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	hartrees
Energy at 0K	-250.612852
Energy at 298.15K	-250.622235
Nuclear repulsion energy	226.911206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3018	39.42
2	A₁	3063	2936	13.04
3	A₁	2364	2265	10.19
4	A₁	1528	1464	11.85
5	A₁	1437	1378	1.96
6	A₁	1278	1225	17.37
7	A₁	894	857	1.17
8	A₁	697	668	1.17
9	A₁	374	358	0.70
10	A₂	3152	3021	0.00
11	A₂	1482	1421	0.00
12	A₂	970	929	0.00
13	A₂	218	208	0.00
14	E	3155	3024	25.29
14	E	3155	3024	25.28
15	E	3145	3014	3.39
15	E	3145	3014	3.39
16	E	3059	2932	16.36
16	E	3059	2932	16.37
17	E	1508	1446	7.32
17	E	1508	1446	7.32
18	E	1493	1431	0.60
18	E	1493	1431	0.60
19	E	1404	1346	6.73
19	E	1404	1346	6.73
20	E	1239	1188	5.56
20	E	1239	1188	5.56
21	E	1054	1010	0.03
21	E	1054	1010	0.03
22	E	947	908	1.43
22	E	947	908	1.44
23	E	584	560	0.00
23	E	584	560	0.00
24	E	355	340	0.20
24	E	355	340	0.20
25	E	275	263	0.13
25	E	275	263	0.13
26	E	185	177	3.72
26	E	185	177	3.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
C2	0.000	0.000	1.194
C3	0.000	1.460	-0.771
C4	1.264	-0.730	-0.771
C5	-1.264	-0.730	-0.771
N6	0.000	0.000	2.356
H7	0.000	1.475	-1.865
H8	1.277	-0.737	-1.865
H9	-1.277	-0.737	-1.865
H10	-0.886	1.995	-0.418
H11	0.886	1.995	-0.418
H12	2.171	-0.230	-0.418
H13	1.284	-1.765	-0.418
H14	-1.284	-1.765	-0.418
H15	-2.171	-0.230	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4741	1.5402	1.5402	1.5402	2.6357	2.1655	2.1655	2.1655	2.1872	2.1872	2.1872	2.1872	2.1872	2.1872
C2	1.4741		2.4480	2.4480	2.4480	1.1615	3.3966	3.3966	3.3966	2.7140	2.7140	2.7140	2.7140	2.7140	2.7140
C3	1.5402	2.4480		2.5285	2.5285	3.4506	1.0947	2.7672	2.7672	1.0935	1.0935	2.7732	3.4889	3.4889	2.7732
C4	1.5402	2.4480	2.5285		2.5285	3.4506	2.7672	1.0947	2.7672	3.4889	2.7732	1.0935	1.0935	2.7732	3.4889
C5	1.5402	2.4480	2.5285	2.5285		3.4506	2.7672	2.7672	1.0947	2.7732	3.4889	3.4889	2.7732	1.0935	1.0935
N6	2.6357	1.1615	3.4506	3.4506	3.4506		4.4714	4.4714	4.4714	3.5301	3.5301	3.5301	3.5301	3.5301	3.5301
H7	2.1655	3.3966	1.0947	2.7672	2.7672	4.4714		2.5546	2.5546	1.7745	1.7745	3.1163	3.7735	3.7735	3.1163
H8	2.1655	3.3966	2.7672	1.0947	2.7672	4.4714	2.5546		2.5546	3.7735	3.1163	1.7745	1.7745	3.1163	3.7735
H9	2.1655	3.3966	2.7672	2.7672	1.0947	4.4714	2.5546	2.5546		3.1163	3.7735	3.7735	3.1163	1.7745	1.7745
H10	2.1872	2.7140	1.0935	3.4889	2.7732	3.5301	1.7745	3.7735	3.1163		1.7725	3.7807	4.3413	3.7807	2.5688
H11	2.1872	2.7140	1.0935	2.7732	3.4889	3.5301	1.7745	3.1163	3.7735	1.7725		2.5688	3.7807	4.3413	3.7807
H12	2.1872	2.7140	2.7732	1.0935	3.4889	3.5301	3.1163	1.7745	3.7735	3.7807	2.5688		1.7725	3.7807	4.3413
H13	2.1872	2.7140	3.4889	1.0935	2.7732	3.5301	3.7735	1.7745	3.1163	4.3413	3.7807	1.7725		2.5688	3.7807
H14	2.1872	2.7140	3.4889	2.7732	1.0935	3.5301	3.7735	3.1163	1.7745	3.7807	4.3413	3.7807	2.5688		1.7725
H15	2.1872	2.7140	2.7732	3.4889	1.0935	3.5301	3.1163	3.7735	1.7745	2.5688	3.7807	4.3413	3.7807	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.377
C1	C3	H10	111.163	C1	C3	H11	111.163
C1	C4	H8	109.377	C1	C4	H12	111.163
C1	C4	H13	111.163	C1	C5	H9	109.377
C1	C5	H14	111.163	C1	C5	H15	111.163
C2	C1	C3	108.587	C2	C1	C4	108.587
C2	C1	C5	108.587	C3	C1	C4	110.340
C3	C1	C5	110.340	C4	C1	C5	110.340
H7	C3	H10	108.380	H7	C3	H11	108.380
H8	C4	H12	108.380	H8	C4	H13	108.380
H9	C5	H14	108.380	H9	C5	H15	108.380
H10	C3	H11	108.291	H12	C4	H13	108.291
H14	C5	H15	108.291

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

using model chemistry: B3PW91/6-31G**

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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Number	Element	Mulliken
1	C	-0.103
2	C	0.375
3	C	-0.360
4	C	-0.360
5	C	-0.360
6	N	-0.493
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.148
11	H	0.148
12	H	0.148
13	H	0.148
14	H	0.148
15	H	0.148

<r²>	168.214
(<r²>)^1/2	12.970

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

using model chemistry: B3PW91/6-31G**

States and conformations

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