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	hartrees
Energy at 0K	-250.254731
Energy at 298.15K	-250.264225
HF Energy	-249.115090
Nuclear repulsion energy	228.747941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3008	28.80
2	A₁	3089	2933	11.27
3	A₁	2212	2100	0.11
4	A₁	1543	1465	13.40
5	A₁	1436	1363	2.62
6	A₁	1290	1224	10.04
7	A₁	914	867	1.10
8	A₁	710	675	0.75
9	A₁	370	351	0.35
10	A₂	3172	3011	0.00
11	A₂	1500	1424	0.00
12	A₂	974	925	0.00
13	A₂	225	214	0.00
14	E	3174	3014	18.36
14	E	3174	3014	18.36
15	E	3165	3005	2.96
15	E	3165	3005	2.96
16	E	3087	2931	13.15
16	E	3087	2931	13.15
17	E	1525	1447	8.05
17	E	1525	1447	8.05
18	E	1509	1433	0.54
18	E	1509	1433	0.54
19	E	1406	1334	8.87
19	E	1406	1334	8.87
20	E	1258	1194	3.55
20	E	1258	1194	3.55
21	E	1062	1009	0.05
21	E	1062	1009	0.05
22	E	966	917	1.09
22	E	966	917	1.09
23	E	576	546	0.02
23	E	576	546	0.02
24	E	358	340	0.23
24	E	358	340	0.23
25	E	291	276	0.05
25	E	291	276	0.05
26	E	183	174	3.70
26	E	183	174	3.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
C2	0.000	0.000	1.177
C3	0.000	1.449	-0.766
C4	1.255	-0.724	-0.766
C5	-1.255	-0.724	-0.766
N6	0.000	0.000	2.346
H7	0.000	1.455	-1.851
H8	1.260	-0.728	-1.851
H9	-1.260	-0.728	-1.851
H10	-0.881	1.973	-0.411
H11	0.881	1.973	-0.411
H12	2.149	-0.223	-0.411
H13	1.268	-1.749	-0.411
H14	-1.268	-1.749	-0.411
H15	-2.149	-0.223	-0.411

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4567	1.5278	1.5278	1.5278	2.6259	2.1412	2.1412	2.1412	2.1644	2.1644	2.1644	2.1644	2.1644	2.1644
C2	1.4567		2.4229	2.4229	2.4229	1.1692	3.3590	3.3590	3.3590	2.6808	2.6808	2.6808	2.6808	2.6808	2.6808
C3	1.5278	2.4229		2.5090	2.5090	3.4321	1.0852	2.7389	2.7389	1.0849	1.0849	2.7457	3.4584	3.4584	2.7457
C4	1.5278	2.4229	2.5090		2.5090	3.4321	2.7389	1.0852	2.7389	3.4584	2.7457	1.0849	1.0849	2.7457	3.4584
C5	1.5278	2.4229	2.5090	2.5090		3.4321	2.7389	2.7389	1.0852	2.7457	3.4584	3.4584	2.7457	1.0849	1.0849
N6	2.6259	1.1692	3.4321	3.4321	3.4321		4.4417	4.4417	4.4417	3.5022	3.5022	3.5022	3.5022	3.5022	3.5022
H7	2.1412	3.3590	1.0852	2.7389	2.7389	4.4417		2.5205	2.5205	1.7659	1.7659	3.0837	3.7351	3.7351	3.0837
H8	2.1412	3.3590	2.7389	1.0852	2.7389	4.4417	2.5205		2.5205	3.7351	3.0837	1.7659	1.7659	3.0837	3.7351
H9	2.1412	3.3590	2.7389	2.7389	1.0852	4.4417	2.5205	2.5205		3.0837	3.7351	3.7351	3.0837	1.7659	1.7659
H10	2.1644	2.6808	1.0849	3.4584	2.7457	3.5022	1.7659	3.7351	3.0837		1.7623	3.7420	4.2978	3.7420	2.5356
H11	2.1644	2.6808	1.0849	2.7457	3.4584	3.5022	1.7659	3.0837	3.7351	1.7623		2.5356	3.7420	4.2978	3.7420
H12	2.1644	2.6808	2.7457	1.0849	3.4584	3.5022	3.0837	1.7659	3.7351	3.7420	2.5356		1.7623	3.7420	4.2978
H13	2.1644	2.6808	3.4584	1.0849	2.7457	3.5022	3.7351	1.7659	3.0837	4.2978	3.7420	1.7623		2.5356	3.7420
H14	2.1644	2.6808	3.4584	2.7457	1.0849	3.5022	3.7351	3.0837	1.7659	3.7420	4.2978	3.7420	2.5356		1.7623
H15	2.1644	2.6808	2.7457	3.4584	1.0849	3.5022	3.0837	3.7351	1.7659	2.5356	3.7420	4.2978	3.7420	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.877
C1	C3	H10	110.732	C1	C3	H11	110.732
C1	C4	H8	108.877	C1	C4	H12	110.732
C1	C4	H13	110.732	C1	C5	H9	108.877
C1	C5	H14	110.732	C1	C5	H15	110.732
C2	C1	C3	108.528	C2	C1	C4	108.528
C2	C1	C5	108.528	C3	C1	C4	110.397
C3	C1	C5	110.397	C4	C1	C5	110.397
H7	C3	H10	108.923	H7	C3	H11	108.923
H8	C4	H12	108.923	H8	C4	H13	108.923
H9	C5	H14	108.923	H9	C5	H15	108.923
H10	C3	H11	108.616	H12	C4	H13	108.616
H14	C5	H15	108.616

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H9N (Propanenitrile, 2,2-dimethyl-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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