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	hartrees
Energy at 0K	-248.995480
Energy at 298.15K	-249.004909
Nuclear repulsion energy	225.261509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	3040	33.12
2	A₁	2988	2961	10.32
3	A₁	2245	2225	3.52
4	A₁	1531	1517	17.74
5	A₁	1423	1410	3.47
6	A₁	1255	1243	17.95
7	A₁	872	864	2.61
8	A₁	678	671	0.73
9	A₁	368	365	1.14
10	A₂	3070	3042	0.00
11	A₂	1490	1476	0.00
12	A₂	973	964	0.00
13	A₂	223	221	0.00
14	E	3073	3046	22.80
14	E	3073	3046	22.80
15	E	3062	3034	3.41
15	E	3062	3034	3.41
16	E	2984	2957	13.16
16	E	2984	2957	13.17
17	E	1515	1501	10.43
17	E	1515	1501	10.44
18	E	1498	1485	1.16
18	E	1498	1485	1.16
19	E	1393	1381	13.11
19	E	1393	1381	13.11
20	E	1212	1201	9.35
20	E	1212	1201	9.35
21	E	1048	1038	0.14
21	E	1048	1038	0.14
22	E	931	922	1.60
22	E	931	922	1.60
23	E	607	601	0.32
23	E	607	601	0.32
24	E	350	347	0.01
24	E	350	347	0.01
25	E	270	267	0.16
25	E	270	267	0.16
26	E	203	201	1.85
26	E	203	201	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.274
C2	0.000	0.000	1.198
C3	0.000	1.470	-0.779
C4	1.273	-0.735	-0.779
C5	-1.273	-0.735	-0.779
N6	0.000	0.000	2.377
H7	0.000	1.467	-1.883
H8	1.271	-0.734	-1.883
H9	-1.271	-0.734	-1.883
H10	-0.898	2.001	-0.421
H11	0.898	2.001	-0.421
H12	2.182	-0.223	-0.421
H13	1.284	-1.779	-0.421
H14	-1.284	-1.779	-0.421
H15	-2.182	-0.223	-0.421

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4720	1.5543	1.5543	1.5543	2.6507	2.1778	2.1778	2.1778	2.1986	2.1986	2.1986	2.1986	2.1986	2.1986
C2	1.4720		2.4636	2.4636	2.4636	1.1786	3.4130	3.4130	3.4130	2.7267	2.7267	2.7267	2.7267	2.7267	2.7267
C3	1.5543	2.4636		2.5460	2.5460	3.4812	1.1045	2.7731	2.7731	1.1033	1.1033	2.7848	3.5114	3.5114	2.7848
C4	1.5543	2.4636	2.5460		2.5460	3.4812	2.7731	1.1045	2.7731	3.5114	2.7848	1.1033	1.1033	2.7848	3.5114
C5	1.5543	2.4636	2.5460	2.5460		3.4812	2.7731	2.7731	1.1045	2.7848	3.5114	3.5114	2.7848	1.1033	1.1033
N6	2.6507	1.1786	3.4812	3.4812	3.4812		4.5057	4.5057	4.5057	3.5555	3.5555	3.5555	3.5555	3.5555	3.5555
H7	2.1778	3.4130	1.1045	2.7731	2.7731	4.5057		2.5412	2.5412	1.7972	1.7972	3.1234	3.7844	3.7844	3.1234
H8	2.1778	3.4130	2.7731	1.1045	2.7731	4.5057	2.5412		2.5412	3.7844	3.1234	1.7972	1.7972	3.1234	3.7844
H9	2.1778	3.4130	2.7731	2.7731	1.1045	4.5057	2.5412	2.5412		3.1234	3.7844	3.7844	3.1234	1.7972	1.7972
H10	2.1986	2.7267	1.1033	3.5114	2.7848	3.5555	1.7972	3.7844	3.1234		1.7969	3.7995	4.3647	3.7995	2.5678
H11	2.1986	2.7267	1.1033	2.7848	3.5114	3.5555	1.7972	3.1234	3.7844	1.7969		2.5678	3.7995	4.3647	3.7995
H12	2.1986	2.7267	2.7848	1.1033	3.5114	3.5555	3.1234	1.7972	3.7844	3.7995	2.5678		1.7969	3.7995	4.3647
H13	2.1986	2.7267	3.5114	1.1033	2.7848	3.5555	3.7844	1.7972	3.1234	4.3647	3.7995	1.7969		2.5678	3.7995
H14	2.1986	2.7267	3.5114	2.7848	1.1033	3.5555	3.7844	3.1234	1.7972	3.7995	4.3647	3.7995	2.5678		1.7969
H15	2.1986	2.7267	2.7848	3.5114	1.1033	3.5555	3.1234	3.7844	1.7972	2.5678	3.7995	4.3647	3.7995	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	108.814
C1	C3	H10	110.498	C1	C3	H11	110.498
C1	C4	H8	108.814	C1	C4	H12	110.498
C1	C4	H13	110.498	C1	C5	H9	108.814
C1	C5	H14	110.498	C1	C5	H15	110.498
C2	C1	C3	108.958	C2	C1	C4	108.958
C2	C1	C5	108.958	C3	C1	C4	109.980
C3	C1	C5	109.980	C4	C1	C5	109.980
H7	C3	H10	108.978	H7	C3	H11	108.978
H8	C4	H12	108.978	H8	C4	H13	108.978
H9	C5	H14	108.978	H9	C5	H15	108.978
H10	C3	H11	109.041	H12	C4	H13	109.041
H14	C5	H15	109.041

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

using model chemistry: PBEPBE/3-21G

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	-0.299
2	C	0.431
3	C	-0.529
4	C	-0.529
5	C	-0.529
6	N	-0.488
7	H	0.210
8	H	0.210
9	H	0.210
10	H	0.219
11	H	0.219
12	H	0.219
13	H	0.219
14	H	0.219
15	H	0.219

<r²>	170.220
(<r²>)^1/2	13.047

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

using model chemistry: PBEPBE/3-21G

States and conformations

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