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	hartrees
Energy at 0K	-248.033159
Energy at 298.15K	-248.040188
Nuclear repulsion energy	199.523738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3075	3.36
2	A	3194	3049	6.08
3	A	3165	3021	16.99
4	A	3155	3011	17.73
5	A	3129	2987	0.24
6	A	3077	2938	22.59
7	A	3073	2934	8.55
8	A	2354	2247	12.00
9	A	1705	1628	14.35
10	A	1570	1499	10.16
11	A	1566	1494	10.21
12	A	1541	1471	10.39
13	A	1468	1402	5.23
14	A	1450	1384	1.37
15	A	1377	1314	0.37
16	A	1336	1276	0.26
17	A	1296	1237	0.79
18	A	1177	1124	1.63
19	A	1124	1073	5.72
20	A	1035	988	2.93
21	A	1028	981	5.16
22	A	983	938	3.75
23	A	882	842	5.48
24	A	837	799	12.07
25	A	812	775	43.13
26	A	710	678	1.46
27	A	633	604	6.51
28	A	430	410	0.08
29	A	408	389	0.80
30	A	247	236	0.52
31	A	221	211	2.72
32	A	160	153	3.45
33	A	51	49	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-1.723	-0.111	-0.085
N2	-2.418	-1.043	-0.005
C3	-0.878	1.025	-0.182
H4	-1.346	1.939	-0.532
C5	0.423	0.999	0.136
H6	0.997	1.916	0.027
C7	1.176	-0.209	0.601
H8	0.486	-1.044	0.758
H9	1.659	0.016	1.562
C10	2.260	-0.606	-0.427
H11	1.796	-0.865	-1.382
H12	2.960	0.220	-0.592
H13	2.825	-1.470	-0.067

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1654	1.4183	2.1314	2.4261	3.3940	2.9811	2.5416	3.7632	4.0278	3.8254	4.7217	4.7473
N2	1.1654		2.5836	3.2121	3.5015	4.5187	3.7391	3.0020	4.4935	4.7168	4.4367	5.5550	5.2611
C3	1.4183	2.5836		1.0849	1.3398	2.0871	2.5217	2.6502	3.2395	3.5449	3.4876	3.9432	4.4674
H4	2.1314	3.2121	1.0849		2.1113	2.4088	3.5018	3.7306	4.1364	4.4144	4.2958	4.6366	5.4074
C5	2.4261	3.5015	1.3398	2.1113		1.0872	1.4986	2.1370	2.1279	2.5033	2.7685	2.7520	3.4515
H6	3.3940	4.5187	2.0871	2.4088	1.0872		2.2093	3.0919	2.5311	2.8566	3.2182	2.6671	3.8498
C7	2.9811	3.7391	2.5217	3.5018	1.4986	2.2093		1.0947	1.0980	1.5451	2.1791	2.1884	2.1809
H8	2.5416	3.0020	2.6502	3.7306	2.1370	3.0919	1.0947		1.7735	2.1775	2.5157	3.0888	2.5172
H9	3.7632	4.4935	3.2395	4.1364	2.1279	2.5311	1.0980	1.7735		2.1683	3.0762	2.5249	2.4948
C10	4.0278	4.7168	3.5449	4.4144	2.5033	2.8566	1.5451	2.1775	2.1683		1.0935	1.0950	1.0940
H11	3.8254	4.4367	3.4876	4.2958	2.7685	3.2182	2.1791	2.5157	3.0762	1.0935		1.7763	1.7768
H12	4.7217	5.5550	3.9432	4.6366	2.7520	2.6671	2.1884	3.0888	2.5249	1.0950	1.7763		1.7749
H13	4.7473	5.2611	4.4674	5.4074	3.4515	3.8498	2.1809	2.5172	2.4948	1.0940	1.7768	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.107	C1	C3	C5	123.168
N2	C1	C3	179.935	C3	C5	H6	118.245
C3	C5	C7	125.255	H4	C3	C5	120.725
C5	C7	H8	110.011	C5	C7	H9	109.099
C5	C7	C10	110.653	H6	C5	C7	116.480
C7	C10	H11	110.177	C7	C10	H12	110.822
C7	C10	H13	110.287	H8	C7	H9	107.966
H8	C7	C10	109.981	H9	C7	C10	109.075
H11	C10	H12	108.511	H11	C10	H13	108.630
H12	C10	H13	108.350

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

using model chemistry: mPW1PW91/3-21G

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	0.298
2	N	-0.505
3	C	-0.210
4	H	0.269
5	C	-0.122
6	H	0.237
7	C	-0.524
8	H	0.255
9	H	0.245
10	C	-0.620
11	H	0.233
12	H	0.216
13	H	0.227

	x	y	z	Total
	3.163	2.415	-0.052	3.980
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>	195.984
(<r²>)^1/2	13.999

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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