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	hartrees
Energy at 0K	-617.967010
Energy at 298.15K	-617.976882
Nuclear repulsion energy	240.311929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3011	39.37
2	A	3056	2934	27.37
3	A	1515	1455	9.79
4	A	1431	1374	3.70
5	A	1179	1132	72.35
6	A	823	790	12.47
7	A	576	553	34.18
8	A	372	357	4.70
9	A	3152	3026	0.00
10	A	1468	1410	0.00
11	A	969	931	0.00
12	A	236	227	0.00
13	A	3155	3029	24.12
13	A	3155	3029	24.11
14	A	3130	3006	4.94
14	A	3130	3006	4.94
15	A	3049	2927	17.42
15	A	3049	2927	17.41
16	A	1498	1438	8.09
16	A	1498	1438	8.10
17	A	1483	1424	0.40
17	A	1483	1424	0.40
18	A	1404	1348	18.24
18	A	1404	1348	18.24
19	A	1264	1214	7.35
19	A	1264	1214	7.35
20	A	1049	1007	0.02
20	A	1049	1007	0.02
21	A	935	898	0.14
21	A	935	898	0.14
22	A	406	390	0.64
22	A	406	390	0.64
23	A	300	288	0.81
23	A	300	288	0.81
24	A	287	275	0.05
24	A	287	275	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.363
Cl2	0.000	0.000	1.483
C3	0.000	1.457	-0.812
C4	1.261	-0.728	-0.812
C5	-1.261	-0.728	-0.812
H6	0.000	1.498	-1.908
H7	1.297	-0.749	-1.908
H8	-1.297	-0.749	-1.908
H9	0.887	1.982	-0.448
H10	-0.887	1.982	-0.448
H11	1.272	-1.759	-0.448
H12	2.160	-0.222	-0.448
H13	-2.160	-0.222	-0.448
H14	-1.272	-1.759	-0.448

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8457	1.5245	1.5245	1.5245	2.1525	2.1525	2.1525	2.1729	2.1729	2.1729	2.1729	2.1729	2.1729
Cl2	1.8457		2.7187	2.7187	2.7187	3.7076	3.7076	3.7076	2.9058	2.9058	2.9058	2.9058	2.9058	2.9058
C3	1.5245	2.7187		2.5229	2.5229	1.0967	2.7836	2.7836	1.0934	1.0934	3.4775	2.7597	2.7597	3.4775
C4	1.5245	2.7187	2.5229		2.5229	2.7836	1.0967	2.7836	2.7597	3.4775	1.0934	1.0934	3.4775	2.7597
C5	1.5245	2.7187	2.5229	2.5229		2.7836	2.7836	1.0967	3.4775	2.7597	2.7597	3.4775	1.0934	1.0934
H6	2.1525	3.7076	1.0967	2.7836	2.7836		2.5945	2.5945	1.7758	1.7758	3.7895	3.1235	3.1235	3.7895
H7	2.1525	3.7076	2.7836	1.0967	2.7836	2.5945		2.5945	3.1235	3.7895	1.7758	1.7758	3.7895	3.1235
H8	2.1525	3.7076	2.7836	2.7836	1.0967	2.5945	2.5945		3.7895	3.1235	3.1235	3.7895	1.7758	1.7758
H9	2.1729	2.9058	1.0934	2.7597	3.4775	1.7758	3.1235	3.7895		1.7745	3.7606	2.5450	3.7606	4.3195
H10	2.1729	2.9058	1.0934	3.4775	2.7597	1.7758	3.7895	3.1235	1.7745		4.3195	3.7606	2.5450	3.7606
H11	2.1729	2.9058	3.4775	1.0934	2.7597	3.7895	1.7758	3.1235	3.7606	4.3195		1.7745	3.7606	2.5450
H12	2.1729	2.9058	2.7597	1.0934	3.4775	3.1235	1.7758	3.7895	2.5450	3.7606	1.7745		4.3195	3.7606
H13	2.1729	2.9058	2.7597	3.4775	1.0934	3.1235	3.7895	1.7758	3.7606	2.5450	3.7606	4.3195		1.7745
H14	2.1729	2.9058	3.4775	2.7597	1.0934	3.7895	3.1235	1.7758	4.3195	3.7606	2.5450	3.7606	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.324	C1	C3	H9	111.129
C1	C3	H10	111.129	C1	C4	H7	109.324
C1	C4	H11	111.129	C1	C4	H12	111.129
C1	C5	H8	109.324	C1	C5	H13	111.129
C1	C5	H14	111.129	Cl2	C1	C3	107.163
Cl2	C1	C4	107.163	Cl2	C1	C5	107.163
C3	C1	C4	111.678	C3	C1	C5	111.678
C4	C1	C5	111.678	H6	C3	H9	108.348
H6	C3	H10	108.348	H7	C4	H11	108.348
H7	C4	H12	108.348	H8	C5	H13	108.348
H8	C5	H14	108.348	H9	C3	H10	108.478
H11	C4	H12	108.478	H13	C5	H14	108.478

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

using model chemistry: B3PW91/6-31+G**

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	0.243
2	Cl	-0.128
3	C	-0.562
4	C	-0.562
5	C	-0.562
6	H	0.166
7	H	0.166
8	H	0.166
9	H	0.179
10	H	0.179
11	H	0.179
12	H	0.179
13	H	0.179
14	H	0.179

<r²>	160.395
(<r²>)^1/2	12.665

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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