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	hartrees
Energy at 0K	-249.122136
Energy at 298.15K	-249.131952
HF Energy	-249.122136
Nuclear repulsion energy	228.447310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	2934	43.38
2	A	3243	2934	43.38
3	A	3240	2931	68.26
4	A	3237	2928	0.00
5	A	3231	2923	2.78
6	A	3231	2923	2.78
7	A	3174	2872	16.97
8	A	3166	2864	21.13
9	A	3166	2864	21.13
10	A	2571	2325	21.45
11	A	1637	1481	10.03
12	A	1620	1465	7.42
13	A	1620	1465	7.42
14	A	1606	1453	0.19
15	A	1606	1453	0.19
16	A	1596	1444	0.00
17	A	1562	1413	1.47
18	A	1530	1384	4.52
19	A	1530	1384	4.52
20	A	1376	1245	21.34
21	A	1345	1217	3.87
22	A	1345	1217	3.87
23	A	1147	1037	0.13
24	A	1147	1037	0.13
25	A	1054	954	0.00
26	A	1013	916	0.80
27	A	1013	916	0.80
28	A	935	846	0.20
29	A	721	652	3.50
30	A	641	580	0.20
31	A	641	580	0.20
32	A	402	363	0.77
33	A	384	347	0.55
34	A	384	347	0.55
35	A	294	266	0.12
36	A	294	266	0.12
37	A	228	207	0.00
38	A	207	188	5.52
39	A	207	188	5.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.000	0.000
C2	-1.201	0.000	0.000
C3	0.766	0.042	1.456
C4	0.766	-1.282	-0.691
C5	0.766	1.240	-0.765
N6	-2.328	0.000	0.000
H7	1.849	0.043	1.476
H8	1.849	-1.299	-0.701
H9	1.849	1.256	-0.775
H10	0.414	0.934	1.957
H11	0.414	-0.819	2.008
H12	0.414	-2.162	-0.169
H13	0.414	-1.330	-1.713
H14	0.414	1.228	-1.788
H15	0.414	2.149	-0.295

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4822	1.5350	1.5350	1.5350	2.6097	2.1533	2.1533	2.1533	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730
C2	1.4822		2.4474	2.4474	2.4474	1.1275	3.3883	3.3883	3.3883	2.7041	2.7041	2.7041	2.7041	2.7041	2.7041
C3	1.5350	2.4474		2.5227	2.5227	3.4199	1.0833	2.7611	2.7611	1.0822	1.0822	2.7615	3.4715	3.4715	2.7615
C4	1.5350	2.4474	2.5227		2.5227	3.4199	2.7611	1.0832	2.7611	3.4715	2.7615	1.0822	1.0822	2.7615	3.4715
C5	1.5350	2.4474	2.5227	2.5227		3.4199	2.7611	2.7611	1.0833	2.7615	3.4715	3.4715	2.7615	1.0822	1.0822
N6	2.6097	1.1275	3.4199	3.4199	3.4199		4.4305	4.4305	4.4305	3.4964	3.4964	3.4964	3.4964	3.4964	3.4964
H7	2.1533	3.3883	1.0833	2.7611	2.7611	4.4305		2.5569	2.5569	1.7568	1.7568	3.1030	3.7569	3.7569	3.1030
H8	2.1533	3.3883	2.7611	1.0832	2.7611	4.4305	2.5569		2.5569	3.7569	3.1030	1.7568	1.7568	3.1030	3.7569
H9	2.1533	3.3883	2.7611	2.7611	1.0833	4.4305	2.5569	2.5569		3.1030	3.7569	3.7569	3.1030	1.7568	1.7568
H10	2.1730	2.7041	1.0822	3.4715	2.7615	3.4964	1.7568	3.7569	3.1030		1.7541	3.7567	4.3129	3.7567	2.5588
H11	2.1730	2.7041	1.0822	2.7615	3.4715	3.4964	1.7568	3.1030	3.7569	1.7541		2.5588	3.7567	4.3129	3.7567
H12	2.1730	2.7041	2.7615	1.0822	3.4715	3.4964	3.1030	1.7568	3.7569	3.7567	2.5588		1.7541	3.7567	4.3129
H13	2.1730	2.7041	3.4715	1.0822	2.7615	3.4964	3.7569	1.7568	3.1030	4.3129	3.7567	1.7541		2.5588	3.7567
H14	2.1730	2.7041	3.4715	2.7615	1.0822	3.4964	3.7569	3.1030	1.7568	3.7567	4.3129	3.7567	2.5588		1.7541
H15	2.1730	2.7041	2.7615	3.4715	1.0822	3.4964	3.1030	3.7569	1.7568	2.5588	3.7567	4.3129	3.7567	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	179.999	C1	C3	H7	109.449
C1	C3	H10	111.076	C1	C3	H11	111.076
C1	C4	H8	109.449	C1	C4	H12	111.076
C1	C4	H13	111.076	C1	C5	H9	109.449
C1	C5	H14	111.076	C1	C5	H15	111.076
C2	C1	C3	108.403	C2	C1	C4	108.403
C2	C1	C5	108.403	C3	C1	C4	110.518
C3	C1	C5	110.518	C4	C1	C5	110.518
H7	C3	H10	108.440	H7	C3	H11	108.440
H8	C4	H12	108.440	H8	C4	H13	108.440
H9	C5	H14	108.440	H9	C5	H15	108.440
H10	C3	H11	108.281	H12	C4	H13	108.281
H14	C5	H15	108.281

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

using model chemistry: HF/daug-cc-pVTZ

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	1.877
2	C	2.016
3	C	-1.661
4	C	-1.661
5	C	-1.661
6	N	-1.926
7	H	0.427
8	H	0.427
9	H	0.427
10	H	0.289
11	H	0.289
12	H	0.289
13	H	0.289
14	H	0.289
15	H	0.289

<r²>	167.371
(<r²>)^1/2	12.937

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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