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	hartrees
Energy at 0K	-250.601182
Energy at 298.15K	-250.610554
Nuclear repulsion energy	226.870775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3013	41.80
2	A₁	3069	2936	13.70
3	A₁	2364	2261	10.33
4	A₁	1543	1477	12.98
5	A₁	1452	1390	1.96
6	A₁	1286	1230	17.17
7	A₁	897	858	1.14
8	A₁	698	667	1.22
9	A₁	374	358	0.69
10	A₂	3152	3016	0.00
11	A₂	1500	1435	0.00
12	A₂	978	935	0.00
13	A₂	217	208	0.00
14	E	3155	3019	27.00
14	E	3155	3019	27.00
15	E	3145	3009	3.51
15	E	3145	3009	3.51
16	E	3064	2931	17.00
16	E	3064	2931	16.99
17	E	1525	1459	7.97
17	E	1525	1459	7.97
18	E	1510	1445	0.60
18	E	1510	1445	0.60
19	E	1419	1358	6.79
19	E	1419	1358	6.79
20	E	1247	1193	5.34
20	E	1247	1193	5.34
21	E	1061	1015	0.03
21	E	1061	1015	0.03
22	E	952	911	1.36
22	E	952	911	1.36
23	E	585	559	0.00
23	E	585	559	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	3.76
26	E	185	177	3.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.279
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	-1.866
H8	1.277	-0.737	-1.866
H9	-1.277	-0.737	-1.866
H10	-0.887	1.995	-0.418
H11	0.887	1.995	-0.418
H12	2.172	-0.229	-0.418
H13	1.284	-1.766	-0.418
H14	-1.284	-1.766	-0.418
H15	-2.172	-0.229	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4739	1.5402	1.5402	1.5402	2.6354	2.1663	2.1663	2.1663	2.1881	2.1881	2.1881	2.1881	2.1881	2.1881
C2	1.4739		2.4480	2.4480	2.4480	1.1616	3.3975	3.3975	3.3975	2.7147	2.7147	2.7147	2.7147	2.7147	2.7147
C3	1.5402	2.4480		2.5283	2.5283	3.4507	1.0958	2.7673	2.7673	1.0946	1.0946	2.7737	3.4898	3.4898	2.7737
C4	1.5402	2.4480	2.5283		2.5283	3.4507	2.7673	1.0958	2.7673	3.4898	2.7737	1.0946	1.0946	2.7737	3.4898
C5	1.5402	2.4480	2.5283	2.5283		3.4507	2.7673	2.7673	1.0958	2.7737	3.4898	3.4898	2.7737	1.0946	1.0946
N6	2.6354	1.1616	3.4507	3.4507	3.4507		4.4725	4.4725	4.4725	3.5307	3.5307	3.5307	3.5307	3.5307	3.5307
H7	2.1663	3.3975	1.0958	2.7673	2.7673	4.4725		2.5539	2.5539	1.7763	1.7763	3.1171	3.7746	3.7746	3.1171
H8	2.1663	3.3975	2.7673	1.0958	2.7673	4.4725	2.5539		2.5539	3.7746	3.1171	1.7763	1.7763	3.1171	3.7746
H9	2.1663	3.3975	2.7673	2.7673	1.0958	4.4725	2.5539	2.5539		3.1171	3.7746	3.7746	3.1171	1.7763	1.7763
H10	2.1881	2.7147	1.0946	3.4898	2.7737	3.5307	1.7763	3.7746	3.1171		1.7742	3.7822	4.3432	3.7822	2.5689
H11	2.1881	2.7147	1.0946	2.7737	3.4898	3.5307	1.7763	3.1171	3.7746	1.7742		2.5689	3.7822	4.3432	3.7822
H12	2.1881	2.7147	2.7737	1.0946	3.4898	3.5307	3.1171	1.7763	3.7746	3.7822	2.5689		1.7742	3.7822	4.3432
H13	2.1881	2.7147	3.4898	1.0946	2.7737	3.5307	3.7746	1.7763	3.1171	4.3432	3.7822	1.7742		2.5689	3.7822
H14	2.1881	2.7147	3.4898	2.7737	1.0946	3.5307	3.7746	3.1171	1.7763	3.7822	4.3432	3.7822	2.5689		1.7742
H15	2.1881	2.7147	2.7737	3.4898	1.0946	3.5307	3.1171	3.7746	1.7763	2.5689	3.7822	4.3432	3.7822	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.376
C1	C3	H10	111.167	C1	C3	H11	111.167
C1	C4	H8	109.376	C1	C4	H12	111.167
C1	C4	H13	111.167	C1	C5	H9	109.376
C1	C5	H14	111.167	C1	C5	H15	111.167
C2	C1	C3	108.603	C2	C1	C4	108.603
C2	C1	C5	108.603	C3	C1	C4	110.326
C3	C1	C5	110.326	C4	C1	C5	110.326
H7	C3	H10	108.381	H7	C3	H11	108.381
H8	C4	H12	108.381	H8	C4	H13	108.381
H9	C5	H14	108.381	H9	C5	H15	108.381
H10	C3	H11	108.285	H12	C4	H13	108.285
H14	C5	H15	108.285

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	ESP
1	C	-0.055	0.514
2	C	0.374	0.234
3	C	-0.496	-0.524
4	C	-0.496	-0.505
5	C	-0.496	-0.526
6	N	-0.492	-0.442
7	H	0.177	0.140
8	H	0.177	0.136
9	H	0.177	0.141
10	H	0.189	0.140
11	H	0.189	0.140
12	H	0.189	0.135
13	H	0.189	0.135
14	H	0.189	0.141
15	H	0.189	0.141

	x	y	z	Total
	0.000	0.000	-3.995	3.995
CHELPG
AIM
ESP	0.002	0.001	-4.015	4.015

<r²>	168.267
(<r²>)^1/2	12.972

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-)