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	hartrees
Energy at 0K	-249.870184
Energy at 298.15K	-249.879746
HF Energy	-249.027048
Nuclear repulsion energy	227.062516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3017	34.07
2	A₁	3108	2928	9.52
3	A₁	2204	2077	0.19
4	A₁	1579	1488	14.01
5	A₁	1487	1401	2.92
6	A₁	1325	1248	12.93
7	A₁	924	871	1.00
8	A₁	711	669	1.06
9	A₁	388	365	0.64
10	A₂	3205	3020	0.00
11	A₂	1538	1450	0.00
12	A₂	1003	945	0.00
13	A₂	242	228	0.00
14	E	3208	3023	21.15
14	E	3208	3023	21.15
15	E	3198	3013	2.93
15	E	3198	3013	2.93
16	E	3105	2926	12.23
16	E	3105	2926	12.23
17	E	1562	1472	8.27
17	E	1562	1472	8.27
18	E	1548	1459	0.45
18	E	1548	1459	0.45
19	E	1455	1371	8.42
19	E	1455	1371	8.42
20	E	1288	1213	3.77
20	E	1288	1213	3.77
21	E	1090	1027	0.03
21	E	1090	1027	0.03
22	E	984	927	1.37
22	E	984	927	1.37
23	E	583	549	0.01
23	E	583	549	0.01
24	E	371	350	0.16
24	E	371	350	0.16
25	E	297	280	0.10
25	E	297	280	0.10
26	E	184	173	3.74
26	E	184	173	3.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.283
C2	0.000	0.000	1.187
C3	0.000	1.458	-0.772
C4	1.263	-0.729	-0.772
C5	-1.263	-0.729	-0.772
N6	0.000	0.000	2.368
H7	0.000	1.469	-1.865
H8	1.272	-0.735	-1.865
H9	-1.272	-0.735	-1.865
H10	-0.886	1.990	-0.418
H11	0.886	1.990	-0.418
H12	2.167	-0.228	-0.418
H13	1.280	-1.763	-0.418
H14	-1.280	-1.763	-0.418
H15	-2.167	-0.228	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4693	1.5378	1.5378	1.5378	2.6502	2.1594	2.1594	2.1594	2.1827	2.1827	2.1827	2.1827	2.1827	2.1827
C2	1.4693		2.4417	2.4417	2.4417	1.1809	3.3871	3.3871	3.3871	2.7056	2.7056	2.7056	2.7056	2.7056	2.7056
C3	1.5378	2.4417		2.5250	2.5250	3.4616	1.0932	2.7605	2.7605	1.0928	1.0928	2.7677	3.4836	3.4836	2.7677
C4	1.5378	2.4417	2.5250		2.5250	3.4616	2.7605	1.0932	2.7605	3.4836	2.7677	1.0928	1.0928	2.7677	3.4836
C5	1.5378	2.4417	2.5250	2.5250		3.4616	2.7605	2.7605	1.0932	2.7677	3.4836	3.4836	2.7677	1.0928	1.0928
N6	2.6502	1.1809	3.4616	3.4616	3.4616		4.4805	4.4805	4.4805	3.5361	3.5361	3.5361	3.5361	3.5361	3.5361
H7	2.1594	3.3871	1.0932	2.7605	2.7605	4.4805		2.5447	2.5447	1.7754	1.7754	3.1094	3.7654	3.7654	3.1094
H8	2.1594	3.3871	2.7605	1.0932	2.7605	4.4805	2.5447		2.5447	3.7654	3.1094	1.7754	1.7754	3.1094	3.7654
H9	2.1594	3.3871	2.7605	2.7605	1.0932	4.4805	2.5447	2.5447		3.1094	3.7654	3.7654	3.1094	1.7754	1.7754
H10	2.1827	2.7056	1.0928	3.4836	2.7677	3.5361	1.7754	3.7654	3.1094		1.7724	3.7733	4.3332	3.7733	2.5607
H11	2.1827	2.7056	1.0928	2.7677	3.4836	3.5361	1.7754	3.1094	3.7654	1.7724		2.5607	3.7733	4.3332	3.7733
H12	2.1827	2.7056	2.7677	1.0928	3.4836	3.5361	3.1094	1.7754	3.7654	3.7733	2.5607		1.7724	3.7733	4.3332
H13	2.1827	2.7056	3.4836	1.0928	2.7677	3.5361	3.7654	1.7754	3.1094	4.3332	3.7733	1.7724		2.5607	3.7733
H14	2.1827	2.7056	3.4836	2.7677	1.0928	3.5361	3.7654	3.1094	1.7754	3.7733	4.3332	3.7733	2.5607		1.7724
H15	2.1827	2.7056	2.7677	3.4836	1.0928	3.5361	3.1094	3.7654	1.7754	2.5607	3.7733	4.3332	3.7733	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.154
C1	C3	H10	111.012	C1	C3	H11	111.012
C1	C4	H8	109.154	C1	C4	H12	111.012
C1	C4	H13	111.012	C1	C5	H9	109.154
C1	C5	H14	111.012	C1	C5	H15	111.012
C2	C1	C3	108.559	C2	C1	C4	108.559
C2	C1	C5	108.559	C3	C1	C4	110.368
C3	C1	C5	110.368	C4	C1	C5	110.367
H7	C3	H10	108.611	H7	C3	H11	108.611
H8	C4	H12	108.611	H8	C4	H13	108.611
H9	C5	H14	108.611	H9	C5	H15	108.611
H10	C3	H11	108.377	H12	C4	H13	108.377
H14	C5	H15	108.377

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

using model chemistry: MP2=FULL/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=FULL/6-31G*

States and conformations

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