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	hartrees
Energy at 0K	-249.308574
Energy at 298.15K	-249.300853
HF Energy	-249.485087
Nuclear repulsion energy	198.588822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3074	4.14
2	A	3150	3039	9.56
3	A	3120	3011	22.40
4	A	3112	3003	24.42
5	A	3084	2976	0.96
6	A	3040	2934	26.16
7	A	3017	2912	13.54
8	A	2336	2255	17.02
9	A	1688	1629	16.98
10	A	1506	1453	4.87
11	A	1499	1446	5.00
12	A	1479	1427	4.13
13	A	1425	1375	0.37
14	A	1406	1357	0.53
15	A	1340	1293	3.81
16	A	1292	1247	0.01
17	A	1257	1213	0.53
18	A	1141	1101	0.50
19	A	1090	1052	2.40
20	A	1026	990	4.46
21	A	1004	969	1.05
22	A	962	929	3.88
23	A	863	833	3.61
24	A	807	779	6.39
25	A	773	746	26.15
26	A	675	651	1.92
27	A	580	560	0.63
28	A	402	388	0.40
29	A	371	358	0.13
30	A	245	236	0.86
31	A	217	209	2.84
32	A	146	141	4.87
33	A	61	58	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	-1.766	-0.114	-0.081
N2	-2.491	-1.016	-0.030
C3	-0.896	1.013	-0.153
H4	-1.361	1.945	-0.456
C5	0.412	0.961	0.133
H6	0.979	1.886	0.040
C7	1.187	-0.248	0.556
H8	0.522	-1.113	0.631
H9	1.589	-0.066	1.562
C10	2.355	-0.553	-0.398
H11	1.991	-0.781	-1.404
H12	3.040	0.298	-0.473
H13	2.926	-1.414	-0.039

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1588	1.4254	2.1318	2.4381	3.3981	3.0237	2.5962	3.7365	4.1570	4.0388	4.8400	4.8697
N2	1.1588		2.5841	3.1986	3.5161	4.5240	3.8026	3.0859	4.4819	4.8823	4.6937	5.7026	5.4321
C3	1.4254	2.5841		1.0853	1.3396	2.0768	2.5352	2.6727	3.2062	3.6170	3.6220	4.0134	4.5290
H4	2.1318	3.1986	1.0853		2.1118	2.3924	3.5104	3.7524	4.1016	4.4783	4.4234	4.6994	5.4625
C5	2.4381	3.5161	1.3396	2.1118		1.0888	1.4962	2.1356	2.1170	2.5202	2.8092	2.7777	3.4629
H6	3.3981	4.5240	2.0768	2.3924	1.0888		2.2045	3.0905	2.5492	2.8345	3.1972	2.6521	3.8323
C7	3.0237	3.8026	2.5352	3.5104	1.4962	2.2045		1.0941	1.0989	1.5391	2.1844	2.1890	2.1775
H8	2.5962	3.0859	2.6727	3.7524	2.1356	3.0905	1.0941		1.7614	2.1761	2.5319	3.0909	2.5147
H9	3.7365	4.4819	3.2062	4.1016	2.1170	2.5492	1.0989	1.7614		2.1600	3.0772	2.5255	2.4837
C10	4.1570	4.8823	3.6170	4.4783	2.5202	2.8345	1.5391	2.1761	2.1600		1.0939	1.0951	1.0935
H11	4.0388	4.6937	3.6220	4.4234	2.8092	3.1972	2.1844	2.5319	3.0772	1.0939		1.7699	1.7712
H12	4.8400	5.7026	4.0134	4.6994	2.7777	2.6521	2.1890	3.0909	2.5255	1.0951	1.7699		1.7695
H13	4.8697	5.4321	4.5290	5.4625	3.4629	3.8323	2.1775	2.5147	2.4837	1.0935	1.7712	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.232	C1	C3	C5	123.498
N2	C1	C3	178.517	C3	C5	H6	117.300
C3	C5	C7	126.876	H4	C3	C5	121.270
C5	C7	H8	110.007	C5	C7	H9	108.239
C5	C7	C10	112.083	H6	C5	C7	115.819
C7	C10	H11	110.938	C7	C10	H12	111.354
C7	C10	H13	110.488	H8	C7	H9	107.054
H8	C7	C10	110.337	H9	C7	C10	108.962
H11	C10	H12	107.948	H11	C10	H13	108.113
H12	C10	H13	107.870

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

using model chemistry: G4

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	0.269
2	N	-0.338
3	C	-0.196
4	H	0.136
5	C	0.012
6	H	0.113
7	C	-0.257
8	H	0.136
9	H	0.122
10	C	-0.376
11	H	0.132
12	H	0.120
13	H	0.127

	x	y	z	Total
	3.353	2.469	0.051	4.164
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	201.741
(<r²>)^1/2	14.204

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

using model chemistry: G4

States and conformations

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