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	hartrees
Energy at 0K	-249.180427
Energy at 298.15K	-249.187261
Nuclear repulsion energy	198.949566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3070	3.24
2	A	3191	3034	10.47
3	A	3165	3010	21.05
4	A	3156	3001	23.46
5	A	3124	2971	1.03
6	A	3076	2925	27.17
7	A	3057	2907	13.09
8	A	2371	2254	19.59
9	A	1723	1638	18.55
10	A	1533	1458	7.38
11	A	1526	1451	7.51
12	A	1505	1432	5.70
13	A	1442	1371	1.24
14	A	1432	1362	0.83
15	A	1354	1288	2.03
16	A	1309	1244	0.01
17	A	1267	1205	0.56
18	A	1156	1099	0.83
19	A	1104	1049	3.09
20	A	1054	1002	4.47
21	A	1004	955	1.03
22	A	983	935	4.75
23	A	884	840	4.41
24	A	814	774	6.65
25	A	772	734	37.80
26	A	677	644	2.28
27	A	580	552	0.74
28	A	403	383	0.22
29	A	370	352	0.04
30	A	247	235	0.56
31	A	215	205	3.14
32	A	146	139	4.78
33	A	59	57	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.763	-0.068	-0.077
N2	-2.485	-0.977	-0.065
C3	-0.929	0.995	-0.086
H4	-1.328	1.948	-0.277
C5	0.402	0.886	0.140
H6	0.975	1.770	0.103
C7	1.098	-0.378	0.412
H8	0.494	-1.218	0.083
H9	1.270	-0.461	1.491
C10	2.460	-0.419	-0.305
H11	2.311	-0.344	-1.383
H12	3.088	0.408	0.022
H13	2.971	-1.360	-0.090

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1606	1.3516	2.0725	2.3754	3.3026	2.9188	2.5370	3.4368	4.2432	4.2862	4.8752	4.9065
N2	1.1606		2.5122	3.1526	3.4415	4.4208	3.6639	2.9915	4.0971	4.9815	5.0129	5.7429	5.4688
C3	1.3516	2.5122		1.0508	1.3539	2.0641	2.4984	2.6360	3.0733	3.6786	3.7376	4.0613	4.5557
H4	2.0725	3.1526	1.0508		2.0723	2.3412	3.4311	3.6703	3.9604	4.4673	4.4408	4.6872	5.4279
C5	2.3754	3.4415	1.3539	2.0723		1.0543	1.4685	2.1065	2.0968	2.4776	2.7345	2.7315	3.4204
H6	3.3026	4.4208	2.0641	2.3412	1.0543		2.1733	3.0264	2.6445	2.6769	2.9094	2.5159	3.7175
C7	2.9188	3.6639	2.4984	3.4311	1.4685	2.1733		1.0861	1.0959	1.5394	2.1665	2.1746	2.1734
H8	2.5370	2.9915	2.6360	3.6703	2.1065	3.0264	1.0861		1.7769	2.1573	2.4927	3.0623	2.4873
H9	3.4368	4.0971	3.0733	3.9604	2.0968	2.6445	1.0959	1.7769		2.1547	3.0591	2.4939	2.4899
C10	4.2432	4.9815	3.6786	4.4673	2.4776	2.6769	1.5394	2.1573	2.1547		1.0913	1.0888	1.0919
H11	4.2862	5.0129	3.7376	4.4408	2.7345	2.9094	2.1665	2.4927	3.0591	1.0913		1.7734	1.7721
H12	4.8752	5.7429	4.0613	4.6872	2.7315	2.5159	2.1746	3.0623	2.4939	1.0888	1.7734		1.7752
H13	4.9065	5.4688	4.5557	5.4279	3.4204	3.7175	2.1734	2.4873	2.4899	1.0919	1.7721	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	118.706	C1	C3	C5	122.801
N2	C1	C3	179.578	C3	C5	H6	117.451
C3	C5	C7	124.503	H4	C3	C5	118.493
C5	C7	H8	110.201	C5	C7	H9	108.835
C5	C7	C10	110.893	H6	C5	C7	118.039
C7	C10	H11	109.710	C7	C10	H12	110.495
C7	C10	H13	110.217	H8	C7	H9	109.052
H8	C7	C10	109.291	H9	C7	C10	108.528
H11	C10	H12	108.867	H11	C10	H13	108.528
H12	C10	H13	108.982

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

using model chemistry: HSEh1PBE/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	C	0.316
2	N	-0.482
3	C	-0.195
4	H	0.215
5	C	-0.078
6	H	0.182
7	C	-0.381
8	H	0.204
9	H	0.192
10	C	-0.520
11	H	0.189
12	H	0.174
13	H	0.185

	x	y	z	Total
	3.371	2.511	0.051	4.204
CHELPG
AIM
ESP

	x	y	z
x	11.461	1.116	0.601
y	1.116	8.051	-0.312
z	0.601	-0.312	5.328

<r²>	200.085
(<r²>)^1/2	14.145

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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