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	hartrees
Energy at 0K	-247.938303
Energy at 298.15K	-247.945471
HF Energy	-247.938303
Nuclear repulsion energy	197.516487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3044	2.83
2	A'	3307	2997	6.50
3	A'	3232	2929	39.40
4	A'	3168	2871	19.51
5	A'	3153	2858	24.51
6	A'	2574	2333	60.66
7	A'	1843	1670	32.98
8	A'	1624	1472	3.14
9	A'	1591	1442	5.59
10	A'	1547	1402	4.57
11	A'	1505	1364	11.06
12	A'	1445	1310	4.57
13	A'	1410	1278	2.59
14	A'	1193	1081	1.31
15	A'	1121	1016	3.20
16	A'	1045	947	2.91
17	A'	943	854	2.29
18	A'	617	560	0.66
19	A'	555	503	0.36
20	A'	279	252	2.06
21	A'	162	147	5.37
22	A"	3229	2927	41.62
23	A"	3171	2874	10.64
24	A"	1617	1466	7.40
25	A"	1401	1270	0.61
26	A"	1215	1101	3.49
27	A"	1104	1000	35.85
28	A"	944	856	10.83
29	A"	805	729	0.03
30	A"	543	492	6.36
31	A"	299	271	0.01
32	A"	192	174	0.03
33	A"	132	120	4.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.495	2.745	0.000
C2	-0.853	1.823	0.000
H3	1.052	0.867	0.000
C4	0.000	0.672	0.000
H5	-1.565	-0.656	0.000
C6	-0.495	-0.551	0.000
H7	-0.035	-2.406	0.863
H8	-0.035	-2.406	-0.863
C9	0.287	-1.829	0.000
H10	2.256	-2.692	0.000
H11	2.162	-1.183	-0.878
H12	2.162	-1.183	0.878
C13	1.805	-1.708	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1234	3.1647	2.5564	3.4017	3.4441	5.4228	5.4228	4.9092	6.6055	5.4387	5.4387	5.5429
C2	1.1234		2.1315	1.4332	2.5793	2.4007	4.3929	4.3929	3.8263	5.4821	4.3476	4.3476	4.4201
H3	3.1647	2.1315		1.0696	3.0273	2.0978	3.5544	3.5544	2.8020	3.7567	2.4910	2.4910	2.6826
C4	2.5564	1.4332	1.0696		2.0521	1.3186	3.1962	3.1962	2.5172	4.0500	2.9809	2.9809	2.9869
H5	3.4017	2.5793	3.0273	2.0521		1.0751	2.4792	2.4792	2.1926	4.3297	3.8653	3.8653	3.5307
C6	3.4441	2.4007	2.0978	1.3186	1.0751		2.0970	2.0970	1.4989	3.4863	2.8691	2.8691	2.5751
H7	5.4228	4.3929	3.5544	3.1962	2.4792	2.0970		1.7259	1.0868	2.4652	3.0583	2.5147	2.1491
H8	5.4228	4.3929	3.5544	3.1962	2.4792	2.0970	1.7259		1.0868	2.4652	2.5147	3.0583	2.1491
C9	4.9092	3.8263	2.8020	2.5172	2.1926	1.4989	1.0868	1.0868		2.1496	2.1686	2.1686	1.5228
H10	6.6055	5.4821	3.7567	4.0500	4.3297	3.4863	2.4652	2.4652	2.1496		1.7478	1.7478	1.0822
H11	5.4387	4.3476	2.4910	2.9809	3.8653	2.8691	3.0583	2.5147	2.1686	1.7478		1.7553	1.0831
H12	5.4387	4.3476	2.4910	2.9809	3.8653	2.8691	2.5147	3.0583	2.1686	1.7478	1.7553		1.0831
C13	5.5429	4.4201	2.6826	2.9869	3.5307	2.5751	2.1491	2.1491	1.5228	1.0822	1.0831	1.0831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.332	C2	C4	H3	116.025
C2	C4	C6	121.422	H3	C4	C6	122.553
C4	C6	H5	117.670	C4	C6	C9	126.488
H5	C6	C9	115.842	C6	C9	H7	107.315
C6	C9	H8	107.315	C6	C9	C13	116.903
H7	C9	H8	105.126	H7	C9	C13	109.756
H8	C9	C13	109.756	C9	C13	H10	110.065
C9	C13	H11	111.535	C9	C13	H12	111.535
H10	C13	H11	107.647	H10	C13	H12	107.647
H11	C13	H12	108.249

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

using model chemistry: HF/Def2TZVPP

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	-0.136
2	C	-0.133
3	H	0.083
4	C	0.038
5	H	0.084
6	C	-0.060
7	H	0.053
8	H	0.053
9	C	0.018
10	H	0.073
11	H	0.061
12	H	0.061
13	C	-0.195

	x	y	z	Total
	2.375	-4.666	0.000	5.235
CHELPG
AIM
ESP

	x	y	z
x	8.504	-1.546	0.000
y	-1.546	12.473	0.000
z	0.000	0.000	6.390

<r²>	225.975
(<r²>)^1/2	15.032

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

using model chemistry: HF/Def2TZVPP

States and conformations

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