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	hartrees
Energy at 0K	-246.463961
Energy at 298.15K	-246.471252
Nuclear repulsion energy	197.291207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3055	2.66
2	A'	3333	3008	6.52
3	A'	3267	2949	26.62
4	A'	3205	2892	14.92
5	A'	3193	2882	14.75
6	A'	2581	2330	29.62
7	A'	1854	1673	20.99
8	A'	1678	1514	6.01
9	A'	1638	1478	9.53
10	A'	1578	1424	8.89
11	A'	1522	1374	2.61
12	A'	1483	1339	1.52
13	A'	1445	1304	7.32
14	A'	1206	1088	0.96
15	A'	1122	1012	1.26
16	A'	1059	955	7.88
17	A'	925	835	2.81
18	A'	640	578	0.20
19	A'	579	522	0.01
20	A'	298	269	1.67
21	A'	174	157	3.73
22	A"	3269	2950	30.81
23	A"	3215	2902	6.64
24	A"	1675	1512	9.01
25	A"	1440	1299	0.08
26	A"	1246	1125	1.66
27	A"	1129	1019	50.98
28	A"	1007	909	13.80
29	A"	842	760	1.89
30	A"	598	540	4.29
31	A"	303	274	0.00
32	A"	194	175	0.03
33	A"	126	113	2.86

Atom	x (Å)	y (Å)	z (Å)
N1	-1.449	2.774	0.000
C2	-0.806	1.831	0.000
H3	1.058	0.820	0.000
C4	0.000	0.656	0.000
H5	-1.592	-0.664	0.000
C6	-0.522	-0.559	0.000
H7	-0.052	-2.427	0.870
H8	-0.052	-2.427	-0.870
C9	0.255	-1.852	0.000
H10	2.255	-2.673	0.000
H11	2.122	-1.163	-0.881
H12	2.122	-1.163	0.881
C13	1.785	-1.697	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1408	3.1785	2.5662	3.4408	3.4589	5.4545	5.4545	4.9294	6.5867	5.3869	5.3869	5.5176
C2	1.1408		2.1207	1.4253	2.6164	2.4068	4.4109	4.4109	3.8329	5.4458	4.2790	4.2790	4.3773
H3	3.1785	2.1207		1.0709	3.0373	2.0967	3.5396	3.5396	2.7897	3.6923	2.4160	2.4160	2.6196
C4	2.5662	1.4253	1.0709		2.0677	1.3215	3.2030	3.2030	2.5203	4.0205	2.9298	2.9298	2.9531
H5	3.4408	2.6164	3.0373	2.0677		1.0754	2.4970	2.4970	2.1960	4.3396	3.8490	3.8490	3.5315
C6	3.4589	2.4068	2.0967	1.3215	1.0754		2.1135	2.1135	1.5086	3.4899	2.8509	2.8509	2.5724
H7	5.4545	4.4109	3.5396	3.2030	2.4970	2.1135		1.7394	1.0868	2.4772	3.0636	2.5142	2.1596
H8	5.4545	4.4109	3.5396	3.2030	2.4970	2.1135	1.7394		1.0868	2.4772	2.5142	3.0636	2.1596
C9	4.9294	3.8329	2.7897	2.5203	2.1960	1.5086	1.0868	1.0868		2.1616	2.1758	2.1758	1.5379
H10	6.5867	5.4458	3.6923	4.0205	4.3396	3.4899	2.4772	2.4772	2.1616		1.7537	1.7537	1.0834
H11	5.3869	4.2790	2.4160	2.9298	3.8490	2.8509	3.0636	2.5142	2.1758	1.7537		1.7619	1.0837
H12	5.3869	4.2790	2.4160	2.9298	3.8490	2.8509	2.5142	3.0636	2.1758	1.7537	1.7619		1.0837
C13	5.5176	4.3773	2.6196	2.9531	3.5315	2.5724	2.1596	2.1596	1.5379	1.0834	1.0837	1.0837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.888	C2	C4	H3	115.598
C2	C4	C6	122.331	H3	C4	C6	122.071
C4	C6	H5	118.876	C4	C6	C9	125.756
H5	C6	C9	115.367	C6	C9	H7	107.937
C6	C9	H8	107.937	C6	C9	C13	115.210
H7	C9	H8	106.306	H7	C9	C13	109.534
H8	C9	C13	109.534	C9	C13	H10	109.886
C9	C13	H11	111.004	C9	C13	H12	111.004
H10	C13	H11	108.045	H10	C13	H12	108.045
H11	C13	H12	108.761

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

using model chemistry: HF/3-21G*

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	-0.514	-0.530
2	C	0.290	0.554
3	H	0.282	0.210
4	C	-0.224	-0.442
5	H	0.257	0.129
6	C	-0.136	-0.063
7	H	0.240	0.001
8	H	0.240	0.001
9	C	-0.477	0.173
10	H	0.218	0.060
11	H	0.212	0.061
12	H	0.212	0.061
13	C	-0.599	-0.213

	x	y	z	Total
	2.053	-4.333	0.000	4.795
CHELPG	2.055	-4.266	0.000	4.735
AIM
ESP

	x	y	z
x	6.866	-1.257	0.000
y	-1.257	11.025	0.000
z	0.000	0.000	4.334

<r²>	225.093
(<r²>)^1/2	15.003

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

using model chemistry: HF/3-21G*

States and conformations

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