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	hartrees
Energy at 0K	-43.499813
Energy at 298.15K	-43.509131
Nuclear repulsion energy	122.199977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3092	3013	82.66
2	A₁	2998	2922	20.53
3	A₁	2216	2160	9.37
4	A₁	1538	1498	16.07
5	A₁	1449	1412	2.68
6	A₁	1267	1234	22.60
7	A₁	870	848	0.08
8	A₁	668	651	2.38
9	A₁	375	366	1.02
10	A₂	3089	3010	0.00
11	A₂	1499	1461	0.00
12	A₂	982	957	0.00
13	A₂	201	196	0.00
14	E	3095	3016	53.14
14	E	3095	3016	53.21
15	E	3083	3004	4.92
15	E	3083	3004	4.92
16	E	2991	2915	29.03
16	E	2991	2915	29.03
17	E	1521	1482	10.13
17	E	1521	1482	10.13
18	E	1510	1471	0.66
18	E	1510	1471	0.66
19	E	1421	1385	9.78
19	E	1421	1385	9.78
20	E	1235	1203	7.72
20	E	1235	1203	7.72
21	E	1059	1032	0.39
21	E	1059	1032	0.38
22	E	940	916	0.81
22	E	940	916	0.81
23	E	567	552	0.54
23	E	567	552	0.54
24	E	351	342	0.06
24	E	351	342	0.06
25	E	258	252	0.15
25	E	258	252	0.15
26	E	180	175	2.64
26	E	180	175	2.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.227
C2	0.000	0.000	1.270
C3	0.000	1.481	-0.727
C4	1.283	-0.741	-0.727
C5	-1.283	-0.741	-0.727
N6	0.000	0.000	2.454
H7	0.000	1.494	-1.825
H8	1.294	-0.747	-1.825
H9	-1.294	-0.747	-1.825
H10	-0.889	2.017	-0.374
H11	0.889	2.017	-0.374
H12	2.191	-0.238	-0.374
H13	1.302	-1.779	-0.374
H14	-1.302	-1.779	-0.374
H15	-2.191	-0.238	-0.374

	C1	C2	C3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4974	1.5634	1.5634	1.5634	2.6816	2.1873	2.1873	2.1873	2.2092	2.2092	2.2092	2.2092	2.2092	2.2092
C2	1.4974		2.4867	2.4867	2.4867	1.1842	3.4368	3.4368	3.4368	2.7497	2.7497	2.7497	2.7497	2.7497	2.7497
C3	1.5634	2.4867		2.5657	2.5657	3.5095	1.0979	2.8007	2.8007	1.0967	1.0967	2.8080	3.5282	3.5282	2.8080
C4	1.5634	2.4867	2.5657		2.5657	3.5095	2.8007	1.0979	2.8007	3.5282	2.8080	1.0967	1.0967	2.8080	3.5282
C5	1.5634	2.4867	2.5657	2.5657		3.5095	2.8007	2.8007	1.0979	2.8080	3.5282	3.5282	2.8080	1.0967	1.0967
N6	2.6816	1.1842	3.5095	3.5095	3.5095		4.5326	4.5326	4.5326	3.5855	3.5855	3.5855	3.5855	3.5855	3.5855
H7	2.1873	3.4368	1.0979	2.8007	2.8007	4.5326		2.5874	2.5874	1.7808	1.7808	3.1480	3.8094	3.8094	3.1480
H8	2.1873	3.4368	2.8007	1.0979	2.8007	4.5326	2.5874		2.5874	3.8094	3.1480	1.7808	1.7808	3.1480	3.8094
H9	2.1873	3.4368	2.8007	2.8007	1.0979	4.5326	2.5874	2.5874		3.1480	3.8094	3.8094	3.1480	1.7808	1.7808
H10	2.2092	2.7497	1.0967	3.5282	2.8080	3.5855	1.7808	3.8094	3.1480		1.7784	3.8181	4.3829	3.8181	2.6045
H11	2.2092	2.7497	1.0967	2.8080	3.5282	3.5855	1.7808	3.1480	3.8094	1.7784		2.6045	3.8181	4.3829	3.8181
H12	2.2092	2.7497	2.8080	1.0967	3.5282	3.5855	3.1480	1.7808	3.8094	3.8181	2.6045		1.7784	3.8181	4.3829
H13	2.2092	2.7497	3.5282	1.0967	2.8080	3.5855	3.8094	1.7808	3.1480	4.3829	3.8181	1.7784		2.6045	3.8181
H14	2.2092	2.7497	3.5282	2.8080	1.0967	3.5855	3.8094	3.1480	1.7808	3.8181	4.3829	3.8181	2.6045		1.7784
H15	2.2092	2.7497	2.8080	3.5282	1.0967	3.5855	3.1480	3.8094	1.7808	2.6045	3.8181	4.3829	3.8181	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	180.000	C1	C3	H7	109.304
C1	C3	H10	111.084	C1	C3	H11	111.084
C1	C4	H8	109.304	C1	C4	H12	111.084
C1	C4	H13	111.084	C1	C5	H9	109.304
C1	C5	H14	111.084	C1	C5	H15	111.084
C2	C1	C3	108.649	C2	C1	C4	108.649
C2	C1	C5	108.649	C3	C1	C4	110.281
C3	C1	C5	110.281	C4	C1	C5	110.281
H7	C3	H10	108.475	H7	C3	H11	108.475
H8	C4	H12	108.475	H8	C4	H13	108.476
H9	C5	H14	108.476	H9	C5	H15	108.475
H10	C3	H11	108.343	H12	C4	H13	108.343
H14	C5	H15	108.343

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

using model chemistry: B3LYP/CEP-121G

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	0.344
2	C	-0.487
3	C	-0.523
4	C	-0.523
5	C	-0.523
6	N	0.235
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.167
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.167
15	H	0.167

<r²>	141.740
(<r²>)^1/2	11.905

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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