chemistry: BLYP/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
1	N	-0.083
2	C	-0.093
3	H	0.002
4	C	0.033
5	H	-0.017
6	C	0.025
7	H	0.025
8	H	0.025
9	C	0.014
10	H	0.010
11	H	0.023
12	H	0.023
13	C	0.013

	x	y	z	Total
	1.994	-4.154	0.000	4.608
CHELPG
AIM
ESP

	x	y	z
x	8.588	-1.977	0.000
y	-1.977	13.460	0.000
z	0.000	0.000	5.536

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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