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	hartrees
Energy at 0K	-249.338171
Energy at 298.15K	-249.344944
Nuclear repulsion energy	196.793859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3068	2.52
2	A'	3208	3045	6.85
3	A'	3170	3010	21.72
4	A'	3083	2926	16.65
5	A'	3057	2902	14.56
6	A'	2382	2261	28.25
7	A'	1741	1653	26.94
8	A'	1530	1452	5.85
9	A'	1493	1418	10.94
10	A'	1440	1367	7.84
11	A'	1400	1329	8.28
12	A'	1360	1292	0.11
13	A'	1329	1262	2.61
14	A'	1128	1071	4.05
15	A'	1088	1032	3.65
16	A'	1000	949	1.93
17	A'	919	872	4.11
18	A'	579	550	0.64
19	A'	514	488	0.05
20	A'	263	249	1.48
21	A'	149	142	4.30
22	A"	3159	2998	24.38
23	A"	3084	2928	8.97
24	A"	1520	1443	9.11
25	A"	1302	1236	0.15
26	A"	1113	1056	1.27
27	A"	1009	958	29.30
28	A"	857	814	8.84
29	A"	742	704	0.48
30	A"	498	472	6.75
31	A"	253	240	0.01
32	A"	169	160	0.17
33	A"	126	119	3.56

Atom	x (Å)	y (Å)	z (Å)
N1	-1.467	2.782	0.000
C2	-0.816	1.821	0.000
H3	1.072	0.821	0.000
C4	0.000	0.654	0.000
H5	-1.598	-0.688	0.000
C6	-0.516	-0.580	0.000
H7	-0.041	-2.439	0.869
H8	-0.041	-2.439	-0.869
C9	0.274	-1.847	0.000
H10	2.275	-2.656	0.000
H11	2.124	-1.137	-0.884
H12	2.124	-1.137	0.884
C13	1.784	-1.682	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1604	3.2080	2.5845	3.4726	3.4943	5.4819	5.4819	4.9454	6.6018	5.3889	5.3889	5.5223
C2	1.1604		2.1367	1.4242	2.6281	2.4203	4.4168	4.4168	3.8266	5.4414	4.2640	4.2640	4.3628
H3	3.2080	2.1367		1.0848	3.0667	2.1180	3.5526	3.5526	2.7845	3.6799	2.3926	2.3926	2.6024
C4	2.5845	1.4242	1.0848		2.0868	1.3382	3.2134	3.2134	2.5159	4.0173	2.9162	2.9162	2.9394
H5	3.4726	2.6281	3.0667	2.0868		1.0869	2.4994	2.4994	2.2015	4.3448	3.8520	3.8520	3.5248
C6	3.4943	2.4203	2.1180	1.3382	1.0869		2.1063	2.1063	1.4927	3.4791	2.8398	2.8398	2.5504
H7	5.4819	4.4168	3.5526	3.2134	2.4994	2.1063		1.7376	1.0976	2.4831	3.0749	2.5261	2.1579
H8	5.4819	4.4168	3.5526	3.2134	2.4994	2.1063	1.7376		1.0976	2.4831	2.5261	3.0749	2.1579
C9	4.9454	3.8266	2.7845	2.5159	2.2015	1.4927	1.0976	1.0976		2.1591	2.1700	2.1700	1.5188
H10	6.6018	5.4414	3.6799	4.0173	4.3448	3.4791	2.4831	2.4831	2.1591		1.7644	1.7644	1.0914
H11	5.3889	4.2640	2.3926	2.9162	3.8520	2.8398	3.0749	2.5261	2.1700	1.7644		1.7689	1.0931
H12	5.3889	4.2640	2.3926	2.9162	3.8520	2.8398	2.5261	3.0749	2.1700	1.7644	1.7689		1.0931
C13	5.5223	4.3628	2.6024	2.9394	3.5248	2.5504	2.1579	2.1579	1.5188	1.0914	1.0931	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	179.129	C2	C4	H3	116.127
C2	C4	C6	122.333	H3	C4	C6	121.540
C4	C6	H5	118.378	C4	C6	C9	125.339
H5	C6	C9	116.283	C6	C9	H7	107.830
C6	C9	H8	107.830	C6	C9	C13	115.742
H7	C9	H8	104.659	H7	C9	C13	110.084
H8	C9	C13	110.084	C9	C13	H10	110.549
C9	C13	H11	111.320	C9	C13	H12	111.320
H10	C13	H11	107.739	H10	C13	H12	107.739
H11	C13	H12	108.019

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

using model chemistry: B1B95/6-31G*

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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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
1	N	-0.466
2	C	0.295
3	H	0.202
4	C	-0.176
5	H	0.187
6	C	-0.089
7	H	0.188
8	H	0.188
9	C	-0.353
10	H	0.179
11	H	0.176
12	H	0.176
13	C	-0.508

	x	y	z	Total
	2.114	-4.332	0.000	4.820
CHELPG
AIM
ESP

	x	y	z
x	7.762	-1.828	0.000
y	-1.828	12.314	0.000
z	0.000	0.000	5.030

<r²>	224.648
(<r²>)^1/2	14.988

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

using model chemistry: B1B95/6-31G*

States and conformations

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