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	hartrees
Energy at 0K	-248.820241
Energy at 298.15K	-248.826899
HF Energy	-247.864280
Nuclear repulsion energy	194.274032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3046	8.11
2	A	3211	3033	14.25
3	A	3197	3020	2.52
4	A	3178	3002	8.38
5	A	3166	2990	0.62
6	A	3105	2933	3.31
7	A	3099	2927	12.96
8	A	2215	2092	0.07
9	A	1740	1643	0.77
10	A	1520	1436	9.26
11	A	1509	1425	6.44
12	A	1481	1399	8.33
13	A	1433	1353	2.62
14	A	1367	1291	1.67
15	A	1340	1266	0.19
16	A	1309	1237	4.66
17	A	1237	1168	0.12
18	A	1147	1084	0.69
19	A	1105	1043	2.98
20	A	1077	1017	0.67
21	A	1019	963	27.64
22	A	963	909	9.59
23	A	949	896	2.17
24	A	908	857	0.55
25	A	774	731	0.45
26	A	562	531	0.40
27	A	455	429	0.50
28	A	375	354	0.80
29	A	292	276	1.22
30	A	266	251	4.35
31	A	209	198	0.94
32	A	136	128	3.61
33	A	73	69	2.30

Atom	x (Å)	y (Å)	z (Å)
H1	3.601	0.249	0.073
H2	3.056	-1.180	-0.790
H3	2.713	-1.014	0.938
C4	2.782	-0.471	-0.005
H5	1.462	0.784	-1.259
C6	1.494	0.215	-0.333
H7	0.401	-0.396	1.357
C8	0.400	0.172	0.432
C9	-0.883	0.879	0.083
N10	-2.873	-0.836	-0.152
C11	-1.993	-0.066	-0.053
H12	-0.773	1.430	-0.855
H13	-1.152	1.604	0.857

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7557	1.7700	1.0926	2.5755	2.1456	3.5075	3.2217	4.5274	6.5674	5.6036	4.6235	5.0039
H2	1.7557		1.7695	1.0926	2.5723	2.1436	3.5031	3.2206	4.5290	5.9725	5.2222	4.6334	5.3073
H3	1.7700	1.7695		1.0904	3.1026	2.1476	2.4293	2.6483	4.1528	5.6937	4.9017	4.6189	4.6691
C4	1.0926	1.0926	1.0904		2.2118	1.4963	2.7443	2.5060	3.9069	5.6688	4.7927	4.1197	4.5309
H5	2.5755	2.5723	3.1026	2.2118		1.0877	3.0600	2.0884	2.7031	4.7581	3.7565	2.3607	3.4616
C6	2.1456	2.1436	2.1476	1.4963	1.0877		2.1032	1.3351	2.5023	4.4949	3.5091	2.6236	3.2163
H7	3.5075	3.5031	2.4293	2.7443	3.0600	2.1032		1.0861	2.2136	3.6319	2.7984	3.0991	2.5815
C8	3.2217	3.2206	2.6483	2.5060	2.0884	1.3351	1.0861		1.5058	3.4735	2.4528	2.1474	2.1543
C9	4.5274	4.5290	4.1528	3.9069	2.7031	2.5023	2.2136	1.5058		2.6374	1.4639	1.0926	1.0944
N10	6.5674	5.9725	5.6937	5.6688	4.7581	4.4949	3.6319	3.4735	2.6374		1.1736	3.1684	3.1515
C11	5.6036	5.2222	4.9017	4.7927	3.7565	3.5091	2.7984	2.4528	1.4639	1.1736		2.0899	2.0793
H12	4.6235	4.6334	4.6189	4.1197	2.3607	2.6236	3.0991	2.1474	1.0926	3.1684	2.0899		1.7617
H13	5.0039	5.3073	4.6691	4.5309	3.4616	3.2163	2.5815	2.1543	1.0944	3.1515	2.0793	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	106.925	H1	C4	H3	108.356
H1	C4	C6	110.981	H2	C4	H3	108.312
H2	C4	C6	110.824	H3	C4	C6	111.287
C4	C6	H5	116.851	C4	C6	C8	124.424
H5	C6	C8	118.725	C6	C8	H7	120.254
C6	C8	C9	123.365	H7	C8	C9	116.381
C8	C9	C11	111.363	C8	C9	H12	110.459
C8	C9	H13	110.903	C9	C11	N10	179.054
C11	C9	H12	108.804	C11	C9	H13	107.857
H12	C9	H13	107.319

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)

using model chemistry: MP2/6-31G(2df,p)

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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All results from a given calculation for C5H7N ((E)-3-Pentenenitrile)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₇N ((E)-3-Pentenenitrile)