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	hartrees
Energy at 0K	-249.119710
Energy at 298.15K	-249.129558
Nuclear repulsion energy	228.438276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	2948	70.40
2	A₁	3174	2889	16.42
3	A₁	2574	2343	18.51
4	A₁	1637	1490	10.08
5	A₁	1563	1423	1.82
6	A₁	1377	1253	20.28
7	A₁	936	852	0.21
8	A₁	721	656	3.34
9	A₁	402	366	0.75
10	A₂	3236	2945	0.00
11	A₂	1597	1453	0.00
12	A₂	1054	960	0.00
13	A₂	229	208	0.00
14	E	3243	2951	44.46
14	E	3243	2951	44.46
15	E	3231	2940	2.83
15	E	3231	2940	2.83
16	E	3166	2881	21.85
16	E	3166	2881	21.85
17	E	1620	1474	7.11
17	E	1620	1474	7.11
18	E	1606	1462	0.25
18	E	1606	1462	0.25
19	E	1531	1393	4.53
19	E	1531	1393	4.53
20	E	1345	1224	4.07
20	E	1345	1224	4.07
21	E	1147	1044	0.14
21	E	1147	1044	0.14
22	E	1013	922	0.83
22	E	1013	922	0.83
23	E	641	584	0.12
23	E	641	584	0.12
24	E	384	349	0.51
24	E	384	349	0.51
25	E	293	267	0.11
25	E	293	267	0.11
26	E	207	188	5.23
26	E	207	188	5.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.200
C3	0.000	1.457	-0.766
C4	1.262	-0.728	-0.766
C5	-1.262	-0.728	-0.766
N6	0.000	0.000	2.328
H7	0.000	1.477	-1.849
H8	1.279	-0.739	-1.849
H9	-1.279	-0.739	-1.849
H10	-0.877	1.984	-0.414
H11	0.877	1.984	-0.414
H12	2.157	-0.233	-0.414
H13	1.280	-1.752	-0.414
H14	-1.280	-1.752	-0.414
H15	-2.157	-0.233	-0.414

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4815	1.5351	1.5351	1.5351	2.6095	2.1538	2.1538	2.1538	2.1735	2.1735	2.1735	2.1735	2.1735	2.1735
C2	1.4815		2.4467	2.4467	2.4467	1.1280	3.3879	3.3879	3.3879	2.7039	2.7039	2.7039	2.7039	2.7039	2.7039
C3	1.5351	2.4467		2.5230	2.5230	3.4196	1.0833	2.7621	2.7621	1.0823	1.0823	2.7623	3.4721	3.4721	2.7623
C4	1.5351	2.4467	2.5230		2.5230	3.4196	2.7621	1.0833	2.7621	3.4721	2.7623	1.0823	1.0823	2.7623	3.4721
C5	1.5351	2.4467	2.5230	2.5230		3.4196	2.7621	2.7621	1.0833	2.7623	3.4721	3.4721	2.7623	1.0823	1.0823
N6	2.6095	1.1280	3.4196	3.4196	3.4196		4.4304	4.4304	4.4304	3.4963	3.4963	3.4963	3.4963	3.4963	3.4963
H7	2.1538	3.3879	1.0833	2.7621	2.7621	4.4304		2.5587	2.5587	1.7566	1.7566	3.1042	3.7581	3.7581	3.1042
H8	2.1538	3.3879	2.7621	1.0833	2.7621	4.4304	2.5587		2.5587	3.7581	3.1042	1.7566	1.7566	3.1042	3.7581
H9	2.1538	3.3879	2.7621	2.7621	1.0833	4.4304	2.5587	2.5587		3.1042	3.7581	3.7581	3.1042	1.7566	1.7566
H10	2.1735	2.7039	1.0823	3.4721	2.7623	3.4963	1.7566	3.7581	3.1042		1.7538	3.7576	4.3139	3.7576	2.5600
H11	2.1735	2.7039	1.0823	2.7623	3.4721	3.4963	1.7566	3.1042	3.7581	1.7538		2.5600	3.7576	4.3139	3.7576
H12	2.1735	2.7039	2.7623	1.0823	3.4721	3.4963	3.1042	1.7566	3.7581	3.7576	2.5600		1.7538	3.7576	4.3139
H13	2.1735	2.7039	3.4721	1.0823	2.7623	3.4963	3.7581	1.7566	3.1042	4.3139	3.7576	1.7538		2.5600	3.7576
H14	2.1735	2.7039	3.4721	2.7623	1.0823	3.4963	3.7581	3.1042	1.7566	3.7576	4.3139	3.7576	2.5600		1.7538
H15	2.1735	2.7039	2.7623	3.4721	1.0823	3.4963	3.1042	3.7581	1.7566	2.5600	3.7576	4.3139	3.7576	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.479
C1	C3	H10	111.103	C1	C3	H11	111.103
C1	C4	H8	109.479	C1	C4	H12	111.102
C1	C4	H13	111.103	C1	C5	H9	109.479
C1	C5	H14	111.103	C1	C5	H15	111.102
C2	C1	C3	108.391	C2	C1	C4	108.391
C2	C1	C5	108.391	C3	C1	C4	110.529
C3	C1	C5	110.529	C4	C1	C5	110.529
H7	C3	H10	108.417	H7	C3	H11	108.417
H8	C4	H12	108.416	H8	C4	H13	108.417
H9	C5	H14	108.417	H9	C5	H15	108.416
H10	C3	H11	108.241	H12	C4	H13	108.241
H14	C5	H15	108.241

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

using model chemistry: HF/cc-pVTZ

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	CHELPG	AIM	ESP
1	C	0.008	0.560	0.239	0.569
2	C	-0.070	0.215	1.078	0.255
3	C	-0.286	-0.331	0.169	-0.514
4	C	-0.286	-0.299	0.169	-0.530
5	C	-0.286	-0.299	0.169	-0.530
6	N	-0.113	-0.488	-1.510	-0.491
7	H	0.106	0.074	-0.044	0.134
8	H	0.106	0.067	-0.044	0.139
9	H	0.106	0.067	-0.044	0.139
10	H	0.119	0.078	-0.033	0.135
11	H	0.119	0.078	-0.033	0.135
12	H	0.119	0.070	-0.033	0.140
13	H	0.119	0.069	-0.033	0.139
14	H	0.119	0.069	-0.033	0.139
15	H	0.119	0.070	-0.033	0.140

	x	y	z	Total
	0.000	0.000	-4.290	4.290
CHELPG
AIM	0.001	2.771	0.000	2.771
ESP	0.005	-4.300	0.000	4.300

<r²>	167.299
(<r²>)^1/2	12.934

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

using model chemistry: HF/cc-pVTZ

States and conformations

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