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	hartrees
Energy at 0K	-247.926259
Energy at 298.15K	-247.933434
Nuclear repulsion energy	197.503196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3048	2.80
2	A'	3302	3000	6.09
3	A'	3228	2933	39.40
4	A'	3163	2874	18.31
5	A'	3148	2860	24.01
6	A'	2571	2336	65.09
7	A'	1839	1671	32.96
8	A'	1624	1476	3.11
9	A'	1591	1446	5.94
10	A'	1546	1405	4.51
11	A'	1504	1366	11.58
12	A'	1445	1313	4.71
13	A'	1408	1280	2.68
14	A'	1191	1083	1.42
15	A'	1121	1018	3.20
16	A'	1044	949	2.92
17	A'	942	856	2.28
18	A'	616	560	0.73
19	A'	554	504	0.40
20	A'	278	253	2.18
21	A'	162	147	5.52
22	A"	3224	2929	40.61
23	A"	3166	2876	9.93
24	A"	1618	1470	7.34
25	A"	1399	1271	0.56
26	A"	1213	1102	3.70
27	A"	1103	1003	35.31
28	A"	944	857	10.73
29	A"	803	730	0.04
30	A"	542	492	6.50
31	A"	300	272	0.02
32	A"	191	174	0.03
33	A"	132	120	4.16

Atom	x (Å)	y (Å)	z (Å)
N1	-1.511	2.742	0.000
C2	-0.856	1.823	0.000
H3	1.052	0.871	0.000
C4	0.000	0.667	0.000
H5	-1.562	-0.675	0.000
C6	-0.492	-0.557	0.000
H7	-0.023	-2.411	0.864
H8	-0.023	-2.411	-0.864
C9	0.294	-1.834	0.000
H10	2.272	-2.673	0.000
H11	2.161	-1.164	-0.878
H12	2.161	-1.164	0.878
C13	1.811	-1.694	0.000

	N1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	H12	C13
N1		1.1283	3.1732	2.5666	3.4168	3.4530	5.4329	5.4329	4.9191	6.6057	5.4324	5.4324	5.5416
C2	1.1283		2.1323	1.4383	2.5957	2.4082	4.4013	4.4013	3.8338	5.4774	4.3354	4.3354	4.4136
H3	3.1732	2.1323		1.0714	3.0369	2.1036	3.5604	3.5604	2.8090	3.7482	2.4783	2.4783	2.6746
C4	2.5666	1.4383	1.0714		2.0595	1.3200	3.1978	3.1978	2.5185	4.0399	2.9655	2.9655	2.9754
H5	3.4168	2.5957	3.0369	2.0595		1.0764	2.4764	2.4764	2.1889	4.3242	3.8566	3.8566	3.5237
C6	3.4530	2.4082	2.1036	1.3200	1.0764		2.0986	2.0986	1.4995	3.4813	2.8599	2.8599	2.5682
H7	5.4329	4.4013	3.5604	3.1978	2.4764	2.0986		1.7287	1.0869	2.4668	3.0598	2.5152	2.1507
H8	5.4329	4.4013	3.5604	3.1978	2.4764	2.0986	1.7287		1.0869	2.4668	2.5152	3.0598	2.1507
C9	4.9191	3.8338	2.8090	2.5185	2.1889	1.4995	1.0869	1.0869		2.1486	2.1689	2.1689	1.5229
H10	6.6057	5.4774	3.7482	4.0399	4.3242	3.4813	2.4668	2.4668	2.1486		1.7494	1.7494	1.0826
H11	5.4324	4.3354	2.4783	2.9655	3.8566	2.8599	3.0598	2.5152	2.1689	1.7494		1.7562	1.0836
H12	5.4324	4.3354	2.4783	2.9655	3.8566	2.8599	2.5152	3.0598	2.1689	1.7494	1.7562		1.0836
C13	5.5416	4.4136	2.6746	2.9754	3.5237	2.5682	2.1507	2.1507	1.5229	1.0826	1.0836	1.0836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C4	178.968	C2	C4	H3	115.565
C2	C4	C6	121.573	H3	C4	C6	122.862
C4	C6	H5	118.153	C4	C6	C9	126.451
H5	C6	C9	115.396	C6	C9	H7	107.395
C6	C9	H8	107.395	C6	C9	C13	116.362
H7	C9	H8	105.361	H7	C9	C13	109.866
H8	C9	C13	109.866	C9	C13	H10	109.956
C9	C13	H11	111.517	C9	C13	H12	111.517
H10	C13	H11	107.722	H10	C13	H12	107.722
H11	C13	H12	108.254

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

using model chemistry: HF/6-311+G(3df,2p)

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	-1.179
2	C	0.777
3	H	0.132
4	C	0.337
5	H	0.123
6	C	-0.202
7	H	0.133
8	H	0.133
9	C	-0.192
10	H	0.128
11	H	0.150
12	H	0.150
13	C	-0.490

	x	y	z	Total
	2.400	-4.693	0.000	5.271
CHELPG
AIM
ESP

	x	y	z
x	8.758	-1.566	0.000
y	-1.566	12.665	0.000
z	0.000	0.000	6.773

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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