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	hartrees
Energy at 0K	-249.999383
Energy at 298.15K	-250.008862
HF Energy	-249.088310
Nuclear repulsion energy	226.916057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3010	39.08
2	A₁	3073	2920	11.23
3	A₁	2183	2074	0.34
4	A₁	1538	1461	12.96
5	A₁	1445	1373	2.99
6	A₁	1296	1232	10.89
7	A₁	914	868	0.55
8	A₁	705	670	1.03
9	A₁	378	359	0.37
10	A₂	3170	3012	0.00
11	A₂	1495	1421	0.00
12	A₂	983	934	0.00
13	A₂	215	204	0.00
14	E	3173	3015	24.06
14	E	3173	3015	24.06
15	E	3163	3006	2.80
15	E	3163	3006	2.80
16	E	3070	2917	15.14
16	E	3070	2917	15.14
17	E	1521	1445	7.83
17	E	1521	1445	7.83
18	E	1504	1429	0.47
18	E	1504	1429	0.47
19	E	1414	1344	7.77
19	E	1414	1344	7.77
20	E	1263	1200	4.05
20	E	1263	1200	4.05
21	E	1071	1017	0.08
21	E	1071	1017	0.08
22	E	969	921	0.90
22	E	969	921	0.90
23	E	573	545	0.13
23	E	573	545	0.13
24	E	361	343	0.24
24	E	361	343	0.24
25	E	290	276	0.07
25	E	290	276	0.07
26	E	180	171	3.48
26	E	180	171	3.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
C2	0.000	0.000	1.192
C3	0.000	1.455	-0.774
C4	1.260	-0.728	-0.774
C5	-1.260	-0.728	-0.774
N6	0.000	0.000	2.367
H7	0.000	1.464	-1.869
H8	1.268	-0.732	-1.869
H9	-1.268	-0.732	-1.869
H10	-0.888	1.986	-0.419
H11	0.888	1.986	-0.419
H12	2.164	-0.224	-0.419
H13	1.276	-1.762	-0.419
H14	-1.276	-1.762	-0.419
H15	-2.164	-0.224	-0.419

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4716	1.5367	1.5367	1.5367	2.6472	2.1602	2.1602	2.1602	2.1799	2.1799	2.1799	2.1799	2.1799	2.1799
C2	1.4716		2.4455	2.4455	2.4455	1.1756	3.3924	3.3924	3.3924	2.7069	2.7069	2.7069	2.7069	2.7069	2.7069
C3	1.5367	2.4455		2.5203	2.5203	3.4618	1.0949	2.7547	2.7547	1.0937	1.0937	2.7618	3.4791	3.4791	2.7618
C4	1.5367	2.4455	2.5203		2.5203	3.4618	2.7547	1.0949	2.7547	3.4791	2.7618	1.0937	1.0937	2.7618	3.4791
C5	1.5367	2.4455	2.5203	2.5203		3.4618	2.7547	2.7547	1.0949	2.7618	3.4791	3.4791	2.7618	1.0937	1.0937
N6	2.6472	1.1756	3.4618	3.4618	3.4618		4.4818	4.4818	4.4818	3.5351	3.5351	3.5351	3.5351	3.5351	3.5351
H7	2.1602	3.3924	1.0949	2.7547	2.7547	4.4818		2.5351	2.5351	1.7784	1.7784	3.1035	3.7596	3.7596	3.1035
H8	2.1602	3.3924	2.7547	1.0949	2.7547	4.4818	2.5351		2.5351	3.7596	3.1035	1.7784	1.7784	3.1035	3.7596
H9	2.1602	3.3924	2.7547	2.7547	1.0949	4.4818	2.5351	2.5351		3.1035	3.7596	3.7596	3.1035	1.7784	1.7784
H10	2.1799	2.7069	1.0937	3.4791	2.7618	3.5351	1.7784	3.7596	3.1035		1.7760	3.7681	4.3279	3.7681	2.5518
H11	2.1799	2.7069	1.0937	2.7618	3.4791	3.5351	1.7784	3.1035	3.7596	1.7760		2.5518	3.7681	4.3279	3.7681
H12	2.1799	2.7069	2.7618	1.0937	3.4791	3.5351	3.1035	1.7784	3.7596	3.7681	2.5518		1.7760	3.7681	4.3279
H13	2.1799	2.7069	3.4791	1.0937	2.7618	3.5351	3.7596	1.7784	3.1035	4.3279	3.7681	1.7760		2.5518	3.7681
H14	2.1799	2.7069	3.4791	2.7618	1.0937	3.5351	3.7596	3.1035	1.7784	3.7681	4.3279	3.7681	2.5518		1.7760
H15	2.1799	2.7069	2.7618	3.4791	1.0937	3.5351	3.1035	3.7596	1.7784	2.5518	3.7681	4.3279	3.7681	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.196
C1	C3	H10	110.817	C1	C3	H11	110.817
C1	C4	H8	109.196	C1	C4	H12	110.817
C1	C4	H13	110.817	C1	C5	H9	109.196
C1	C5	H14	110.817	C1	C5	H15	110.817
C2	C1	C3	108.749	C2	C1	C4	108.749
C2	C1	C5	108.749	C3	C1	C4	110.183
C3	C1	C5	110.183	C4	C1	C5	110.183
H7	C3	H10	108.695	H7	C3	H11	108.695
H8	C4	H12	108.695	H8	C4	H13	108.695
H9	C5	H14	108.695	H9	C5	H15	108.695
H10	C3	H11	108.566	H12	C4	H13	108.566
H14	C5	H15	108.566

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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