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	hartrees
Energy at 0K	-249.842190
Energy at 298.15K	-249.851730
HF Energy	-249.026766
Nuclear repulsion energy	226.810357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3019	34.51
2	A₁	3107	2930	9.55
3	A₁	2196	2070	0.25
4	A₁	1579	1489	13.84
5	A₁	1485	1400	2.81
6	A₁	1323	1247	12.99
7	A₁	922	869	0.93
8	A₁	709	669	1.09
9	A₁	387	365	0.63
10	A₂	3204	3021	0.00
11	A₂	1538	1450	0.00
12	A₂	1001	944	0.00
13	A₂	240	227	0.00
14	E	3207	3024	21.41
14	E	3207	3024	21.41
15	E	3197	3015	2.92
15	E	3197	3015	2.92
16	E	3104	2927	12.34
16	E	3104	2927	12.34
17	E	1562	1473	8.15
17	E	1562	1473	8.15
18	E	1548	1459	0.43
18	E	1548	1459	0.43
19	E	1453	1370	8.12
19	E	1453	1370	8.12
20	E	1286	1213	3.84
20	E	1286	1213	3.84
21	E	1089	1027	0.04
21	E	1089	1027	0.04
22	E	982	926	1.32
22	E	982	926	1.32
23	E	579	546	0.02
23	E	579	546	0.02
24	E	370	349	0.16
24	E	370	349	0.16
25	E	296	279	0.10
25	E	296	279	0.10
26	E	181	171	3.73
26	E	181	171	3.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.283
C2	0.000	0.000	1.189
C3	0.000	1.460	-0.773
C4	1.264	-0.730	-0.773
C5	-1.264	-0.730	-0.773
N6	0.000	0.000	2.371
H7	0.000	1.471	-1.867
H8	1.274	-0.735	-1.867
H9	-1.274	-0.735	-1.867
H10	-0.887	1.992	-0.419
H11	0.887	1.992	-0.419
H12	2.168	-0.228	-0.419
H13	1.282	-1.764	-0.419
H14	-1.282	-1.764	-0.419
H15	-2.168	-0.228	-0.419

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4717	1.5398	1.5398	1.5398	2.6539	2.1615	2.1615	2.1615	2.1847	2.1847	2.1847	2.1847	2.1847	2.1847
C2	1.4717		2.4454	2.4454	2.4454	1.1822	3.3912	3.3912	3.3912	2.7090	2.7090	2.7090	2.7090	2.7090	2.7090
C3	1.5398	2.4454		2.5282	2.5282	3.4665	1.0936	2.7635	2.7635	1.0932	1.0932	2.7707	3.4871	3.4871	2.7707
C4	1.5398	2.4454	2.5282		2.5282	3.4665	2.7635	1.0936	2.7635	3.4871	2.7707	1.0932	1.0932	2.7707	3.4871
C5	1.5398	2.4454	2.5282	2.5282		3.4665	2.7635	2.7635	1.0936	2.7707	3.4871	3.4871	2.7707	1.0932	1.0932
N6	2.6539	1.1822	3.4665	3.4665	3.4665		4.4858	4.4858	4.4858	3.5407	3.5407	3.5407	3.5407	3.5407	3.5407
H7	2.1615	3.3912	1.0936	2.7635	2.7635	4.4858		2.5477	2.5477	1.7760	1.7760	3.1123	3.7688	3.7688	3.1123
H8	2.1615	3.3912	2.7635	1.0936	2.7635	4.4858	2.5477		2.5477	3.7688	3.1123	1.7760	1.7760	3.1123	3.7688
H9	2.1615	3.3912	2.7635	2.7635	1.0936	4.4858	2.5477	2.5477		3.1123	3.7688	3.7688	3.1123	1.7760	1.7760
H10	2.1847	2.7090	1.0932	3.4871	2.7707	3.5407	1.7760	3.7688	3.1123		1.7731	3.7767	4.3370	3.7767	2.5639
H11	2.1847	2.7090	1.0932	2.7707	3.4871	3.5407	1.7760	3.1123	3.7688	1.7731		2.5639	3.7767	4.3370	3.7767
H12	2.1847	2.7090	2.7707	1.0932	3.4871	3.5407	3.1123	1.7760	3.7688	3.7767	2.5639		1.7731	3.7767	4.3370
H13	2.1847	2.7090	3.4871	1.0932	2.7707	3.5407	3.7688	1.7760	3.1123	4.3370	3.7767	1.7731		2.5639	3.7767
H14	2.1847	2.7090	3.4871	2.7707	1.0932	3.5407	3.7688	3.1123	1.7760	3.7767	4.3370	3.7767	2.5639		1.7731
H15	2.1847	2.7090	2.7707	3.4871	1.0932	3.5407	3.1123	3.7688	1.7760	2.5639	3.7767	4.3370	3.7767	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.158
C1	C3	H10	111.005	C1	C3	H11	111.005
C1	C4	H8	109.158	C1	C4	H12	111.005
C1	C4	H13	111.005	C1	C5	H9	109.158
C1	C5	H14	111.005	C1	C5	H15	111.005
C2	C1	C3	108.567	C2	C1	C4	108.567
C2	C1	C5	108.567	C3	C1	C4	110.360
C3	C1	C5	110.360	C4	C1	C5	110.360
H7	C3	H10	108.614	H7	C3	H11	108.614
H8	C4	H12	108.614	H8	C4	H13	108.614
H9	C5	H14	108.614	H9	C5	H15	108.614
H10	C3	H11	108.380	H12	C4	H13	108.380
H14	C5	H15	108.380

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

using model chemistry: MP2/6-31G*

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

using model chemistry: MP2/6-31G*

States and conformations

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