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	hartrees
Energy at 0K	-250.161278
Energy at 298.15K	-250.170683
HF Energy	-249.114527
Nuclear repulsion energy	227.729808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3010	30.23
2	A₁	3076	2920	11.02
3	A₁	2185	2075	0.01
4	A₁	1533	1455	12.73
5	A₁	1429	1357	2.28
6	A₁	1284	1219	10.78
7	A₁	907	861	0.85
8	A₁	702	667	0.81
9	A₁	372	353	0.36
10	A₂	3174	3013	0.00
11	A₂	1490	1414	0.00
12	A₂	973	923	0.00
13	A₂	212	202	0.00
14	E	3176	3016	19.23
14	E	3176	3016	19.23
15	E	3166	3007	2.59
15	E	3166	3007	2.59
16	E	3074	2918	13.57
16	E	3074	2918	13.57
17	E	1514	1438	7.84
17	E	1514	1438	7.84
18	E	1499	1423	0.40
18	E	1499	1423	0.40
19	E	1399	1328	7.83
19	E	1399	1328	7.83
20	E	1250	1187	4.00
20	E	1250	1187	4.00
21	E	1060	1006	0.08
21	E	1060	1006	0.08
22	E	961	912	0.96
22	E	961	912	0.96
23	E	569	540	0.05
23	E	569	540	0.05
24	E	353	335	0.23
24	E	353	335	0.23
25	E	280	266	0.07
25	E	280	266	0.07
26	E	178	169	3.60
26	E	178	169	3.60

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	-0.770
C4	1.261	-0.728	-0.770
C5	-1.261	-0.728	-0.770
N6	0.000	0.000	2.357
H7	0.000	1.464	-1.858
H8	1.268	-0.732	-1.858
H9	-1.268	-0.732	-1.858
H10	-0.883	1.984	-0.415
H11	0.883	1.984	-0.415
H12	2.160	-0.227	-0.415
H13	1.276	-1.757	-0.415
H14	-1.276	-1.757	-0.415
H15	-2.160	-0.227	-0.415

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4656	1.5355	1.5355	1.5355	2.6386	2.1517	2.1517	2.1517	2.1756	2.1756	2.1756	2.1756	2.1756	2.1756
C2	1.4656		2.4366	2.4366	2.4366	1.1730	3.3764	3.3764	3.3764	2.6970	2.6970	2.6970	2.6970	2.6970	2.6970
C3	1.5355	2.4366		2.5215	2.5215	3.4492	1.0887	2.7528	2.7528	1.0884	1.0884	2.7606	3.4750	3.4750	2.7606
C4	1.5355	2.4366	2.5215		2.5215	3.4492	2.7528	1.0887	2.7528	3.4750	2.7606	1.0884	1.0884	2.7606	3.4750
C5	1.5355	2.4366	2.5215	2.5215		3.4492	2.7528	2.7528	1.0887	2.7606	3.4750	3.4750	2.7606	1.0884	1.0884
N6	2.6386	1.1730	3.4492	3.4492	3.4492		4.4625	4.4625	4.4625	3.5217	3.5217	3.5217	3.5217	3.5217	3.5217
H7	2.1517	3.3764	1.0887	2.7528	2.7528	4.4625		2.5353	2.5353	1.7701	1.7701	3.0992	3.7529	3.7529	3.0992
H8	2.1517	3.3764	2.7528	1.0887	2.7528	4.4625	2.5353		2.5353	3.7529	3.0992	1.7701	1.7701	3.0992	3.7529
H9	2.1517	3.3764	2.7528	2.7528	1.0887	4.4625	2.5353	2.5353		3.0992	3.7529	3.7529	3.0992	1.7701	1.7701
H10	2.1756	2.6970	1.0884	3.4750	2.7606	3.5217	1.7701	3.7529	3.0992		1.7667	3.7612	4.3193	3.7612	2.5525
H11	2.1756	2.6970	1.0884	2.7606	3.4750	3.5217	1.7701	3.0992	3.7529	1.7667		2.5525	3.7612	4.3193	3.7612
H12	2.1756	2.6970	2.7606	1.0884	3.4750	3.5217	3.0992	1.7701	3.7529	3.7612	2.5525		1.7667	3.7612	4.3193
H13	2.1756	2.6970	3.4750	1.0884	2.7606	3.5217	3.7529	1.7701	3.0992	4.3193	3.7612	1.7667		2.5525	3.7612
H14	2.1756	2.6970	3.4750	2.7606	1.0884	3.5217	3.7529	3.0992	1.7701	3.7612	4.3193	3.7612	2.5525		1.7667
H15	2.1756	2.6970	2.7606	3.4750	1.0884	3.5217	3.0992	3.7529	1.7701	2.5525	3.7612	4.3193	3.7612	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.965
C1	C3	H10	110.872	C1	C3	H11	110.872
C1	C4	H8	108.965	C1	C4	H12	110.872
C1	C4	H13	110.872	C1	C5	H9	108.965
C1	C5	H14	110.872	C1	C5	H15	110.872
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	108.790	H7	C3	H11	108.790
H8	C4	H12	108.790	H8	C4	H13	108.790
H9	C5	H14	108.790	H9	C5	H15	108.790
H10	C3	H11	108.503	H12	C4	H13	108.503
H14	C5	H15	108.503

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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