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	hartrees
Energy at 0K	-618.043950
Energy at 298.15K	-618.053794
Nuclear repulsion energy	241.165380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	2995	37.02
2	A	3042	2925	26.93
3	A	1507	1449	6.63
4	A	1422	1367	2.72
5	A	1175	1130	66.03
6	A	819	788	10.37
7	A	574	552	27.97
8	A	367	352	4.60
9	A	3129	3009	0.00
10	A	1461	1405	0.00
11	A	967	930	0.00
12	A	232	223	0.00
13	A	3133	3013	23.65
13	A	3133	3013	23.64
14	A	3108	2989	4.55
14	A	3108	2989	4.55
15	A	3035	2918	13.21
15	A	3035	2918	13.21
16	A	1490	1432	6.89
16	A	1490	1432	6.89
17	A	1476	1420	0.19
17	A	1476	1420	0.19
18	A	1396	1342	16.09
18	A	1396	1342	16.09
19	A	1260	1212	7.02
19	A	1260	1212	7.02
20	A	1046	1006	0.02
20	A	1046	1006	0.02
21	A	932	896	0.09
21	A	932	896	0.09
22	A	400	385	0.49
22	A	400	385	0.49
23	A	296	284	0.81
23	A	296	284	0.81
24	A	279	268	0.04
24	A	279	268	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.363
Cl2	0.000	0.000	1.477
C3	0.000	1.452	-0.809
C4	1.257	-0.726	-0.809
C5	-1.257	-0.726	-0.809
H6	0.000	1.496	-1.902
H7	1.296	-0.748	-1.902
H8	-1.296	-0.748	-1.902
H9	0.884	1.974	-0.444
H10	-0.884	1.974	-0.444
H11	1.267	-1.753	-0.444
H12	2.152	-0.221	-0.444
H13	-2.152	-0.221	-0.444
H14	-1.267	-1.753	-0.444

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8399	1.5188	1.5188	1.5188	2.1463	2.1463	2.1463	2.1644	2.1644	2.1644	2.1644	2.1644	2.1644
Cl2	1.8399		2.7083	2.7083	2.7083	3.6953	3.6953	3.6953	2.8933	2.8933	2.8933	2.8933	2.8933	2.8933
C3	1.5188	2.7083		2.5144	2.5144	1.0935	2.7768	2.7768	1.0899	1.0899	3.4652	2.7495	2.7495	3.4652
C4	1.5188	2.7083	2.5144		2.5144	2.7768	1.0935	2.7768	2.7495	3.4652	1.0899	1.0899	3.4652	2.7495
C5	1.5188	2.7083	2.5144	2.5144		2.7768	2.7768	1.0935	3.4652	2.7495	2.7495	3.4652	1.0899	1.0899
H6	2.1463	3.6953	1.0935	2.7768	2.7768		2.5911	2.5911	1.7704	1.7704	3.7795	3.1146	3.1146	3.7795
H7	2.1463	3.6953	2.7768	1.0935	2.7768	2.5911		2.5911	3.1146	3.7795	1.7704	1.7704	3.7795	3.1146
H8	2.1463	3.6953	2.7768	2.7768	1.0935	2.5911	2.5911		3.7795	3.1146	3.1146	3.7795	1.7704	1.7704
H9	2.1644	2.8933	1.0899	2.7495	3.4652	1.7704	3.1146	3.7795		1.7690	3.7462	2.5342	3.7462	4.3031
H10	2.1644	2.8933	1.0899	3.4652	2.7495	1.7704	3.7795	3.1146	1.7690		4.3031	3.7462	2.5342	3.7462
H11	2.1644	2.8933	3.4652	1.0899	2.7495	3.7795	1.7704	3.1146	3.7462	4.3031		1.7690	3.7462	2.5342
H12	2.1644	2.8933	2.7495	1.0899	3.4652	3.1146	1.7704	3.7795	2.5342	3.7462	1.7690		4.3032	3.7462
H13	2.1644	2.8933	2.7495	3.4652	1.0899	3.1146	3.7795	1.7704	3.7462	2.5342	3.7462	4.3032		1.7690
H14	2.1644	2.8933	3.4652	2.7495	1.0899	3.7795	3.1146	1.7704	4.3031	3.7462	2.5342	3.7462	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.417	C1	C3	H9	111.068
C1	C3	H10	111.068	C1	C4	H7	109.417
C1	C4	H11	111.068	C1	C4	H12	111.068
C1	C5	H8	109.417	C1	C5	H13	111.068
C1	C5	H14	111.068	Cl2	C1	C3	107.096
Cl2	C1	C4	107.096	Cl2	C1	C5	107.096
C3	C1	C4	111.738	C3	C1	C5	111.738
C4	C1	C5	111.738	H6	C3	H9	108.358
H6	C3	H10	108.358	H7	C4	H11	108.358
H7	C4	H12	108.358	H8	C5	H13	108.358
H8	C5	H14	108.358	H9	C3	H10	108.490
H11	C4	H12	108.490	H13	C5	H14	108.490

All results from a given calculation for CH₃CCl(CH₃)CH₃ (Propane, 2-chloro-2-methyl-)

using model chemistry: B3PW91/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	0.027
2	Cl	-0.201
3	C	-0.246
4	C	-0.246
5	C	-0.246
6	H	0.089
7	H	0.089
8	H	0.089
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.107

<r²>	159.234
(<r²>)^1/2	12.619

All results from a given calculation for CH3CCl(CH3)CH3 (Propane, 2-chloro-2-methyl-)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCl(CH₃)CH₃ (Propane, 2-chloro-2-methyl-)