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	hartrees
Energy at 0K	-250.732547
Energy at 298.15K	-250.741792
HF Energy	-250.732547
Nuclear repulsion energy	226.621045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3009	46.91
2	A₁	3040	2933	16.79
3	A₁	2322	2241	9.44
4	A₁	1529	1475	8.98
5	A₁	1434	1384	0.42
6	A₁	1266	1222	13.44
7	A₁	878	848	0.57
8	A₁	684	660	1.29
9	A₁	357	344	0.48
10	A₂	3122	3013	0.00
11	A₂	1486	1434	0.00
12	A₂	962	929	0.00
13	A₂	205	198	0.00
14	E	3126	3016	30.02
14	E	3126	3016	30.03
15	E	3114	3005	4.81
15	E	3114	3005	4.81
16	E	3036	2929	19.18
16	E	3036	2929	19.15
17	E	1510	1457	5.54
17	E	1510	1457	5.55
18	E	1497	1444	0.39
18	E	1497	1444	0.39
19	E	1400	1351	2.21
19	E	1400	1351	2.20
20	E	1227	1184	4.85
20	E	1227	1184	4.85
21	E	1050	1014	0.13
21	E	1050	1014	0.13
22	E	935	902	0.81
22	E	935	902	0.81
23	E	575	555	0.00
23	E	575	555	0.00
24	E	338	326	0.29
24	E	338	326	0.29
25	E	259	250	0.14
25	E	259	250	0.14
26	E	182	175	3.76
26	E	182	175	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
C2	0.000	0.000	1.194
C3	0.000	1.470	-0.771
C4	1.273	-0.735	-0.771
C5	-1.273	-0.735	-0.771
N6	0.000	0.000	2.355
H7	0.000	1.481	-1.865
H8	1.283	-0.741	-1.865
H9	-1.283	-0.741	-1.865
H10	-0.886	2.004	-0.417
H11	0.886	2.004	-0.417
H12	2.178	-0.234	-0.417
H13	1.292	-1.769	-0.417
H14	-1.292	-1.769	-0.417
H15	-2.178	-0.234	-0.417

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4731	1.5503	1.5503	1.5503	2.6338	2.1702	2.1702	2.1702	2.1954	2.1954	2.1954	2.1954	2.1954	2.1954
C2	1.4731		2.4542	2.4542	2.4542	1.1607	3.3988	3.3988	3.3988	2.7197	2.7197	2.7197	2.7197	2.7197	2.7197
C3	1.5503	2.4542		2.5463	2.5463	3.4543	1.0939	2.7803	2.7803	1.0934	1.0934	2.7886	3.5057	3.5057	2.7886
C4	1.5503	2.4542	2.5463		2.5463	3.4543	2.7803	1.0939	2.7803	3.5057	2.7886	1.0934	1.0934	2.7886	3.5057
C5	1.5503	2.4542	2.5463	2.5463		3.4543	2.7803	2.7803	1.0939	2.7886	3.5057	3.5057	2.7886	1.0934	1.0934
N6	2.6338	1.1607	3.4543	3.4543	3.4543		4.4722	4.4722	4.4722	3.5333	3.5333	3.5333	3.5333	3.5333	3.5333
H7	2.1702	3.3988	1.0939	2.7803	2.7803	4.4722		2.5658	2.5658	1.7761	1.7761	3.1282	3.7859	3.7859	3.1282
H8	2.1702	3.3988	2.7803	1.0939	2.7803	4.4722	2.5658		2.5658	3.7859	3.1282	1.7761	1.7761	3.1282	3.7859
H9	2.1702	3.3988	2.7803	2.7803	1.0939	4.4722	2.5658	2.5658		3.1282	3.7859	3.7859	3.1282	1.7761	1.7761
H10	2.1954	2.7197	1.0934	3.5057	2.7886	3.5333	1.7761	3.7859	3.1282		1.7725	3.7950	4.3569	3.7950	2.5845
H11	2.1954	2.7197	1.0934	2.7886	3.5057	3.5333	1.7761	3.1282	3.7859	1.7725		2.5845	3.7950	4.3569	3.7950
H12	2.1954	2.7197	2.7886	1.0934	3.5057	3.5333	3.1282	1.7761	3.7859	3.7950	2.5845		1.7725	3.7950	4.3569
H13	2.1954	2.7197	3.5057	1.0934	2.7886	3.5333	3.7859	1.7761	3.1282	4.3569	3.7950	1.7725		2.5845	3.7950
H14	2.1954	2.7197	3.5057	2.7886	1.0934	3.5333	3.7859	3.1282	1.7761	3.7950	4.3569	3.7950	2.5845		1.7725
H15	2.1954	2.7197	2.7886	3.5057	1.0934	3.5333	3.1282	3.7859	1.7761	2.5845	3.7950	4.3569	3.7950	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.095
C1	C3	H10	111.108	C1	C3	H11	111.108
C1	C4	H8	109.095	C1	C4	H12	111.108
C1	C4	H13	111.108	C1	C5	H9	109.095
C1	C5	H14	111.108	C1	C5	H15	111.108
C2	C1	C3	108.507	C2	C1	C4	108.507
C2	C1	C5	108.507	C3	C1	C4	110.418
C3	C1	C5	110.418	C4	C1	C5	110.418
H7	C3	H10	108.581	H7	C3	H11	108.581
H8	C4	H12	108.581	H8	C4	H13	108.581
H9	C5	H14	108.581	H9	C5	H15	108.581
H10	C3	H11	108.297	H12	C4	H13	108.297
H14	C5	H15	108.297

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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