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	hartrees
Energy at 0K	-250.363411
Energy at 298.15K	-250.372593
Nuclear repulsion energy	225.430301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3048	31.85
2	A₁	2979	2961	13.38
3	A₁	2262	2249	7.72
4	A₁	1442	1433	10.58
5	A₁	1358	1350	1.06
6	A₁	1220	1213	15.13
7	A₁	867	862	1.42
8	A₁	685	681	0.66
9	A₁	363	361	0.54
10	A₂	3070	3053	0.00
11	A₂	1392	1384	0.00
12	A₂	922	916	0.00
13	A₂	205	204	0.00
14	E	3073	3055	21.59
14	E	3073	3055	21.59
15	E	3062	3044	3.00
15	E	3062	3044	3.00
16	E	2974	2957	15.59
16	E	2974	2957	15.61
17	E	1420	1412	6.85
17	E	1420	1412	6.85
18	E	1404	1396	0.48
18	E	1404	1396	0.48
19	E	1325	1318	4.97
19	E	1325	1318	4.97
20	E	1187	1180	7.00
20	E	1187	1180	7.00
21	E	1004	998	0.04
21	E	1004	998	0.04
22	E	913	908	1.40
22	E	913	908	1.40
23	E	561	558	0.12
23	E	561	558	0.12
24	E	344	342	0.12
24	E	344	342	0.12
25	E	263	262	0.09
25	E	263	262	0.09
26	E	177	176	2.68
26	E	177	176	2.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.283
C2	0.000	0.000	1.197
C3	0.000	1.466	-0.774
C4	1.270	-0.733	-0.774
C5	-1.270	-0.733	-0.774
N6	0.000	0.000	2.372
H7	0.000	1.483	-1.883
H8	1.285	-0.742	-1.883
H9	-1.285	-0.742	-1.883
H10	-0.897	2.008	-0.417
H11	0.897	2.008	-0.417
H12	2.187	-0.227	-0.417
H13	1.290	-1.781	-0.417
H14	-1.290	-1.781	-0.417
H15	-2.187	-0.227	-0.417

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4795	1.5462	1.5462	1.5462	2.6544	2.1822	2.1822	2.1822	2.2032	2.2032	2.2032	2.2032	2.2032	2.2032
C2	1.4795		2.4566	2.4566	2.4566	1.1749	3.4186	3.4186	3.4186	2.7276	2.7276	2.7276	2.7276	2.7276	2.7276
C3	1.5462	2.4566		2.5391	2.5391	3.4709	1.1090	2.7845	2.7845	1.1076	1.1076	2.7888	3.5121	3.5121	2.7888
C4	1.5462	2.4566	2.5391		2.5391	3.4709	2.7845	1.1090	2.7845	3.5121	2.7888	1.1076	1.1076	2.7888	3.5121
C5	1.5462	2.4566	2.5391	2.5391		3.4709	2.7845	2.7845	1.1090	2.7888	3.5121	3.5121	2.7888	1.1076	1.1076
N6	2.6544	1.1749	3.4709	3.4709	3.4709		4.5061	4.5061	4.5061	3.5514	3.5514	3.5514	3.5514	3.5514	3.5514
H7	2.1822	3.4186	1.1090	2.7845	2.7845	4.5061		2.5692	2.5692	1.7974	1.7974	3.1399	3.8040	3.8040	3.1399
H8	2.1822	3.4186	2.7845	1.1090	2.7845	4.5061	2.5692		2.5692	3.8040	3.1399	1.7974	1.7974	3.1399	3.8040
H9	2.1822	3.4186	2.7845	2.7845	1.1090	4.5061	2.5692	2.5692		3.1399	3.8040	3.8040	3.1399	1.7974	1.7974
H10	2.2032	2.7276	1.1076	3.5121	2.7888	3.5514	1.7974	3.8040	3.1399		1.7949	3.8090	4.3748	3.8090	2.5799
H11	2.2032	2.7276	1.1076	2.7888	3.5121	3.5514	1.7974	3.1399	3.8040	1.7949		2.5799	3.8090	4.3748	3.8090
H12	2.2032	2.7276	2.7888	1.1076	3.5121	3.5514	3.1399	1.7974	3.8040	3.8090	2.5799		1.7949	3.8090	4.3748
H13	2.2032	2.7276	3.5121	1.1076	2.7888	3.5514	3.8040	1.7974	3.1399	4.3748	3.8090	1.7949		2.5799	3.8090
H14	2.2032	2.7276	3.5121	2.7888	1.1076	3.5514	3.8040	3.1399	1.7974	3.8090	4.3748	3.8090	2.5799		1.7949
H15	2.2032	2.7276	2.7888	3.5121	1.1076	3.5514	3.1399	3.8040	1.7974	2.5799	3.8090	4.3748	3.8090	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.442
C1	C3	H10	111.165	C1	C3	H11	111.165
C1	C4	H8	109.442	C1	C4	H12	111.165
C1	C4	H13	111.165	C1	C5	H9	109.442
C1	C5	H14	111.165	C1	C5	H15	111.165
C2	C1	C3	108.543	C2	C1	C4	108.543
C2	C1	C5	108.543	C3	C1	C4	110.383
C3	C1	C5	110.383	C4	C1	C5	110.383
H7	C3	H10	108.368	H7	C3	H11	108.368
H8	C4	H12	108.368	H8	C4	H13	108.368
H9	C5	H14	108.368	H9	C5	H15	108.368
H10	C3	H11	108.246	H12	C4	H13	108.246
H14	C5	H15	108.246

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

using model chemistry: PBEPBE/cc-pVDZ

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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Number	Element	Mulliken
1	C	-0.359
2	C	0.020
3	C	0.034
4	C	0.034
5	C	0.034
6	N	-0.123
7	H	0.033
8	H	0.033
9	H	0.033
10	H	0.043
11	H	0.043
12	H	0.043
13	H	0.043
14	H	0.043
15	H	0.043

<r²>	170.120
(<r²>)^1/2	13.043

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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