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	hartrees
Energy at 0K	-249.150871
Energy at 298.15K	-249.157566
Nuclear repulsion energy	197.779897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3084	3.67
2	A	3085	3053	8.92
3	A	3070	3039	17.16
4	A	3061	3030	18.55
5	A	3024	2993	1.26
6	A	2982	2951	25.02
7	A	2956	2925	10.61
8	A	2244	2221	11.35
9	A	1634	1618	16.71
10	A	1456	1441	5.31
11	A	1449	1434	5.86
12	A	1424	1409	4.90
13	A	1375	1361	0.45
14	A	1352	1338	0.71
15	A	1287	1274	2.63
16	A	1247	1234	0.01
17	A	1213	1201	0.51
18	A	1103	1092	0.54
19	A	1050	1039	2.41
20	A	1013	1002	4.98
21	A	958	948	0.77
22	A	945	935	4.26
23	A	850	841	4.40
24	A	782	774	6.42
25	A	745	737	26.98
26	A	656	650	2.05
27	A	562	556	0.96
28	A	389	385	0.18
29	A	357	353	0.08
30	A	238	236	0.62
31	A	208	206	2.93
32	A	139	138	4.49
33	A	62	61	0.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.768	-0.107	-0.082
N2	-2.501	-1.022	-0.032
C3	-0.899	1.019	-0.150
H4	-1.365	1.962	-0.452
C5	0.419	0.962	0.136
H6	0.994	1.892	0.045
C7	1.184	-0.255	0.551
H8	0.507	-1.123	0.610
H9	1.581	-0.088	1.571
C10	2.363	-0.553	-0.395
H11	2.006	-0.768	-1.415
H12	3.056	0.303	-0.454
H13	2.933	-1.425	-0.040

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1729	1.4243	2.1405	2.4450	3.4127	3.0233	2.5866	3.7347	4.1674	4.0571	4.8561	4.8826
N2	1.1729		2.5971	3.2204	3.5345	4.5513	3.8088	3.0775	4.4833	4.8999	4.7208	5.7280	5.4483
C3	1.4243	2.5971		1.0940	1.3507	2.0943	2.5409	2.6733	3.2153	3.6296	3.6377	4.0310	4.5465
H4	2.1405	3.2204	1.0940		2.1283	2.4119	3.5240	3.7620	4.1193	4.4974	4.4434	4.7220	5.4876
C5	2.4450	3.5345	1.3507	2.1283		1.0972	1.4961	2.1405	2.1234	2.5211	2.8136	2.7810	3.4710
H6	3.4127	4.5513	2.0943	2.4119	1.0972		2.2142	3.1065	2.5676	2.8366	3.1987	2.6506	3.8434
C7	3.0233	3.8088	2.5409	3.5240	1.4961	2.2142		1.1026	1.1072	1.5406	2.1911	2.1962	2.1853
H8	2.5866	3.0775	2.6733	3.7620	2.1405	3.1065	1.1026		1.7741	2.1864	2.5439	3.1082	2.5291
H9	3.7347	4.4833	3.2153	4.1193	2.1234	2.5676	1.1072	1.7741		2.1667	3.0914	2.5353	2.4925
C10	4.1674	4.8999	3.6296	4.4974	2.5211	2.8366	1.5406	2.1864	2.1667		1.1012	1.1025	1.1009
H11	4.0571	4.7208	3.6377	4.4434	2.8136	3.1987	2.1911	2.5439	3.0914	1.1012		1.7813	1.7832
H12	4.8561	5.7280	4.0310	4.7220	2.7810	2.6506	2.1962	3.1082	2.5353	1.1025	1.7813		1.7813
H13	4.8826	5.4483	4.5465	5.4876	3.4710	3.8434	2.1853	2.5291	2.4925	1.1009	1.7832	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	115.794	C1	C3	C5	123.522
N2	C1	C3	178.931	C3	C5	H6	117.266
C3	C5	C7	126.310	H4	C3	C5	120.684
C5	C7	H8	109.984	C5	C7	H9	108.378
C5	C7	C10	112.234	H6	C5	C7	116.418
C7	C10	H11	110.975	C7	C10	H12	111.301
C7	C10	H13	110.541	H8	C7	H9	106.805
H8	C7	C10	110.527	H9	C7	C10	108.730
H11	C10	H12	107.860	H11	C10	H13	108.149
H12	C10	H13	107.885

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.313
2	N	-0.374
3	C	-0.208
4	H	0.142
5	C	0.001
6	H	0.119
7	C	-0.282
8	H	0.147
9	H	0.136
10	C	-0.409
11	H	0.144
12	H	0.132
13	H	0.139

	x	y	z	Total
	3.315	2.378	0.060	4.080
CHELPG
AIM
ESP

	x	y	z
x	12.353	1.013	0.535
y	1.013	8.623	-0.287
z	0.535	-0.287	5.955

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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