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	hartrees
Energy at 0K	-249.484176
Energy at 298.15K	-249.490792
Nuclear repulsion energy	193.556493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3050	15.46
2	A	3136	3024	26.82
3	A	3115	3004	5.78
4	A	3087	2977	2.23
5	A	3081	2971	15.93
6	A	3034	2926	6.56
7	A	3030	2921	26.67
8	A	2353	2269	13.68
9	A	1740	1678	1.99
10	A	1494	1441	13.21
11	A	1484	1431	8.68
12	A	1464	1411	10.08
13	A	1421	1370	2.68
14	A	1359	1310	1.74
15	A	1334	1286	0.35
16	A	1304	1257	7.21
17	A	1226	1182	0.12
18	A	1135	1094	0.65
19	A	1073	1034	4.71
20	A	1070	1032	0.89
21	A	996	961	44.12
22	A	956	922	10.21
23	A	936	902	2.91
24	A	900	868	1.38
25	A	770	742	0.64
26	A	566	546	0.96
27	A	449	433	0.39
28	A	374	361	0.56
29	A	292	282	1.29
30	A	264	255	5.66
31	A	206	199	1.31
32	A	136	131	4.08
33	A	71	69	2.28

Atom	x (Å)	y (Å)	z (Å)
H1	3.103	-1.133	-0.828
H2	2.756	-1.043	0.910
H3	3.625	0.273	0.094
C4	2.814	-0.458	-0.013
H5	1.488	0.828	-1.229
C6	1.512	0.223	-0.321
H7	0.402	-0.465	1.331
C8	0.407	0.139	0.425
C9	-0.887	0.855	0.098
N10	-2.914	-0.803	-0.164
C11	-2.022	-0.067	-0.054
H12	-0.784	1.433	-0.828
H13	-1.147	1.567	0.893

	H1	H2	H3	C4	H5	C6	H7	C8	C9	N10	C11	H12	H13
H1		1.7747	1.7610	1.0971	2.5719	2.1512	3.5222	3.2340	4.5528	6.0623	5.2912	4.6572	5.3215
H2	1.7747		1.7753	1.0941	3.1117	2.1594	2.4604	2.6740	4.1869	5.7755	4.9706	4.6558	4.6955
H3	1.7610	1.7753		1.0971	2.5746	2.1537	3.5306	3.2380	4.5492	6.6319	5.6590	4.6512	5.0089
C4	1.0971	1.0941	1.0971		2.2118	1.5013	2.7618	2.5188	3.9286	5.7404	4.8519	4.1454	4.5406
H5	2.5719	3.1117	2.5746	2.2118		1.0915	3.0669	2.0925	2.7200	4.8132	3.8074	2.3846	3.4629
C6	2.1512	2.1594	2.1537	1.5013	1.0915		2.1061	1.3361	2.5159	4.5463	3.5560	2.6442	3.2175
H7	3.5222	2.4604	3.5306	2.7618	3.0669	2.1061		1.0892	2.2191	3.6527	2.8197	3.1094	2.5928
C8	3.2340	2.6740	3.2380	2.5188	2.0925	1.3361	1.0892		1.5142	3.5017	2.4841	2.1588	2.1618
C9	4.5528	4.1869	4.5492	3.9286	2.7200	2.5159	2.2191	1.5142		2.6320	1.4706	1.0958	1.0986
N10	6.0623	5.7755	6.6319	5.7404	4.8132	4.5463	3.6527	3.5017	2.6320		1.1615	3.1585	3.1393
C11	5.2912	4.9706	5.6590	4.8519	3.8074	3.5560	2.8197	2.4841	1.4706	1.1615		2.0931	2.0818
H12	4.6572	4.6558	4.6512	4.1454	2.3846	2.6442	3.1094	2.1588	1.0958	3.1585	2.0931		1.7636
H13	5.3215	4.6955	5.0089	4.5406	3.4629	3.2175	2.5928	2.1618	1.0986	3.1393	2.0818	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.182	H1	C4	H3	106.759
H1	C4	C6	110.812	H2	C4	H3	108.234
H2	C4	C6	111.658	H3	C4	C6	111.011
C4	C6	H5	116.197	C4	C6	C8	125.077
H5	C6	C8	118.725	C6	C8	H7	120.204
C6	C8	C9	123.809	H7	C8	C9	115.986
C8	C9	C11	112.650	C8	C9	H12	110.581
C8	C9	H13	110.657	C9	C11	N10	179.340
C11	C9	H12	108.402	C11	C9	H13	107.362
H12	C9	H13	106.966

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

using model chemistry: B3LYP/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	H	0.164	0.096
2	H	0.154	0.084
3	H	0.160	0.083
4	C	-0.732	-0.239
5	H	0.123	0.126
6	C	0.161	-0.069
7	H	0.135	0.165
8	C	-0.062	-0.219
9	C	-0.134	-0.125
10	N	-0.498	-0.491
11	C	0.154	0.381
12	H	0.180	0.100
13	H	0.195	0.107

	x	y	z	Total
	3.792	2.340	0.297	4.466
CHELPG
AIM
ESP	3.778	2.355	0.304	4.462

	x	y	z
x	12.988	0.654	-0.783
y	0.654	7.918	-0.153
z	-0.783	-0.153	7.508

<r²>	237.367
(<r²>)^1/2	15.407

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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