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	hartrees
Energy at 0K	-250.642132
Energy at 298.15K	-250.651556
Nuclear repulsion energy	227.332457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3014	37.66
2	A₁	3080	2931	12.60
3	A₁	2387	2271	10.65
4	A₁	1536	1461	12.14
5	A₁	1445	1375	2.32
6	A₁	1289	1226	17.84
7	A₁	902	858	1.14
8	A₁	703	669	1.24
9	A₁	375	357	0.70
10	A₂	3171	3017	0.00
11	A₂	1490	1417	0.00
12	A₂	975	928	0.00
13	A₂	220	210	0.00
14	E	3174	3020	23.85
14	E	3174	3020	23.85
15	E	3163	3010	3.31
15	E	3163	3010	3.31
16	E	3076	2927	15.66
16	E	3076	2927	15.65
17	E	1516	1443	7.52
17	E	1516	1443	7.52
18	E	1500	1428	0.61
18	E	1500	1428	0.61
19	E	1413	1344	7.50
19	E	1413	1344	7.50
20	E	1251	1190	5.29
20	E	1251	1190	5.29
21	E	1061	1009	0.02
21	E	1061	1009	0.02
22	E	955	909	1.56
22	E	955	909	1.56
23	E	589	560	0.00
23	E	589	560	0.00
24	E	357	340	0.20
24	E	357	340	0.20
25	E	277	264	0.13
25	E	277	264	0.13
26	E	186	177	3.80
26	E	186	177	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.280
C2	0.000	0.000	1.193
C3	0.000	1.457	-0.769
C4	1.262	-0.728	-0.769
C5	-1.262	-0.728	-0.769
N6	0.000	0.000	2.352
H7	0.000	1.471	-1.862
H8	1.274	-0.736	-1.862
H9	-1.274	-0.736	-1.862
H10	-0.885	1.991	-0.418
H11	0.885	1.991	-0.418
H12	2.167	-0.229	-0.418
H13	1.281	-1.762	-0.418
H14	-1.281	-1.762	-0.418
H15	-2.167	-0.229	-0.418

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4723	1.5369	1.5369	1.5369	2.6313	2.1610	2.1610	2.1610	2.1829	2.1829	2.1829	2.1829	2.1829	2.1829
C2	1.4723		2.4438	2.4438	2.4438	1.1590	3.3909	3.3909	3.3909	2.7091	2.7091	2.7091	2.7091	2.7091	2.7091
C3	1.5369	2.4438		2.5232	2.5232	3.4443	1.0932	2.7612	2.7612	1.0920	1.0920	2.7674	3.4822	3.4822	2.7674
C4	1.5369	2.4438	2.5232		2.5232	3.4443	2.7612	1.0932	2.7612	3.4822	2.7674	1.0920	1.0920	2.7674	3.4822
C5	1.5369	2.4438	2.5232	2.5232		3.4443	2.7612	2.7612	1.0932	2.7674	3.4822	3.4822	2.7674	1.0920	1.0920
N6	2.6313	1.1590	3.4443	3.4443	3.4443		4.4636	4.4636	4.4636	3.5235	3.5235	3.5235	3.5235	3.5235	3.5235
H7	2.1610	3.3909	1.0932	2.7612	2.7612	4.4636		2.5482	2.5482	1.7723	1.7723	3.1099	3.7660	3.7660	3.1099
H8	2.1610	3.3909	2.7612	1.0932	2.7612	4.4636	2.5482		2.5482	3.7660	3.1098	1.7723	1.7723	3.1099	3.7660
H9	2.1610	3.3909	2.7612	2.7612	1.0932	4.4636	2.5482	2.5482		3.1098	3.7660	3.7660	3.1099	1.7723	1.7723
H10	2.1829	2.7091	1.0920	3.4822	2.7674	3.5235	1.7723	3.7660	3.1098		1.7704	3.7734	4.3331	3.7734	2.5626
H11	2.1829	2.7091	1.0920	2.7674	3.4822	3.5235	1.7723	3.1098	3.7660	1.7704		2.5626	3.7734	4.3331	3.7734
H12	2.1829	2.7091	2.7674	1.0920	3.4822	3.5235	3.1099	1.7723	3.7660	3.7734	2.5626		1.7704	3.7734	4.3331
H13	2.1829	2.7091	3.4822	1.0920	2.7674	3.5235	3.7660	1.7723	3.1099	4.3331	3.7734	1.7704		2.5626	3.7734
H14	2.1829	2.7091	3.4822	2.7674	1.0920	3.5235	3.7660	3.1099	1.7723	3.7734	4.3331	3.7734	2.5626		1.7704
H15	2.1829	2.7091	2.7674	3.4822	1.0920	3.5235	3.1099	3.7660	1.7723	2.5626	3.7734	4.3331	3.7734	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.339
C1	C3	H10	111.146	C1	C3	H11	111.146
C1	C4	H8	109.339	C1	C4	H12	111.146
C1	C4	H13	111.146	C1	C5	H9	109.339
C1	C5	H14	111.146	C1	C5	H15	111.146
C2	C1	C3	108.583	C2	C1	C4	108.583
C2	C1	C5	108.583	C3	C1	C4	110.344
C3	C1	C5	110.344	C4	C1	C5	110.344
H7	C3	H10	108.403	H7	C3	H11	108.403
H8	C4	H12	108.403	H8	C4	H13	108.403
H9	C5	H14	108.403	H9	C5	H15	108.403
H10	C3	H11	108.321	H12	C4	H13	108.321
H14	C5	H15	108.321

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

using model chemistry: mPW1PW91/6-31G**

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	-0.117
2	C	0.376
3	C	-0.364
4	C	-0.364
5	C	-0.364
6	N	-0.493
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.151
14	H	0.151
15	H	0.151

<r²>	167.671
(<r²>)^1/2	12.949

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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