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	hartrees
Energy at 0K	-42.758173
Energy at 298.15K	-42.767487
HF Energy	-42.226670
Nuclear repulsion energy	120.645787

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3037	108.37
2	A₁	3030	2928	22.13
3	A₁	2003	1935	3.25
4	A₁	1540	1488	17.20
5	A₁	1468	1419	4.17
6	A₁	1291	1247	17.91
7	A₁	888	858	0.16
8	A₁	668	646	1.82
9	A₁	376	363	0.73
10	A₂	3139	3033	0.00
11	A₂	1509	1458	0.00
12	A₂	998	964	0.00
13	A₂	222	214	0.00
14	E	3146	3040	61.21
14	E	3146	3040	61.21
15	E	3136	3030	7.27
15	E	3136	3030	7.27
16	E	3028	2926	36.18
16	E	3028	2926	36.18
17	E	1530	1479	8.94
17	E	1530	1479	8.94
18	E	1515	1464	1.07
18	E	1515	1464	1.07
19	E	1441	1393	8.58
19	E	1441	1393	8.58
20	E	1265	1223	8.09
20	E	1265	1223	8.09
21	E	1080	1044	0.41
21	E	1080	1044	0.41
22	E	960	927	0.73
22	E	960	927	0.73
23	E	547	529	1.42
23	E	547	529	1.42
24	E	355	343	0.02
24	E	355	343	0.02
25	E	274	265	0.06
25	E	274	265	0.06
26	E	173	167	2.38
26	E	173	167	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.290
C2	0.000	0.000	1.225
C3	0.000	1.491	-0.800
C4	1.291	-0.746	-0.800
C5	-1.291	-0.746	-0.800
N6	0.000	0.000	2.454
H7	0.000	1.493	-1.912
H8	1.293	-0.747	-1.912
H9	-1.293	-0.747	-1.912
H10	-0.902	2.030	-0.441
H11	0.902	2.030	-0.441
H12	2.209	-0.234	-0.441
H13	1.307	-1.796	-0.441
H14	-1.307	-1.796	-0.441
H15	-2.209	-0.234	-0.441

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5159	1.5757	1.5757	1.5757	2.7443	2.2042	2.2042	2.2042	2.2266	2.2266	2.2266	2.2266	2.2266	2.2266
C2	1.5159		2.5152	2.5152	2.5152	1.2284	3.4744	3.4744	3.4744	2.7773	2.7773	2.7773	2.7773	2.7773	2.7773
C3	1.5757	2.5152		2.5825	2.5825	3.5793	1.1116	2.8134	2.8134	1.1102	1.1102	2.8257	3.5556	3.5556	2.8257
C4	1.5757	2.5152	2.5825		2.5825	3.5793	2.8134	1.1116	2.8134	3.5556	2.8257	1.1102	1.1102	2.8257	3.5556
C5	1.5757	2.5152	2.5825	2.5825		3.5793	2.8134	2.8134	1.1116	2.8257	3.5556	3.5556	2.8257	1.1102	1.1102
N6	2.7443	1.2284	3.5793	3.5793	3.5793		4.6139	4.6139	4.6139	3.6494	3.6494	3.6494	3.6494	3.6494	3.6494
H7	2.2042	3.4744	1.1116	2.8134	2.8134	4.6139		2.5864	2.5864	1.8064	1.8064	3.1663	3.8328	3.8328	3.1663
H8	2.2042	3.4744	2.8134	1.1116	2.8134	4.6139	2.5864		2.5864	3.8328	3.1663	1.8064	1.8064	3.1663	3.8328
H9	2.2042	3.4744	2.8134	2.8134	1.1116	4.6139	2.5864	2.5864		3.1663	3.8328	3.8328	3.1663	1.8064	1.8064
H10	2.2266	2.7773	1.1102	3.5556	2.8257	3.6494	1.8064	3.8328	3.1663		1.8036	3.8477	4.4182	3.8477	2.6146
H11	2.2266	2.7773	1.1102	2.8257	3.5556	3.6494	1.8064	3.1663	3.8328	1.8036		2.6146	3.8477	4.4182	3.8477
H12	2.2266	2.7773	2.8257	1.1102	3.5556	3.6494	3.1663	1.8064	3.8328	3.8477	2.6146		1.8036	3.8477	4.4182
H13	2.2266	2.7773	3.5556	1.1102	2.8257	3.6494	3.8328	1.8064	3.1663	4.4182	3.8477	1.8036		2.6146	3.8477
H14	2.2266	2.7773	3.5556	2.8257	1.1102	3.6494	3.8328	3.1663	1.8064	3.8477	4.4182	3.8477	2.6146		1.8036
H15	2.2266	2.7773	2.8257	3.5556	1.1102	3.6494	3.1663	3.8328	1.8064	2.6146	3.8477	4.4182	3.8477	1.8036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.990
C1	C3	H10	110.795	C1	C3	H11	110.795
C1	C4	H8	108.990	C1	C4	H12	110.795
C1	C4	H13	110.795	C1	C5	H9	108.990
C1	C5	H14	110.795	C1	C5	H15	110.795
C2	C1	C3	108.873	C2	C1	C4	108.873
C2	C1	C5	108.873	C3	C1	C4	110.062
C3	C1	C5	110.062	C4	C1	C5	110.062
H7	C3	H10	108.789	H7	C3	H11	108.789
H8	C4	H12	108.789	H8	C4	H13	108.789
H9	C5	H14	108.789	H9	C5	H15	108.789
H10	C3	H11	108.638	H12	C4	H13	108.638
H14	C5	H15	108.638

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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