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	hartrees
Energy at 0K	-250.650759
Energy at 298.15K	-250.660040
Nuclear repulsion energy	224.871606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3026	75.59
2	A₁	3052	2933	16.33
3	A₁	2262	2174	11.48
4	A₁	1539	1480	22.76
5	A₁	1455	1398	5.05
6	A₁	1282	1232	27.61
7	A₁	886	852	1.24
8	A₁	681	655	1.86
9	A₁	380	365	1.44
10	A₂	3144	3022	0.00
11	A₂	1501	1443	0.00
12	A₂	986	948	0.00
13	A₂	186	179	0.00
14	E	3151	3029	46.70
14	E	3151	3029	46.69
15	E	3140	3018	4.91
15	E	3140	3018	4.91
16	E	3046	2928	24.67
16	E	3046	2928	24.68
17	E	1523	1464	14.57
17	E	1523	1464	14.57
18	E	1512	1453	1.10
18	E	1512	1453	1.10
19	E	1426	1371	15.30
19	E	1426	1371	15.30
20	E	1245	1197	9.65
20	E	1245	1197	9.65
21	E	1062	1020	0.12
21	E	1062	1020	0.12
22	E	949	912	1.95
22	E	949	912	1.95
23	E	582	559	0.38
23	E	582	559	0.38
24	E	356	342	0.00
24	E	356	342	0.00
25	E	255	246	0.13
25	E	255	246	0.13
26	E	186	179	2.33
26	E	186	179	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.281
C2	0.000	0.000	1.204
C3	0.000	1.473	-0.780
C4	1.276	-0.737	-0.780
C5	-1.276	-0.737	-0.780
N6	0.000	0.000	2.385
H7	0.000	1.486	-1.877
H8	1.287	-0.743	-1.877
H9	-1.287	-0.743	-1.877
H10	-0.889	2.010	-0.427
H11	0.889	2.010	-0.427
H12	2.185	-0.235	-0.427
H13	1.296	-1.774	-0.427
H14	-1.296	-1.774	-0.427
H15	-2.185	-0.235	-0.427

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4855	1.5554	1.5554	1.5554	2.6667	2.1803	2.1803	2.1803	2.2022	2.2022	2.2022	2.2022	2.2022	2.2022
C2	1.4855		2.4714	2.4714	2.4714	1.1812	3.4208	3.4208	3.4208	2.7368	2.7368	2.7368	2.7368	2.7368	2.7368
C3	1.5554	2.4714		2.5518	2.5518	3.4915	1.0972	2.7875	2.7875	1.0962	1.0962	2.7958	3.5145	3.5145	2.7958
C4	1.5554	2.4714	2.5518		2.5518	3.4915	2.7875	1.0972	2.7875	3.5145	2.7958	1.0962	1.0962	2.7958	3.5145
C5	1.5554	2.4714	2.5518	2.5518		3.4915	2.7875	2.7875	1.0972	2.7958	3.5145	3.5145	2.7958	1.0962	1.0962
N6	2.6667	1.1812	3.4915	3.4915	3.4915		4.5140	4.5140	4.5140	3.5693	3.5693	3.5693	3.5693	3.5693	3.5693
H7	2.1803	3.4208	1.0972	2.7875	2.7875	4.5140		2.5732	2.5732	1.7794	1.7794	3.1363	3.7960	3.7960	3.1363
H8	2.1803	3.4208	2.7875	1.0972	2.7875	4.5140	2.5732		2.5732	3.7960	3.1363	1.7794	1.7794	3.1363	3.7960
H9	2.1803	3.4208	2.7875	2.7875	1.0972	4.5140	2.5732	2.5732		3.1363	3.7960	3.7960	3.1363	1.7794	1.7794
H10	2.2022	2.7368	1.0962	3.5145	2.7958	3.5693	1.7794	3.7960	3.1363		1.7773	3.8059	4.3694	3.8059	2.5921
H11	2.2022	2.7368	1.0962	2.7958	3.5145	3.5693	1.7794	3.1363	3.7960	1.7773		2.5921	3.8059	4.3694	3.8059
H12	2.2022	2.7368	2.7958	1.0962	3.5145	3.5693	3.1363	1.7794	3.7960	3.8059	2.5921		1.7773	3.8059	4.3694
H13	2.2022	2.7368	3.5145	1.0962	2.7958	3.5693	3.7960	1.7794	3.1363	4.3694	3.8059	1.7773		2.5921	3.8059
H14	2.2022	2.7368	3.5145	2.7958	1.0962	3.5693	3.7960	3.1363	1.7794	3.8059	4.3694	3.8059	2.5921		1.7773
H15	2.2022	2.7368	2.7958	3.5145	1.0962	3.5693	3.1363	3.7960	1.7794	2.5921	3.8059	4.3694	3.8059	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.343
C1	C3	H10	111.119	C1	C3	H11	111.119
C1	C4	H8	109.343	C1	C4	H12	111.119
C1	C4	H13	111.119	C1	C5	H9	109.343
C1	C5	H14	111.119	C1	C5	H15	111.119
C2	C1	C3	108.700	C2	C1	C4	108.700
C2	C1	C5	108.700	C3	C1	C4	110.231
C3	C1	C5	110.231	C4	C1	C5	110.231
H7	C3	H10	108.431	H7	C3	H11	108.431
H8	C4	H12	108.431	H8	C4	H13	108.431
H9	C5	H14	108.431	H9	C5	H15	108.431
H10	C3	H11	108.319	H12	C4	H13	108.319
H14	C5	H15	108.319

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

using model chemistry: B3LYP/LANL2DZ

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	0.287
2	C	-0.231
3	C	-0.639
4	C	-0.639
5	C	-0.639
6	N	-0.018
7	H	0.201
8	H	0.201
9	H	0.201
10	H	0.213
11	H	0.213
12	H	0.213
13	H	0.213
14	H	0.213
15	H	0.213

<r²>	171.387
(<r²>)^1/2	13.091

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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