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	hartrees
Energy at 0K	-249.184863
Energy at 298.15K
HF Energy	-248.910319
Nuclear repulsion energy	193.827855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3036	15.39
2	A	3178	3015	26.03
3	A	3159	2997	5.38
4	A	3131	2971	18.76
5	A	3127	2967	2.92
6	A	3075	2918	7.74
7	A	3073	2915	22.81
8	A	2307	2188	1.93
9	A	1763	1673	1.31
10	A	1542	1462	9.10
11	A	1529	1451	6.80
12	A	1509	1432	8.08
13	A	1463	1388	2.17
14	A	1390	1318	1.58
15	A	1359	1289	0.11
16	A	1334	1266	7.17
17	A	1253	1188	0.11
18	A	1160	1101	0.78
19	A	1098	1041	2.61
20	A	1094	1038	0.23
21	A	1014	962	30.77
22	A	978	928	9.34
23	A	949	900	3.63
24	A	916	869	0.90
25	A	774	734	0.63
26	A	569	540	0.57
27	A	455	432	0.48
28	A	377	357	0.75
29	A	294	279	1.04
30	A	267	253	4.68
31	A	208	198	0.99
32	A	137	130	3.68
33	A	74	70	2.15

Atom	x (Å)	y (Å)	z (Å)
H1	3.615	0.264	0.091
H2	3.086	-1.152	-0.813
H3	2.737	-1.034	0.921
C4	2.803	-0.464	-0.009
H5	1.487	0.810	-1.242
C6	1.506	0.220	-0.325
H7	0.396	-0.436	1.341
C8	0.403	0.152	0.426
C9	-0.885	0.867	0.092
N10	-2.898	-0.817	-0.159
C11	-2.013	-0.067	-0.054
H12	-0.779	1.431	-0.839
H13	-1.146	1.584	0.879

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7609	1.7733	1.0951	2.5699	2.1507	3.5240	3.2313	4.5402	6.6071	5.6404	4.6414	5.0035
H2	1.7609		1.7729	1.0950	2.5668	2.1490	3.5199	3.2299	4.5454	6.0291	5.2689	4.6493	5.3159
H3	1.7733	1.7729		1.0927	3.1046	2.1543	2.4520	2.6637	4.1728	5.7412	4.9445	4.6408	4.6829
C4	1.0951	1.0950	1.0927		2.2081	1.5008	2.7604	2.5157	3.9221	5.7142	4.8334	4.1374	4.5367
H5	2.5699	2.5668	3.1046	2.2081		1.0900	3.0686	2.0949	2.7218	4.8008	3.7993	2.3845	3.4687
C6	2.1507	2.1490	2.1543	1.5008	1.0900		2.1072	1.3357	2.5112	4.5272	3.5413	2.6368	3.2159
H7	3.5240	3.5199	2.4520	2.7604	3.0686	2.1072		1.0881	2.2132	3.6391	2.8082	3.1021	2.5832
C8	3.2313	3.2299	2.6637	2.5157	2.0949	1.3357	1.0881		1.5104	3.4899	2.4736	2.1531	2.1579
C9	4.5402	4.5454	4.1728	3.9221	2.7218	2.5112	2.2132	1.5104		2.6365	1.4720	1.0939	1.0962
N10	6.6071	6.0291	5.7412	5.7142	4.8008	4.5272	3.6391	3.4899	2.6365		1.1645	3.1631	3.1477
C11	5.6404	5.2689	4.9445	4.8334	3.7993	3.5413	2.8082	2.4736	1.4720	1.1645		2.0938	2.0846
H12	4.6414	4.6493	4.6408	4.1374	2.3845	2.6368	3.1021	2.1531	1.0939	3.1631	2.0938		1.7632
H13	5.0035	5.3159	4.6829	4.5367	3.4687	3.2159	2.5832	2.1579	1.0962	3.1477	2.0846	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	107.035	H1	C4	H3	108.302
H1	C4	C6	110.925	H2	C4	H3	108.270
H2	C4	C6	110.791	H3	C4	C6	111.363
C4	C6	H5	116.017	C4	C6	C8	124.873
H5	C6	C8	119.110	C6	C8	H7	120.424
C6	C8	C9	123.732	H7	C8	C9	115.843
C8	C9	C11	112.068	C8	C9	H12	110.508
C8	C9	H13	110.755	C9	C11	N10	179.146
C11	C9	H12	108.475	C11	C9	H13	107.622
H12	C9	H13	107.237

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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