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	hartrees
Energy at 0K	-249.335827
Energy at 298.15K	-249.345405
Nuclear repulsion energy	226.170476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3011	39.22
2	A₁	3060	2944	10.38
3	A₁	2337	2248	3.67
4	A₁	1579	1519	15.95
5	A₁	1477	1421	2.85
6	A₁	1294	1245	18.68
7	A₁	886	852	1.01
8	A₁	685	659	1.28
9	A₁	382	368	1.14
10	A₂	3130	3011	0.00
11	A₂	1542	1483	0.00
12	A₂	1010	972	0.00
13	A₂	230	221	0.00
14	E	3134	3015	26.61
14	E	3134	3015	26.61
15	E	3123	3004	2.90
15	E	3123	3004	2.90
16	E	3054	2938	13.93
16	E	3054	2938	13.94
17	E	1565	1505	9.56
17	E	1565	1505	9.56
18	E	1549	1490	0.93
18	E	1549	1490	0.93
19	E	1448	1393	10.03
19	E	1448	1393	10.03
20	E	1248	1200	8.20
20	E	1248	1200	8.21
21	E	1085	1044	0.22
21	E	1085	1044	0.22
22	E	949	913	1.16
22	E	949	913	1.16
23	E	623	599	0.23
23	E	623	599	0.23
24	E	362	348	0.04
24	E	362	348	0.04
25	E	277	266	0.17
25	E	277	266	0.17
26	E	210	202	2.27
26	E	210	202	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.272
C2	0.000	0.000	1.198
C3	0.000	1.468	-0.775
C4	1.271	-0.734	-0.775
C5	-1.271	-0.734	-0.775
N6	0.000	0.000	2.363
H7	0.000	1.470	-1.871
H8	1.273	-0.735	-1.871
H9	-1.273	-0.735	-1.871
H10	-0.890	1.996	-0.421
H11	0.890	1.996	-0.421
H12	2.174	-0.227	-0.421
H13	1.283	-1.769	-0.421
H14	-1.283	-1.769	-0.421
H15	-2.174	-0.227	-0.421

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4694	1.5520	1.5520	1.5520	2.6343	2.1719	2.1719	2.1719	2.1908	2.1908	2.1908	2.1908	2.1908	2.1908
C2	1.4694		2.4593	2.4593	2.4593	1.1649	3.4024	3.4024	3.4024	2.7197	2.7197	2.7197	2.7197	2.7197	2.7197
C3	1.5520	2.4593		2.5426	2.5426	3.4644	1.0955	2.7698	2.7698	1.0944	1.0944	2.7792	3.5003	3.5003	2.7792
C4	1.5520	2.4593	2.5426		2.5426	3.4644	2.7698	1.0955	2.7698	3.5003	2.7792	1.0944	1.0944	2.7792	3.5003
C5	1.5520	2.4593	2.5426	2.5426		3.4644	2.7698	2.7698	1.0955	2.7792	3.5003	3.5003	2.7792	1.0944	1.0944
N6	2.6343	1.1649	3.4644	3.4644	3.4644		4.4814	4.4814	4.4814	3.5390	3.5390	3.5390	3.5390	3.5390	3.5390
H7	2.1719	3.4024	1.0955	2.7698	2.7698	4.4814		2.5453	2.5453	1.7814	1.7814	3.1156	3.7736	3.7736	3.1156
H8	2.1719	3.4024	2.7698	1.0955	2.7698	4.4814	2.5453		2.5453	3.7736	3.1156	1.7814	1.7814	3.1156	3.7736
H9	2.1719	3.4024	2.7698	2.7698	1.0955	4.4814	2.5453	2.5453		3.1156	3.7736	3.7736	3.1156	1.7814	1.7814
H10	2.1908	2.7197	1.0944	3.5003	2.7792	3.5390	1.7814	3.7736	3.1156		1.7809	3.7858	4.3478	3.7858	2.5669
H11	2.1908	2.7197	1.0944	2.7792	3.5003	3.5390	1.7814	3.1156	3.7736	1.7809		2.5669	3.7858	4.3478	3.7858
H12	2.1908	2.7197	2.7792	1.0944	3.5003	3.5390	3.1156	1.7814	3.7736	3.7858	2.5669		1.7809	3.7858	4.3478
H13	2.1908	2.7197	3.5003	1.0944	2.7792	3.5390	3.7736	1.7814	3.1156	4.3478	3.7858	1.7809		2.5669	3.7858
H14	2.1908	2.7197	3.5003	2.7792	1.0944	3.5390	3.7736	3.1156	1.7814	3.7858	4.3478	3.7858	2.5669		1.7809
H15	2.1908	2.7197	2.7792	3.5003	1.0944	3.5390	3.1156	3.7736	1.7814	2.5669	3.7858	4.3478	3.7858	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.025
C1	C3	H10	110.563	C1	C3	H11	110.563
C1	C4	H8	109.025	C1	C4	H12	110.563
C1	C4	H13	110.563	C1	C5	H9	109.025
C1	C5	H14	110.563	C1	C5	H15	110.563
C2	C1	C3	108.942	C2	C1	C4	108.942
C2	C1	C5	108.942	C3	C1	C4	109.996
C3	C1	C5	109.996	C4	C1	C5	109.996
H7	C3	H10	108.871	H7	C3	H11	108.871
H8	C4	H12	108.871	H8	C4	H13	108.871
H9	C5	H14	108.871	H9	C5	H15	108.871
H10	C3	H11	108.909	H12	C4	H13	108.909
H14	C5	H15	108.909

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

using model chemistry: B3LYP/3-21G*

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	-0.267
2	C	0.410
3	C	-0.491
4	C	-0.491
5	C	-0.491
6	N	-0.485
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.205
11	H	0.205
12	H	0.205
13	H	0.205
14	H	0.205
15	H	0.205

<r²>	169.324
(<r²>)^1/2	13.012

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

using model chemistry: B3LYP/3-21G*

States and conformations

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