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	hartrees
Energy at 0K	-250.166326
Energy at 298.15K	-250.175711
HF Energy	-249.122305
Nuclear repulsion energy	227.767026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3018	29.43
2	A₁	3078	2929	11.13
3	A₁	2188	2081	0.04
4	A₁	1532	1458	12.86
5	A₁	1433	1363	2.15
6	A₁	1285	1223	11.37
7	A₁	908	864	0.88
8	A₁	703	669	0.86
9	A₁	372	354	0.34
10	A₂	3175	3021	0.00
11	A₂	1489	1416	0.00
12	A₂	974	927	0.00
13	A₂	212	202	0.00
14	E	3178	3024	18.69
14	E	3178	3024	18.69
15	E	3169	3015	2.64
15	E	3169	3015	2.64
16	E	3076	2927	13.47
16	E	3076	2927	13.47
17	E	1513	1440	8.06
17	E	1513	1440	8.06
18	E	1499	1426	0.44
18	E	1499	1426	0.44
19	E	1402	1334	7.81
19	E	1402	1334	7.81
20	E	1250	1189	3.96
20	E	1250	1189	3.96
21	E	1059	1008	0.09
21	E	1059	1008	0.09
22	E	961	915	0.92
22	E	961	915	0.92
23	E	570	543	0.04
23	E	570	543	0.04
24	E	354	337	0.26
24	E	354	337	0.26
25	E	280	266	0.08
25	E	280	266	0.08
26	E	178	169	3.76
26	E	178	169	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.184
C3	0.000	1.456	-0.769
C4	1.261	-0.728	-0.769
C5	-1.261	-0.728	-0.769
N6	0.000	0.000	2.357
H7	0.000	1.463	-1.858
H8	1.267	-0.732	-1.858
H9	-1.267	-0.732	-1.858
H10	-0.883	1.984	-0.415
H11	0.883	1.984	-0.415
H12	2.159	-0.227	-0.415
H13	1.276	-1.757	-0.415
H14	-1.276	-1.757	-0.415
H15	-2.159	-0.227	-0.415

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4654	1.5354	1.5354	1.5354	2.6378	2.1511	2.1511	2.1511	2.1754	2.1754	2.1754	2.1754	2.1754	2.1754
C2	1.4654		2.4364	2.4364	2.4364	1.1724	3.3759	3.3759	3.3759	2.6968	2.6968	2.6968	2.6968	2.6968	2.6968
C3	1.5354	2.4364		2.5213	2.5213	3.4484	1.0886	2.7522	2.7522	1.0884	1.0884	2.7603	3.4747	3.4747	2.7603
C4	1.5354	2.4364	2.5213		2.5213	3.4484	2.7522	1.0886	2.7522	3.4747	2.7603	1.0884	1.0884	2.7603	3.4747
C5	1.5354	2.4364	2.5213	2.5213		3.4484	2.7522	2.7522	1.0886	2.7603	3.4747	3.4747	2.7603	1.0884	1.0884
N6	2.6378	1.1724	3.4484	3.4484	3.4484		4.4615	4.4615	4.4615	3.5210	3.5210	3.5210	3.5210	3.5210	3.5210
H7	2.1511	3.3759	1.0886	2.7522	2.7522	4.4615		2.5342	2.5342	1.7701	1.7701	3.0986	3.7521	3.7521	3.0986
H8	2.1511	3.3759	2.7522	1.0886	2.7522	4.4615	2.5342		2.5342	3.7521	3.0986	1.7701	1.7701	3.0986	3.7521
H9	2.1511	3.3759	2.7522	2.7522	1.0886	4.4615	2.5342	2.5342		3.0986	3.7521	3.7521	3.0986	1.7701	1.7701
H10	2.1754	2.6968	1.0884	3.4747	2.7603	3.5210	1.7701	3.7521	3.0986		1.7667	3.7608	4.3189	3.7608	2.5522
H11	2.1754	2.6968	1.0884	2.7603	3.4747	3.5210	1.7701	3.0986	3.7521	1.7667		2.5522	3.7608	4.3189	3.7608
H12	2.1754	2.6968	2.7603	1.0884	3.4747	3.5210	3.0986	1.7701	3.7521	3.7608	2.5522		1.7667	3.7608	4.3189
H13	2.1754	2.6968	3.4747	1.0884	2.7603	3.5210	3.7521	1.7701	3.0986	4.3189	3.7608	1.7667		2.5522	3.7608
H14	2.1754	2.6968	3.4747	2.7603	1.0884	3.5210	3.7521	3.0986	1.7701	3.7608	4.3189	3.7608	2.5522		1.7667
H15	2.1754	2.6968	2.7603	3.4747	1.0884	3.5210	3.0986	3.7521	1.7701	2.5522	3.7608	4.3189	3.7608	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.940
C1	C3	H10	110.870	C1	C3	H11	110.870
C1	C4	H8	108.940	C1	C4	H12	110.870
C1	C4	H13	110.870	C1	C5	H9	108.940
C1	C5	H14	110.870	C1	C5	H15	110.870
C2	C1	C3	108.545	C2	C1	C4	108.545
C2	C1	C5	108.545	C3	C1	C4	110.381
C3	C1	C5	110.381	C4	C1	C5	110.381
H7	C3	H10	108.801	H7	C3	H11	108.801
H8	C4	H12	108.801	H8	C4	H13	108.801
H9	C5	H14	108.801	H9	C5	H15	108.801
H10	C3	H11	108.510	H12	C4	H13	108.510
H14	C5	H15	108.510

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: MP2/Def2TZVPP

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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All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₉N (Propanenitrile, 2,2-dimethyl-)