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	hartrees
Energy at 0K	-248.691334
Energy at 298.15K	-248.698139
HF Energy	-247.856143
Nuclear repulsion energy	194.751514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3095	1.70
2	A'	3202	3050	6.39
3	A'	3188	3037	18.78
4	A'	3087	2940	14.90
5	A'	3071	2925	16.37
6	A'	2180	2076	0.43
7	A'	1705	1624	7.20
8	A'	1507	1435	3.78
9	A'	1462	1393	7.67
10	A'	1419	1351	4.79
11	A'	1377	1312	7.68
12	A'	1325	1262	0.21
13	A'	1288	1227	1.27
14	A'	1131	1077	3.21
15	A'	1074	1023	3.73
16	A'	987	940	1.47
17	A'	920	876	3.99
18	A'	572	545	0.43
19	A'	493	470	0.01
20	A'	259	247	0.88
21	A'	147	140	3.52
22	A"	3184	3033	20.03
23	A"	3115	2967	8.28
24	A"	1498	1427	7.27
25	A"	1291	1229	0.18
26	A"	1102	1050	1.57
27	A"	1001	953	31.30
28	A"	837	797	5.23
29	A"	734	699	0.47
30	A"	463	441	3.54
31	A"	297	283	0.00
32	A"	180	171	0.08
33	A"	121	115	3.20

Atom	x (Å)	y (Å)	z (Å)
N1	-1.555	2.778	0.000
C2	-0.856	1.818	0.000
H3	1.077	0.850	0.000
C4	0.000	0.660	0.000
H5	-1.595	-0.716	0.000
C6	-0.504	-0.597	0.000
H7	0.012	-2.460	0.879
H8	0.012	-2.460	-0.879
C9	0.315	-1.859	0.000
H10	2.346	-2.632	0.000
H11	2.159	-1.102	-0.893
H12	2.159	-1.102	0.893
C13	1.830	-1.659	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1879	3.2634	2.6278	3.4943	3.5357	5.5381	5.5381	5.0008	6.6704	5.4455	5.4455	5.5814
C2	1.1879		2.1622	1.4400	2.6395	2.4410	4.4529	4.4529	3.8595	5.4826	4.2915	4.2915	4.3939
H3	3.2634	2.1622		1.0938	3.0974	2.1431	3.5861	3.5861	2.8141	3.7058	2.4038	2.4038	2.6193
C4	2.6278	1.4400	1.0938		2.1068	1.3545	3.2416	3.2416	2.5392	4.0428	2.9267	2.9267	2.9544
H5	3.4943	2.6395	3.0974	2.1068		1.0983	2.5298	2.5298	2.2269	4.3829	3.8786	3.8786	3.5531
C6	3.5357	2.4410	2.1431	1.3545	1.0983		2.1233	2.1233	1.5045	3.5017	2.8535	2.8535	2.5639
H7	5.5381	4.4529	3.5861	3.2416	2.5298	2.1233		1.7578	1.1068	2.4998	3.0970	2.5401	2.1720
H8	5.5381	4.4529	3.5861	3.2416	2.5298	2.1233	1.7578		1.1068	2.4998	2.5401	3.0970	2.1720
C9	5.0008	3.8595	2.8141	2.5392	2.2269	1.5045	1.1068	1.1068		2.1729	2.1840	2.1840	1.5279
H10	6.6704	5.4826	3.7058	4.0428	4.3829	3.5017	2.4998	2.4998	2.1729		1.7813	1.7813	1.1014
H11	5.4455	4.2915	2.4038	2.9267	3.8786	2.8535	3.0970	2.5401	2.1840	1.7813		1.7862	1.1027
H12	5.4455	4.2915	2.4038	2.9267	3.8786	2.8535	2.5401	3.0970	2.1840	1.7813	1.7862		1.1027
C13	5.5814	4.3939	2.6193	2.9544	3.5531	2.5639	2.1720	2.1720	1.5279	1.1014	1.1027	1.1027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.594	C2	C4	H3	116.493
C2	C4	C6	121.704	H3	C4	C6	121.802
C4	C6	H5	118.014	C4	C6	C9	125.196
H5	C6	C9	116.790	C6	C9	H7	107.830
C6	C9	H8	107.830	C6	C9	C13	115.450
H7	C9	H8	105.137	H7	C9	C13	110.030
H8	C9	C13	110.030	C9	C13	H10	110.420
C9	C13	H11	111.222	C9	C13	H12	111.222
H10	C13	H11	107.833	H10	C13	H12	107.833
H11	C13	H12	108.173

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

using model chemistry: MP2/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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All results from a given calculation for C5H7N ((E)-2-Pentenenitrile)

using model chemistry: MP2/cc-pVDZ

States and conformations

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