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	hartrees
Energy at 0K	-43.196295
Energy at 298.15K	-43.205717
HF Energy	-42.369993
Nuclear repulsion energy	123.170611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3016	51.71
2	A₁	3064	2920	14.66
3	A₁	2125	2025	0.19
4	A₁	1555	1481	15.44
5	A₁	1466	1397	3.21
6	A₁	1295	1234	12.90
7	A₁	908	865	0.26
8	A₁	696	663	1.46
9	A₁	377	359	0.45
10	A₂	3168	3019	0.00
11	A₂	1511	1440	0.00
12	A₂	984	938	0.00
13	A₂	219	209	0.00
14	E	3172	3022	32.08
14	E	3172	3022	32.08
15	E	3160	3011	3.46
15	E	3160	3011	3.46
16	E	3060	2916	19.17
16	E	3060	2916	19.17
17	E	1539	1466	8.56
17	E	1539	1466	8.56
18	E	1520	1448	0.59
18	E	1520	1448	0.59
19	E	1436	1368	9.50
19	E	1436	1368	9.50
20	E	1271	1211	4.01
20	E	1271	1211	4.01
21	E	1076	1025	0.18
21	E	1076	1025	0.18
22	E	971	925	0.78
22	E	971	925	0.78
23	E	563	536	0.55
23	E	563	536	0.55
24	E	363	346	0.17
24	E	363	346	0.17
25	E	289	275	0.08
25	E	289	275	0.08
26	E	173	165	3.11
26	E	173	165	3.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.231
C2	0.000	0.000	1.254
C3	0.000	1.463	-0.721
C4	1.267	-0.731	-0.721
C5	-1.267	-0.731	-0.721
N6	0.000	0.000	2.441
H7	0.000	1.476	-1.817
H8	1.278	-0.738	-1.817
H9	-1.278	-0.738	-1.817
H10	-0.889	1.995	-0.365
H11	0.889	1.995	-0.365
H12	2.172	-0.228	-0.365
H13	1.283	-1.767	-0.365
H14	-1.283	-1.767	-0.365
H15	-2.172	-0.228	-0.365

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4850	1.5427	1.5427	1.5427	2.6727	2.1668	2.1668	2.1668	2.1877	2.1877	2.1877	2.1877	2.1877	2.1877
C2	1.4850		2.4576	2.4576	2.4576	1.1876	3.4075	3.4075	3.4075	2.7181	2.7181	2.7181	2.7181	2.7181	2.7181
C3	1.5427	2.4576		2.5339	2.5339	3.4844	1.0964	2.7715	2.7715	1.0951	1.0951	2.7751	3.4936	3.4936	2.7751
C4	1.5427	2.4576	2.5339		2.5339	3.4844	2.7715	1.0964	2.7715	3.4936	2.7751	1.0951	1.0951	2.7751	3.4936
C5	1.5427	2.4576	2.5339	2.5339		3.4844	2.7715	2.7715	1.0964	2.7751	3.4936	3.4936	2.7751	1.0951	1.0951
N6	2.6727	1.1876	3.4844	3.4844	3.4844		4.5073	4.5073	4.5073	3.5557	3.5557	3.5557	3.5557	3.5557	3.5557
H7	2.1668	3.4075	1.0964	2.7715	2.7715	4.5073		2.5569	2.5569	1.7799	1.7799	3.1191	3.7781	3.7781	3.1191
H8	2.1668	3.4075	2.7715	1.0964	2.7715	4.5073	2.5569		2.5569	3.7781	3.1191	1.7799	1.7799	3.1191	3.7781
H9	2.1668	3.4075	2.7715	2.7715	1.0964	4.5073	2.5569	2.5569		3.1191	3.7781	3.7781	3.1191	1.7799	1.7799
H10	2.1877	2.7181	1.0951	3.4936	2.7751	3.5557	1.7799	3.7781	3.1191		1.7774	3.7821	4.3434	3.7821	2.5659
H11	2.1877	2.7181	1.0951	2.7751	3.4936	3.5557	1.7799	3.1191	3.7781	1.7774		2.5659	3.7821	4.3434	3.7821
H12	2.1877	2.7181	2.7751	1.0951	3.4936	3.5557	3.1191	1.7799	3.7781	3.7821	2.5659		1.7774	3.7821	4.3434
H13	2.1877	2.7181	3.4936	1.0951	2.7751	3.5557	3.7781	1.7799	3.1191	4.3434	3.7821	1.7774		2.5659	3.7821
H14	2.1877	2.7181	3.4936	2.7751	1.0951	3.5557	3.7781	3.1191	1.7799	3.7821	4.3434	3.7821	2.5659		1.7774
H15	2.1877	2.7181	2.7751	3.4936	1.0951	3.5557	3.1191	3.7781	1.7799	2.5659	3.7821	4.3434	3.7821	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.202
C1	C3	H10	110.923	C1	C3	H11	110.923
C1	C4	H8	109.202	C1	C4	H12	110.922
C1	C4	H13	110.922	C1	C5	H9	109.202
C1	C5	H14	110.922	C1	C5	H15	110.922
C2	C1	C3	108.507	C2	C1	C4	108.507
C2	C1	C5	108.507	C3	C1	C4	110.418
C3	C1	C5	110.418	C4	C1	C5	110.418
H7	C3	H10	108.618	H7	C3	H11	108.618
H8	C4	H12	108.618	H8	C4	H13	108.618
H9	C5	H14	108.618	H9	C5	H15	108.618
H10	C3	H11	108.496	H12	C4	H13	108.496
H14	C5	H15	108.496

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

using model chemistry: MP2/CEP-121G*

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-121G*

States and conformations

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