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	hartrees
Energy at 0K	-250.695812
Energy at 298.15K	-250.705242
Nuclear repulsion energy	227.775641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3008	41.87
2	A₁	3063	2930	13.24
3	A₁	2375	2272	11.37
4	A₁	1523	1457	14.22
5	A₁	1432	1370	3.11
6	A₁	1282	1227	16.65
7	A₁	897	858	1.05
8	A₁	702	672	1.18
9	A₁	374	357	0.62
10	A₂	3146	3009	0.00
11	A₂	1476	1412	0.00
12	A₂	970	928	0.00
13	A₂	214	204	0.00
14	E	3149	3013	27.04
14	E	3149	3013	27.04
15	E	3139	3003	3.19
15	E	3139	3003	3.19
16	E	3058	2926	16.06
16	E	3058	2926	16.06
17	E	1502	1437	9.30
17	E	1502	1437	9.30
18	E	1488	1423	0.61
18	E	1488	1423	0.61
19	E	1399	1339	9.65
19	E	1399	1339	9.65
20	E	1242	1189	5.40
20	E	1242	1189	5.40
21	E	1054	1009	0.02
21	E	1054	1009	0.02
22	E	950	909	1.50
22	E	950	909	1.50
23	E	592	566	0.00
23	E	592	566	0.00
24	E	356	340	0.24
24	E	356	340	0.24
25	E	272	260	0.12
25	E	272	260	0.12
26	E	188	180	3.77
26	E	188	180	3.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.278
C2	0.000	0.000	1.190
C3	0.000	1.456	-0.767
C4	1.261	-0.728	-0.767
C5	-1.261	-0.728	-0.767
N6	0.000	0.000	2.342
H7	0.000	1.470	-1.859
H8	1.273	-0.735	-1.859
H9	-1.273	-0.735	-1.859
H10	-0.885	1.989	-0.414
H11	0.885	1.989	-0.414
H12	2.164	-0.228	-0.414
H13	1.280	-1.760	-0.414
H14	-1.280	-1.760	-0.414
H15	-2.164	-0.228	-0.414

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4679	1.5358	1.5358	1.5358	2.6197	2.1594	2.1594	2.1594	2.1807	2.1807	2.1807	2.1807	2.1807	2.1807
C2	1.4679		2.4393	2.4393	2.4393	1.1518	3.3854	3.3854	3.3854	2.7041	2.7041	2.7041	2.7041	2.7041	2.7041
C3	1.5358	2.4393		2.5214	2.5214	3.4330	1.0924	2.7594	2.7594	1.0911	1.0911	2.7649	3.4793	3.4793	2.7649
C4	1.5358	2.4393	2.5214		2.5214	3.4330	2.7594	1.0924	2.7594	3.4793	2.7649	1.0911	1.0911	2.7649	3.4793
C5	1.5358	2.4393	2.5214	2.5214		3.4330	2.7594	2.7594	1.0924	2.7649	3.4793	3.4793	2.7649	1.0911	1.0911
N6	2.6197	1.1518	3.4330	3.4330	3.4330		4.4512	4.4512	4.4512	3.5122	3.5122	3.5122	3.5122	3.5122	3.5122
H7	2.1594	3.3854	1.0924	2.7594	2.7594	4.4512		2.5465	2.5465	1.7715	1.7715	3.1075	3.7632	3.7632	3.1075
H8	2.1594	3.3854	2.7594	1.0924	2.7594	4.4512	2.5465		2.5465	3.7632	3.1075	1.7715	1.7715	3.1075	3.7632
H9	2.1594	3.3854	2.7594	2.7594	1.0924	4.4512	2.5465	2.5465		3.1075	3.7632	3.7632	3.1075	1.7715	1.7715
H10	2.1807	2.7041	1.0911	3.4793	2.7649	3.5122	1.7715	3.7632	3.1075		1.7691	3.7696	4.3288	3.7696	2.5597
H11	2.1807	2.7041	1.0911	2.7649	3.4793	3.5122	1.7715	3.1075	3.7632	1.7691		2.5597	3.7696	4.3288	3.7696
H12	2.1807	2.7041	2.7649	1.0911	3.4793	3.5122	3.1075	1.7715	3.7632	3.7696	2.5597		1.7691	3.7696	4.3288
H13	2.1807	2.7041	3.4793	1.0911	2.7649	3.5122	3.7632	1.7715	3.1075	4.3288	3.7696	1.7691		2.5597	3.7696
H14	2.1807	2.7041	3.4793	2.7649	1.0911	3.5122	3.7632	3.1075	1.7715	3.7696	4.3288	3.7696	2.5597		1.7691
H15	2.1807	2.7041	2.7649	3.4793	1.0911	3.5122	3.1075	3.7632	1.7715	2.5597	3.7696	4.3288	3.7696	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.340
C1	C3	H10	111.095	C1	C3	H11	111.095
C1	C4	H8	109.340	C1	C4	H12	111.096
C1	C4	H13	111.096	C1	C5	H9	109.340
C1	C5	H14	111.096	C1	C5	H15	111.096
C2	C1	C3	108.579	C2	C1	C4	108.579
C2	C1	C5	108.579	C3	C1	C4	110.348
C3	C1	C5	110.348	C4	C1	C5	110.348
H7	C3	H10	108.454	H7	C3	H11	108.454
H8	C4	H12	108.454	H8	C4	H13	108.454
H9	C5	H14	108.454	H9	C5	H15	108.454
H10	C3	H11	108.324	H12	C4	H13	108.324
H14	C5	H15	108.324

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

using model chemistry: mPW1PW91/6-311G**

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	-0.360
2	C	0.194
3	C	-0.263
4	C	-0.263
5	C	-0.263
6	N	-0.285
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141
15	H	0.141

<r²>	167.406
(<r²>)^1/2	12.939

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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