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	hartrees
Energy at 0K	-247.760042
Energy at 298.15K	-247.767228
Nuclear repulsion energy	195.954063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3079	6.77
2	A'	3366	3029	15.62
3	A'	3290	2960	57.10
4	A'	3206	2885	18.51
5	A'	3197	2877	51.91
6	A'	2508	2257	70.29
7	A'	1847	1662	23.28
8	A'	1656	1491	6.66
9	A'	1633	1470	12.28
10	A'	1574	1417	8.47
11	A'	1530	1376	4.40
12	A'	1463	1317	3.91
13	A'	1438	1294	6.51
14	A'	1215	1093	1.05
15	A'	1159	1043	1.46
16	A'	1062	956	9.69
17	A'	955	859	4.19
18	A'	623	561	0.33
19	A'	563	506	0.04
20	A'	285	256	1.63
21	A'	166	150	4.23
22	A"	3289	2960	65.73
23	A"	3234	2910	17.86
24	A"	1653	1488	10.90
25	A"	1412	1270	0.49
26	A"	1241	1117	3.24
27	A"	1118	1006	48.10
28	A"	979	881	11.93
29	A"	833	749	1.25
30	A"	546	491	4.46
31	A"	294	264	0.04
32	A"	191	172	0.01
33	A"	129	116	3.25

Atom	x (Å)	y (Å)	z (Å)
N1	-1.473	2.801	0.000
C2	-0.827	1.844	0.000
H3	1.056	0.846	0.000
C4	0.000	0.666	0.000
H5	-1.583	-0.680	0.000
C6	-0.513	-0.569	0.000
H7	-0.043	-2.436	0.866
H8	-0.043	-2.436	-0.866
C9	0.270	-1.859	0.000
H10	2.260	-2.700	0.000
H11	2.148	-1.190	-0.879
H12	2.148	-1.190	0.879
C13	1.798	-1.720	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1544	3.1967	2.5937	3.4832	3.5043	5.4977	5.4977	4.9757	6.6478	5.4599	5.4599	5.5800
C2	1.1544		2.1313	1.4394	2.6355	2.4337	4.4371	4.4371	3.8626	5.4933	4.3392	4.3392	4.4263
H3	3.1967	2.1313		1.0709	3.0484	2.1122	3.5677	3.5677	2.8165	3.7442	2.4714	2.4714	2.6704
C4	2.5937	1.4394	1.0709		2.0784	1.3374	3.2214	3.2214	2.5398	4.0542	2.9717	2.9717	2.9874
H5	3.4832	2.6355	3.0484	2.0784		1.0763	2.4910	2.4910	2.1966	4.3412	3.8670	3.8670	3.5373
C6	3.5043	2.4337	2.1122	1.3374	1.0763		2.1112	2.1112	1.5092	3.4966	2.8700	2.8700	2.5813
H7	5.4977	4.4371	3.5677	3.2214	2.4910	2.1112		1.7319	1.0868	2.4744	3.0658	2.5209	2.1571
H8	5.4977	4.4371	3.5677	3.2214	2.4910	2.1112	1.7319		1.0868	2.4744	2.5209	3.0658	2.1571
C9	4.9757	3.8626	2.8165	2.5398	2.1966	1.5092	1.0868	1.0868		2.1597	2.1786	2.1786	1.5340
H10	6.6478	5.4933	3.7442	4.0542	4.3412	3.4966	2.4744	2.4744	2.1597		1.7507	1.7507	1.0835
H11	5.4599	4.3392	2.4714	2.9717	3.8670	2.8700	3.0658	2.5209	2.1786	1.7507		1.7576	1.0842
H12	5.4599	4.3392	2.4714	2.9717	3.8670	2.8700	2.5209	3.0658	2.1786	1.7507	1.7576		1.0842
C13	5.5800	4.4263	2.6704	2.9874	3.5373	2.5813	2.1571	2.1571	1.5340	1.0835	1.0842	1.0842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.954	C2	C4	H3	115.428
C2	C4	C6	122.387	H3	C4	C6	122.184
C4	C6	H5	118.480	C4	C6	C9	126.205
H5	C6	C9	115.316	C6	C9	H7	107.719
C6	C9	H8	107.719	C6	C9	C13	116.033
H7	C9	H8	105.646	H7	C9	C13	109.603
H8	C9	C13	109.603	C9	C13	H10	110.007
C9	C13	H11	111.468	C9	C13	H12	111.468
H10	C13	H11	107.727	H10	C13	H12	107.727
H11	C13	H12	108.293

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

using model chemistry: HF/LANL2DZ

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	-0.086
2	C	-0.119
3	H	0.238
4	C	-0.223
5	H	0.209
6	C	-0.068
7	H	0.188
8	H	0.188
9	C	-0.306
10	H	0.189
11	H	0.178
12	H	0.178
13	C	-0.567

	x	y	z	Total
	2.239	-4.773	0.000	5.272
CHELPG
AIM
ESP

	x	y	z
x	7.314	-1.353	0.000
y	-1.353	11.902	0.000
z	0.000	0.000	5.008

<r²>	229.321
(<r²>)^1/2	15.143

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

using model chemistry: HF/LANL2DZ

States and conformations

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