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	hartrees
Energy at 0K	-249.933781
Energy at 298.15K	-249.943315
HF Energy	-249.075715
Nuclear repulsion energy	226.950725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3015	39.70
2	A₁	3078	2925	11.25
3	A₁	2181	2073	0.19
4	A₁	1558	1480	17.73
5	A₁	1464	1392	4.64
6	A₁	1305	1240	13.13
7	A₁	916	870	0.89
8	A₁	706	671	1.06
9	A₁	384	365	0.55
10	A₂	3175	3017	0.00
11	A₂	1510	1435	0.00
12	A₂	989	940	0.00
13	A₂	232	220	0.00
14	E	3178	3020	24.42
14	E	3178	3020	24.42
15	E	3168	3011	2.72
15	E	3168	3011	2.72
16	E	3075	2922	15.00
16	E	3075	2922	15.00
17	E	1538	1462	10.74
17	E	1538	1462	10.74
18	E	1521	1446	0.57
18	E	1521	1446	0.57
19	E	1433	1361	12.89
19	E	1433	1361	12.89
20	E	1269	1206	4.37
20	E	1269	1206	4.37
21	E	1077	1024	0.05
21	E	1077	1024	0.05
22	E	974	925	1.28
22	E	974	925	1.28
23	E	578	549	0.10
23	E	578	549	0.10
24	E	368	350	0.17
24	E	368	350	0.17
25	E	296	281	0.07
25	E	296	281	0.07
26	E	182	173	3.47
26	E	182	173	3.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.282
C2	0.000	0.000	1.188
C3	0.000	1.461	-0.772
C4	1.265	-0.731	-0.772
C5	-1.265	-0.731	-0.772
N6	0.000	0.000	2.365
H7	0.000	1.474	-1.865
H8	1.277	-0.737	-1.865
H9	-1.277	-0.737	-1.865
H10	-0.886	1.994	-0.417
H11	0.886	1.994	-0.417
H12	2.169	-0.230	-0.417
H13	1.284	-1.764	-0.417
H14	-1.284	-1.764	-0.417
H15	-2.169	-0.230	-0.417

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4707	1.5411	1.5411	1.5411	2.6471	2.1629	2.1629	2.1629	2.1857	2.1857	2.1857	2.1857	2.1857	2.1857
C2	1.4707		2.4450	2.4450	2.4450	1.1764	3.3906	3.3906	3.3906	2.7088	2.7088	2.7088	2.7088	2.7088	2.7088
C3	1.5411	2.4450		2.5309	2.5309	3.4604	1.0930	2.7673	2.7673	1.0926	1.0926	2.7733	3.4893	3.4893	2.7733
C4	1.5411	2.4450	2.5309		2.5309	3.4604	2.7673	1.0930	2.7673	3.4893	2.7733	1.0926	1.0926	2.7733	3.4893
C5	1.5411	2.4450	2.5309	2.5309		3.4604	2.7673	2.7673	1.0930	2.7733	3.4893	3.4893	2.7733	1.0926	1.0926
N6	2.6471	1.1764	3.4604	3.4604	3.4604		4.4792	4.4792	4.4792	3.5354	3.5354	3.5354	3.5354	3.5354	3.5354
H7	2.1629	3.3906	1.0930	2.7673	2.7673	4.4792		2.5537	2.5537	1.7747	1.7747	3.1154	3.7722	3.7722	3.1154
H8	2.1629	3.3906	2.7673	1.0930	2.7673	4.4792	2.5537		2.5537	3.7722	3.1154	1.7747	1.7747	3.1154	3.7722
H9	2.1629	3.3906	2.7673	2.7673	1.0930	4.4792	2.5537	2.5537		3.1154	3.7722	3.7722	3.1154	1.7747	1.7747
H10	2.1857	2.7088	1.0926	3.4893	2.7733	3.5354	1.7747	3.7722	3.1154		1.7715	3.7785	4.3388	3.7785	2.5673
H11	2.1857	2.7088	1.0926	2.7733	3.4893	3.5354	1.7747	3.1154	3.7722	1.7715		2.5673	3.7785	4.3388	3.7785
H12	2.1857	2.7088	2.7733	1.0926	3.4893	3.5354	3.1154	1.7747	3.7722	3.7785	2.5673		1.7715	3.7785	4.3388
H13	2.1857	2.7088	3.4893	1.0926	2.7733	3.5354	3.7722	1.7747	3.1154	4.3388	3.7785	1.7715		2.5673	3.7785
H14	2.1857	2.7088	3.4893	2.7733	1.0926	3.5354	3.7722	3.1154	1.7747	3.7785	4.3388	3.7785	2.5673		1.7715
H15	2.1857	2.7088	2.7733	3.4893	1.0926	3.5354	3.1154	3.7722	1.7747	2.5673	3.7785	4.3388	3.7785	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.214
C1	C3	H10	111.034	C1	C3	H11	111.034
C1	C4	H8	109.214	C1	C4	H12	111.034
C1	C4	H13	111.034	C1	C5	H9	109.214
C1	C5	H14	111.034	C1	C5	H15	111.034
C2	C1	C3	108.524	C2	C1	C4	108.524
C2	C1	C5	108.524	C3	C1	C4	110.402
C3	C1	C5	110.402	C4	C1	C5	110.402
H7	C3	H10	108.582	H7	C3	H11	108.582
H8	C4	H12	108.582	H8	C4	H13	108.582
H9	C5	H14	108.582	H9	C5	H15	108.582
H10	C3	H11	108.327	H12	C4	H13	108.327
H14	C5	H15	108.327

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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