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	hartrees
Energy at 0K	-248.229720
Energy at 298.15K	-248.239424
HF Energy	-247.648100
Nuclear repulsion energy	225.124437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3009	38.90
2	A₁	3082	2932	8.03
3	A₁	2127	2023	2.96
4	A₁	1612	1533	14.86
5	A₁	1507	1434	3.18
6	A₁	1322	1257	11.90
7	A₁	890	847	0.65
8	A₁	679	646	1.03
9	A₁	389	370	0.94
10	A₂	3162	3008	0.00
11	A₂	1579	1502	0.00
12	A₂	1033	982	0.00
13	A₂	258	245	0.00
14	E	3166	3012	24.04
14	E	3166	3012	24.04
15	E	3157	3003	3.10
15	E	3157	3003	3.10
16	E	3079	2929	12.64
16	E	3079	2929	12.64
17	E	1599	1521	8.00
17	E	1599	1521	8.00
18	E	1586	1509	0.59
18	E	1586	1509	0.59
19	E	1480	1407	8.25
19	E	1480	1407	8.25
20	E	1276	1214	6.22
20	E	1276	1214	6.22
21	E	1113	1059	0.30
21	E	1113	1059	0.30
22	E	963	916	0.81
22	E	963	916	0.81
23	E	609	579	0.35
23	E	609	579	0.35
24	E	373	355	0.04
24	E	373	355	0.04
25	E	298	283	0.12
25	E	298	283	0.12
26	E	208	197	2.23
26	E	208	197	2.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.275
C2	0.000	0.000	1.204
C3	0.000	1.468	-0.784
C4	1.271	-0.734	-0.784
C5	-1.271	-0.734	-0.784
N6	0.000	0.000	2.393
H7	0.000	1.464	-1.880
H8	1.268	-0.732	-1.880
H9	-1.268	-0.732	-1.880
H10	-0.892	1.995	-0.429
H11	0.892	1.995	-0.429
H12	2.174	-0.225	-0.429
H13	1.282	-1.770	-0.429
H14	-1.282	-1.770	-0.429
H15	-2.174	-0.225	-0.429

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4791	1.5537	1.5537	1.5537	2.6687	2.1718	2.1718	2.1718	2.1910	2.1910	2.1910	2.1910	2.1910	2.1910
C2	1.4791		2.4709	2.4709	2.4709	1.1896	3.4133	3.4133	3.4133	2.7281	2.7281	2.7281	2.7281	2.7281	2.7281
C3	1.5537	2.4709		2.5429	2.5429	3.4999	1.0961	2.7655	2.7655	1.0951	1.0951	2.7784	3.5008	3.5008	2.7784
C4	1.5537	2.4709	2.5429		2.5429	3.4999	2.7655	1.0961	2.7655	3.5008	2.7784	1.0951	1.0951	2.7784	3.5008
C5	1.5537	2.4709	2.5429	2.5429		3.4999	2.7655	2.7655	1.0961	2.7784	3.5008	3.5008	2.7784	1.0951	1.0951
N6	2.6687	1.1896	3.4999	3.4999	3.4999		4.5169	4.5169	4.5169	3.5697	3.5697	3.5697	3.5697	3.5697	3.5697
H7	2.1718	3.4133	1.0961	2.7655	2.7655	4.5169		2.5352	2.5352	1.7841	1.7841	3.1119	3.7691	3.7691	3.1119
H8	2.1718	3.4133	2.7655	1.0961	2.7655	4.5169	2.5352		2.5352	3.7691	3.1119	1.7841	1.7841	3.1119	3.7691
H9	2.1718	3.4133	2.7655	2.7655	1.0961	4.5169	2.5352	2.5352		3.1119	3.7691	3.7691	3.1119	1.7841	1.7841
H10	2.1910	2.7281	1.0951	3.5008	2.7784	3.5697	1.7841	3.7691	3.1119		1.7838	3.7856	4.3480	3.7856	2.5642
H11	2.1910	2.7281	1.0951	2.7784	3.5008	3.5697	1.7841	3.1119	3.7691	1.7838		2.5642	3.7856	4.3480	3.7856
H12	2.1910	2.7281	2.7784	1.0951	3.5008	3.5697	3.1119	1.7841	3.7691	3.7856	2.5642		1.7838	3.7856	4.3480
H13	2.1910	2.7281	3.5008	1.0951	2.7784	3.5697	3.7691	1.7841	3.1119	4.3480	3.7856	1.7838		2.5642	3.7856
H14	2.1910	2.7281	3.5008	2.7784	1.0951	3.5697	3.7691	3.1119	1.7841	3.7856	4.3480	3.7856	2.5642		1.7838
H15	2.1910	2.7281	2.7784	3.5008	1.0951	3.5697	3.1119	3.7691	1.7841	2.5642	3.7856	4.3480	3.7856	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.868
C1	C3	H10	110.420	C1	C3	H11	110.420
C1	C4	H8	108.868	C1	C4	H12	110.420
C1	C4	H13	110.420	C1	C5	H9	108.868
C1	C5	H14	110.420	C1	C5	H15	110.420
C2	C1	C3	109.101	C2	C1	C4	109.101
C2	C1	C5	109.101	C3	C1	C4	109.839
C3	C1	C5	109.839	C4	C1	C5	109.839
H7	C3	H10	109.021	H7	C3	H11	109.021
H8	C4	H12	109.021	H8	C4	H13	109.021
H9	C5	H14	109.021	H9	C5	H15	109.021
H10	C3	H11	109.060	H12	C4	H13	109.060
H14	C5	H15	109.060

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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