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	hartrees
Energy at 0K	-249.556485
Energy at 298.15K	-249.563336
HF Energy	-249.556485
Nuclear repulsion energy	198.805980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3071	2.83
2	A	3146	3037	9.47
3	A	3109	3001	24.39
4	A	3103	2996	27.16
5	A	3079	2972	0.94
6	A	3036	2931	28.15
7	A	3016	2911	12.65
8	A	2335	2254	20.95
9	A	1682	1623	17.89
10	A	1510	1457	8.18
11	A	1503	1451	7.43
12	A	1488	1436	6.01
13	A	1432	1383	1.02
14	A	1415	1366	0.97
15	A	1349	1302	2.40
16	A	1298	1253	0.19
17	A	1264	1220	0.72
18	A	1147	1108	0.52
19	A	1095	1057	3.68
20	A	1022	987	5.27
21	A	1005	970	0.71
22	A	965	931	3.90
23	A	864	834	3.49
24	A	811	783	8.12
25	A	767	740	36.15
26	A	677	654	1.30
27	A	574	554	1.27
28	A	400	386	0.27
29	A	367	354	0.03
30	A	245	236	0.76
31	A	217	209	2.88
32	A	146	141	4.68
33	A	58	56	1.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.773	-0.071	-0.077
N2	-2.503	-0.965	-0.067
C3	-0.932	0.984	-0.085
H4	-1.329	1.936	-0.274
C5	0.398	0.878	0.140
H6	0.964	1.764	0.102
C7	1.110	-0.378	0.412
H8	0.516	-1.224	0.087
H9	1.283	-0.458	1.490
C10	2.476	-0.412	-0.305
H11	2.328	-0.343	-1.382
H12	3.097	0.419	0.018
H13	2.994	-1.346	-0.087

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1550	1.3481	2.0643	2.3789	3.2993	2.9399	2.5684	3.4555	4.2683	4.3121	4.8950	4.9341
N2	1.1550		2.5031	3.1363	3.4436	4.4155	3.6920	3.0348	4.1253	5.0156	5.0458	5.7695	5.5104
C3	1.3481	2.5031		1.0485	1.3534	2.0590	2.5045	2.6462	3.0764	3.6895	3.7514	4.0699	4.5653
H4	2.0643	3.1363	1.0485		2.0668	2.3296	3.4310	3.6768	3.9573	4.4707	4.4487	4.6872	5.4303
C5	2.3789	3.4436	1.3534	2.0668		1.0516	1.4693	2.1061	2.0952	2.4858	2.7443	2.7401	3.4256
H6	3.2993	4.4155	2.0590	2.3296	1.0516		2.1691	3.0212	2.6385	2.6807	2.9158	2.5228	3.7184
C7	2.9399	3.6920	2.5045	3.4310	1.4693	2.1691		1.0834	1.0942	1.5433	2.1692	2.1770	2.1760
H8	2.5684	3.0348	2.6462	3.6768	2.1061	3.0212	1.0834		1.7727	2.1571	2.4937	3.0601	2.4865
H9	3.4555	4.1253	3.0764	3.9573	2.0952	2.6385	1.0942	1.7727		2.1557	3.0584	2.4951	2.4904
C10	4.2683	5.0156	3.6895	4.4707	2.4858	2.6807	1.5433	2.1571	2.1557		1.0894	1.0867	1.0900
H11	4.3121	5.0458	3.7514	4.4487	2.7443	2.9158	2.1692	2.4937	3.0584	1.0894		1.7697	1.7683
H12	4.8950	5.7695	4.0699	4.6872	2.7401	2.5228	2.1770	3.0601	2.4951	1.0867	1.7697		1.7714
H13	4.9341	5.5104	4.5653	5.4303	3.4256	3.7184	2.1760	2.4865	2.4904	1.0900	1.7683	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.396	C1	C3	C5	123.418
N2	C1	C3	179.287	C3	C5	H6	117.211
C3	C5	C7	125.007	H4	C3	C5	118.186
C5	C7	H8	110.270	C5	C7	H9	108.756
C5	C7	C10	111.179	H6	C5	C7	117.776
C7	C10	H11	109.765	C7	C10	H12	110.533
C7	C10	H13	110.261	H8	C7	H9	108.990
H8	C7	C10	109.164	H9	C7	C10	108.434
H11	C10	H12	108.833	H11	C10	H13	108.468
H12	C10	H13	108.935

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

using model chemistry: B3LYP/TZVP

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	C	0.019
2	N	-0.114
3	C	-0.184
4	H	0.164
5	C	-0.114
6	H	0.138
7	C	-0.208
8	H	0.142
9	H	0.136
10	C	-0.354
11	H	0.125
12	H	0.117
13	H	0.135

	x	y	z	Total
	3.512	2.521	0.077	4.323
CHELPG
AIM
ESP

	x	y	z
x	12.731	1.113	0.449
y	1.113	8.950	-0.184
z	0.449	-0.184	6.683

<r²>	202.472
(<r²>)^1/2	14.229

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

using model chemistry: B3LYP/TZVP

States and conformations

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