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	hartrees
Energy at 0K	-249.501405
Energy at 298.15K	-249.510846
HF Energy	-248.913105
Nuclear repulsion energy	224.115624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3016	52.89
2	A₁	3060	2927	11.71
3	A₁	2081	1991	1.78
4	A₁	1585	1516	14.63
5	A₁	1498	1433	2.53
6	A₁	1316	1259	12.10
7	A₁	893	855	0.33
8	A₁	685	655	1.26
9	A₁	390	373	0.70
10	A₂	3150	3014	0.00
11	A₂	1552	1485	0.00
12	A₂	1015	972	0.00
13	A₂	231	221	0.00
14	E	3155	3018	32.85
14	E	3155	3018	32.85
15	E	3146	3010	3.98
15	E	3146	3010	3.98
16	E	3057	2924	18.66
16	E	3057	2924	18.66
17	E	1572	1504	8.02
17	E	1572	1504	8.02
18	E	1560	1493	0.61
18	E	1560	1493	0.61
19	E	1470	1406	7.22
19	E	1470	1406	7.22
20	E	1275	1220	5.93
20	E	1275	1220	5.93
21	E	1098	1050	0.34
21	E	1098	1050	0.34
22	E	964	923	0.45
22	E	964	923	0.45
23	E	563	539	0.54
23	E	563	539	0.54
24	E	368	352	0.04
24	E	368	352	0.04
25	E	282	270	0.14
25	E	282	270	0.14
26	E	169	162	2.88
26	E	169	162	2.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.210
C3	0.000	1.470	-0.789
C4	1.273	-0.735	-0.789
C5	-1.273	-0.735	-0.789
N6	0.000	0.000	2.413
H7	0.000	1.473	-1.888
H8	1.276	-0.737	-1.888
H9	-1.276	-0.737	-1.888
H10	-0.892	2.004	-0.434
H11	0.892	2.004	-0.434
H12	2.182	-0.229	-0.434
H13	1.290	-1.775	-0.434
H14	-1.290	-1.775	-0.434
H15	-2.182	-0.229	-0.434

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4907	1.5557	1.5557	1.5557	2.6933	2.1803	2.1803	2.1803	2.1994	2.1994	2.1994	2.1994	2.1994	2.1994
C2	1.4907		2.4812	2.4812	2.4812	1.2027	3.4305	3.4305	3.4305	2.7419	2.7419	2.7419	2.7419	2.7419	2.7419
C3	1.5557	2.4812		2.5469	2.5469	3.5228	1.0995	2.7763	2.7763	1.0986	1.0986	2.7886	3.5102	3.5102	2.7886
C4	1.5557	2.4812	2.5469		2.5469	3.5228	2.7763	1.0995	2.7763	3.5102	2.7886	1.0986	1.0986	2.7886	3.5102
C5	1.5557	2.4812	2.5469	2.5469		3.5228	2.7763	2.7763	1.0995	2.7886	3.5102	3.5102	2.7886	1.0986	1.0986
N6	2.6933	1.2027	3.5228	3.5228	3.5228		4.5460	4.5460	4.5460	3.5944	3.5944	3.5944	3.5944	3.5944	3.5944
H7	2.1803	3.4305	1.0995	2.7763	2.7763	4.5460		2.5516	2.5516	1.7865	1.7865	3.1262	3.7851	3.7851	3.1262
H8	2.1803	3.4305	2.7763	1.0995	2.7763	4.5460	2.5516		2.5516	3.7851	3.1262	1.7865	1.7865	3.1262	3.7851
H9	2.1803	3.4305	2.7763	2.7763	1.0995	4.5460	2.5516	2.5516		3.1262	3.7851	3.7851	3.1262	1.7865	1.7865
H10	2.1994	2.7419	1.0986	3.5102	2.7886	3.5944	1.7865	3.7851	3.1262		1.7847	3.8002	4.3641	3.8002	2.5794
H11	2.1994	2.7419	1.0986	2.7886	3.5102	3.5944	1.7865	3.1262	3.7851	1.7847		2.5794	3.8002	4.3641	3.8002
H12	2.1994	2.7419	2.7886	1.0986	3.5102	3.5944	3.1262	1.7865	3.7851	3.8002	2.5794		1.7847	3.8002	4.3641
H13	2.1994	2.7419	3.5102	1.0986	2.7886	3.5944	3.7851	1.7865	3.1262	4.3641	3.8002	1.7847		2.5794	3.8002
H14	2.1994	2.7419	3.5102	2.7886	1.0986	3.5944	3.7851	3.1262	1.7865	3.8002	4.3641	3.8002	2.5794		1.7847
H15	2.1994	2.7419	2.7886	3.5102	1.0986	3.5944	3.1262	3.7851	1.7865	2.5794	3.8002	4.3641	3.8002	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.197
C1	C3	H10	110.743	C1	C3	H11	110.743
C1	C4	H8	109.197	C1	C4	H12	110.742
C1	C4	H13	110.743	C1	C5	H9	109.197
C1	C5	H14	110.743	C1	C5	H15	110.742
C2	C1	C3	109.054	C2	C1	C4	109.054
C2	C1	C5	109.054	C3	C1	C4	109.885
C3	C1	C5	109.885	C4	C1	C5	109.885
H7	C3	H10	108.733	H7	C3	H11	108.733
H8	C4	H12	108.733	H8	C4	H13	108.733
H9	C5	H14	108.733	H9	C5	H15	108.733
H10	C3	H11	108.643	H12	C4	H13	108.643
H14	C5	H15	108.643

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-)