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	hartrees
Energy at 0K	-249.993838
Energy at 298.15K	-250.003409
HF Energy	-249.049972
Nuclear repulsion energy	227.387313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3001	47.29
2	A₁	3133	2919	13.53
3	A₁	2431	2264	6.59
4	A₁	1571	1464	13.23
5	A₁	1491	1389	2.30
6	A₁	1326	1235	14.03
7	A₁	922	859	0.02
8	A₁	711	663	2.03
9	A₁	388	361	0.32
10	A₂	3223	3003	0.00
11	A₂	1531	1426	0.00
12	A₂	1004	936	0.00
13	A₂	225	209	0.00
14	E	3226	3005	28.91
14	E	3226	3005	28.91
15	E	3217	2997	3.55
15	E	3217	2997	3.55
16	E	3129	2915	19.54
16	E	3129	2915	19.54
17	E	1555	1449	7.91
17	E	1555	1449	7.91
18	E	1539	1434	0.31
18	E	1539	1434	0.31
19	E	1459	1359	7.16
19	E	1459	1359	7.16
20	E	1291	1203	3.39
20	E	1291	1203	3.40
21	E	1093	1018	0.15
21	E	1093	1018	0.15
22	E	983	915	0.42
22	E	983	915	0.42
23	E	594	553	0.12
23	E	594	553	0.12
24	E	369	344	0.39
24	E	369	344	0.39
25	E	285	265	0.16
25	E	285	265	0.16
26	E	190	177	4.12
26	E	190	177	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.197
C3	0.000	1.461	-0.771
C4	1.265	-0.731	-0.771
C5	-1.265	-0.731	-0.771
N6	0.000	0.000	2.354
H7	0.000	1.471	-1.859
H8	1.274	-0.735	-1.859
H9	-1.274	-0.735	-1.859
H10	-0.882	1.991	-0.419
H11	0.882	1.991	-0.419
H12	2.165	-0.231	-0.419
H13	1.283	-1.759	-0.419
H14	-1.283	-1.759	-0.419
H15	-2.165	-0.231	-0.419

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4776	1.5414	1.5414	1.5414	2.6351	2.1573	2.1573	2.1573	2.1819	2.1819	2.1819	2.1819	2.1819	2.1819
C2	1.4776		2.4512	2.4512	2.4512	1.1575	3.3913	3.3913	3.3913	2.7116	2.7116	2.7116	2.7116	2.7116	2.7116
C3	1.5414	2.4512		2.5310	2.5310	3.4503	1.0877	2.7624	2.7624	1.0876	1.0876	2.7708	3.4847	3.4847	2.7708
C4	1.5414	2.4512	2.5310		2.5310	3.4503	2.7624	1.0877	2.7624	3.4847	2.7708	1.0876	1.0876	2.7708	3.4847
C5	1.5414	2.4512	2.5310	2.5310		3.4503	2.7624	2.7624	1.0877	2.7708	3.4847	3.4847	2.7708	1.0876	1.0876
N6	2.6351	1.1575	3.4503	3.4503	3.4503		4.4626	4.4626	4.4626	3.5261	3.5261	3.5261	3.5261	3.5261	3.5261
H7	2.1573	3.3913	1.0877	2.7624	2.7624	4.4626		2.5476	2.5476	1.7669	1.7669	3.1079	3.7622	3.7622	3.1079
H8	2.1573	3.3913	2.7624	1.0877	2.7624	4.4626	2.5476		2.5476	3.7622	3.1079	1.7669	1.7669	3.1079	3.7622
H9	2.1573	3.3913	2.7624	2.7624	1.0877	4.4626	2.5476	2.5476		3.1079	3.7622	3.7622	3.1079	1.7669	1.7669
H10	2.1819	2.7116	1.0876	3.4847	2.7708	3.5261	1.7669	3.7622	3.1079		1.7644	3.7716	4.3304	3.7716	2.5660
H11	2.1819	2.7116	1.0876	2.7708	3.4847	3.5261	1.7669	3.1079	3.7622	1.7644		2.5660	3.7716	4.3304	3.7716
H12	2.1819	2.7116	2.7708	1.0876	3.4847	3.5261	3.1079	1.7669	3.7622	3.7716	2.5660		1.7644	3.7716	4.3304
H13	2.1819	2.7116	3.4847	1.0876	2.7708	3.5261	3.7622	1.7669	3.1079	4.3304	3.7716	1.7644		2.5660	3.7716
H14	2.1819	2.7116	3.4847	2.7708	1.0876	3.5261	3.7622	3.1079	1.7669	3.7716	4.3304	3.7716	2.5660		1.7644
H15	2.1819	2.7116	2.7708	3.4847	1.0876	3.5261	3.1079	3.7622	1.7669	2.5660	3.7716	4.3304	3.7716	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.060
C1	C3	H10	111.012	C1	C3	H11	111.012
C1	C4	H8	109.060	C1	C4	H12	111.012
C1	C4	H13	111.012	C1	C5	H9	109.060
C1	C5	H14	111.012	C1	C5	H15	111.012
C2	C1	C3	108.554	C2	C1	C4	108.554
C2	C1	C5	108.554	C3	C1	C4	110.373
C3	C1	C5	110.373	C4	C1	C5	110.373
H7	C3	H10	108.635	H7	C3	H11	108.635
H8	C4	H12	108.635	H8	C4	H13	108.635
H9	C5	H14	108.635	H9	C5	H15	108.635
H10	C3	H11	108.425	H12	C4	H13	108.425
H14	C5	H15	108.425

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

using model chemistry: MP3=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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