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	hartrees
Energy at 0K	-249.876221
Energy at 298.15K	-249.885785
HF Energy	-249.030746
Nuclear repulsion energy	226.989442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	2995	40.23
2	A₁	3109	2918	9.77
3	A₁	2439	2289	3.83
4	A₁	1577	1480	13.55
5	A₁	1493	1401	3.43
6	A₁	1332	1250	16.63
7	A₁	922	866	0.18
8	A₁	713	669	1.92
9	A₁	389	365	0.68
10	A₂	3193	2997	0.00
11	A₂	1537	1443	0.00
12	A₂	1003	941	0.00
13	A₂	237	222	0.00
14	E	3196	3000	24.71
14	E	3196	3000	24.71
15	E	3187	2991	2.90
15	E	3187	2991	2.90
16	E	3104	2914	13.45
16	E	3104	2914	13.45
17	E	1561	1465	8.02
17	E	1561	1465	8.02
18	E	1547	1452	0.41
18	E	1547	1452	0.41
19	E	1462	1372	8.92
19	E	1462	1372	8.92
20	E	1295	1216	3.93
20	E	1295	1216	3.93
21	E	1092	1025	0.05
21	E	1092	1025	0.05
22	E	984	924	1.19
22	E	984	924	1.19
23	E	592	556	0.00
23	E	592	556	0.00
24	E	372	349	0.24
24	E	372	349	0.24
25	E	291	273	0.12
25	E	291	273	0.12
26	E	186	175	4.17
26	E	186	175	4.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.282
C2	0.000	0.000	1.200
C3	0.000	1.457	-0.773
C4	1.262	-0.728	-0.773
C5	-1.262	-0.728	-0.773
N6	0.000	0.000	2.359
H7	0.000	1.470	-1.867
H8	1.273	-0.735	-1.867
H9	-1.273	-0.735	-1.867
H10	-0.888	1.988	-0.418
H11	0.888	1.988	-0.418
H12	2.166	-0.226	-0.418
H13	1.278	-1.763	-0.418
H14	-1.278	-1.763	-0.418
H15	-2.166	-0.226	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4817	1.5372	1.5372	1.5372	2.6416	2.1617	2.1617	2.1617	2.1818	2.1818	2.1818	2.1818	2.1818	2.1818
C2	1.4817		2.4520	2.4520	2.4520	1.1599	3.4009	3.4009	3.4009	2.7125	2.7125	2.7125	2.7125	2.7125	2.7125
C3	1.5372	2.4520		2.5233	2.5233	3.4544	1.0948	2.7608	2.7608	1.0937	1.0937	2.7654	3.4823	3.4823	2.7654
C4	1.5372	2.4520	2.5233		2.5233	3.4544	2.7608	1.0948	2.7608	3.4823	2.7654	1.0937	1.0937	2.7654	3.4823
C5	1.5372	2.4520	2.5233	2.5233		3.4544	2.7608	2.7608	1.0948	2.7654	3.4823	3.4823	2.7654	1.0937	1.0937
N6	2.6416	1.1599	3.4544	3.4544	3.4544		4.4751	4.4751	4.4751	3.5292	3.5292	3.5292	3.5292	3.5292	3.5292
H7	2.1617	3.4009	1.0948	2.7608	2.7608	4.4751		2.5456	2.5456	1.7771	1.7771	3.1090	3.7662	3.7662	3.1090
H8	2.1617	3.4009	2.7608	1.0948	2.7608	4.4751	2.5456		2.5456	3.7662	3.1090	1.7771	1.7771	3.1090	3.7662
H9	2.1617	3.4009	2.7608	2.7608	1.0948	4.4751	2.5456	2.5456		3.1090	3.7662	3.7662	3.1090	1.7771	1.7771
H10	2.1818	2.7125	1.0937	3.4823	2.7654	3.5292	1.7771	3.7662	3.1090		1.7750	3.7716	4.3316	3.7716	2.5566
H11	2.1818	2.7125	1.0937	2.7654	3.4823	3.5292	1.7771	3.1090	3.7662	1.7750		2.5566	3.7716	4.3316	3.7716
H12	2.1818	2.7125	2.7654	1.0937	3.4823	3.5292	3.1090	1.7771	3.7662	3.7716	2.5566		1.7750	3.7716	4.3316
H13	2.1818	2.7125	3.4823	1.0937	2.7654	3.5292	3.7662	1.7771	3.1090	4.3316	3.7716	1.7750		2.5566	3.7716
H14	2.1818	2.7125	3.4823	2.7654	1.0937	3.5292	3.7662	3.1090	1.7771	3.7716	4.3316	3.7716	2.5566		1.7750
H15	2.1818	2.7125	2.7654	3.4823	1.0937	3.5292	3.1090	3.7662	1.7771	2.5566	3.7716	4.3316	3.7716	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.283
C1	C3	H10	110.922	C1	C3	H11	110.922
C1	C4	H8	109.283	C1	C4	H12	110.922
C1	C4	H13	110.922	C1	C5	H9	109.283
C1	C5	H14	110.922	C1	C5	H15	110.922
C2	C1	C3	108.611	C2	C1	C4	108.611
C2	C1	C5	108.611	C3	C1	C4	110.318
C3	C1	C5	110.318	C4	C1	C5	110.318
H7	C3	H10	108.585	H7	C3	H11	108.585
H8	C4	H12	108.585	H8	C4	H13	108.585
H9	C5	H14	108.585	H9	C5	H15	108.585
H10	C3	H11	108.480	H12	C4	H13	108.480
H14	C5	H15	108.480

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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