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	hartrees
Energy at 0K	-618.007106
Energy at 298.15K	-618.016914
Nuclear repulsion energy	241.207696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3010	37.79
2	A	3069	2931	22.45
3	A	1519	1450	6.80
4	A	1429	1364	3.36
5	A	1180	1127	69.85
6	A	830	793	11.29
7	A	580	554	33.61
8	A	364	348	3.53
9	A	3169	3026	0.00
10	A	1472	1406	0.00
11	A	967	923	0.00
12	A	235	225	0.00
13	A	3172	3029	22.72
13	A	3172	3029	22.73
14	A	3148	3005	4.61
14	A	3148	3005	4.62
15	A	3063	2925	13.23
15	A	3063	2925	13.25
16	A	1501	1433	5.25
16	A	1501	1433	5.25
17	A	1488	1421	0.69
17	A	1488	1421	0.69
18	A	1405	1341	14.37
18	A	1405	1341	14.36
19	A	1271	1213	7.14
19	A	1271	1213	7.13
20	A	1049	1001	0.01
20	A	1049	1001	0.01
21	A	936	893	0.33
21	A	936	893	0.33
22	A	394	376	0.78
22	A	394	376	0.78
23	A	294	281	0.98
23	A	294	281	0.98
24	A	281	269	0.04
24	A	281	269	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.360
Cl2	0.000	0.000	1.476
C3	0.000	1.452	-0.809
C4	1.257	-0.726	-0.809
C5	-1.257	-0.726	-0.809
H6	0.000	1.493	-1.903
H7	1.293	-0.746	-1.903
H8	-1.293	-0.746	-1.903
H9	0.886	1.974	-0.444
H10	-0.886	1.974	-0.444
H11	1.267	-1.754	-0.444
H12	2.153	-0.220	-0.444
H13	-2.153	-0.220	-0.444
H14	-1.267	-1.754	-0.444

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8361	1.5195	1.5195	1.5195	2.1466	2.1466	2.1466	2.1654	2.1654	2.1654	2.1654	2.1654	2.1654
Cl2	1.8361		2.7071	2.7071	2.7071	3.6937	3.6937	3.6937	2.8931	2.8931	2.8931	2.8931	2.8931	2.8931
C3	1.5195	2.7071		2.5144	2.5144	1.0944	2.7747	2.7747	1.0912	1.0912	3.4663	2.7496	2.7496	3.4663
C4	1.5195	2.7071	2.5144		2.5144	2.7747	1.0944	2.7747	2.7496	3.4663	1.0912	1.0912	3.4663	2.7496
C5	1.5195	2.7071	2.5144	2.5144		2.7747	2.7747	1.0944	3.4663	2.7496	2.7496	3.4663	1.0912	1.0912
H6	2.1466	3.6937	1.0944	2.7747	2.7747		2.5856	2.5856	1.7728	1.7728	3.7781	3.1133	3.1133	3.7781
H7	2.1466	3.6937	2.7747	1.0944	2.7747	2.5856		2.5856	3.1133	3.7781	1.7728	1.7728	3.7781	3.1133
H8	2.1466	3.6937	2.7747	2.7747	1.0944	2.5856	2.5856		3.7781	3.1133	3.1133	3.7781	1.7728	1.7728
H9	2.1654	2.8931	1.0912	2.7496	3.4663	1.7728	3.1133	3.7781		1.7719	3.7477	2.5332	3.7477	4.3051
H10	2.1654	2.8931	1.0912	3.4663	2.7496	1.7728	3.7781	3.1133	1.7719		4.3051	3.7477	2.5332	3.7477
H11	2.1654	2.8931	3.4663	1.0912	2.7496	3.7781	1.7728	3.1133	3.7477	4.3051		1.7719	3.7477	2.5332
H12	2.1654	2.8931	2.7496	1.0912	3.4663	3.1133	1.7728	3.7781	2.5332	3.7477	1.7719		4.3051	3.7477
H13	2.1654	2.8931	2.7496	3.4663	1.0912	3.1133	3.7781	1.7728	3.7477	2.5332	3.7477	4.3051		1.7719
H14	2.1654	2.8931	3.4663	2.7496	1.0912	3.7781	3.1133	1.7728	4.3051	3.7477	2.5332	3.7477	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.337	C1	C3	H9	111.016
C1	C3	H10	111.016	C1	C4	H7	109.337
C1	C4	H11	111.016	C1	C4	H12	111.016
C1	C5	H8	109.337	C1	C5	H13	111.016
C1	C5	H14	111.016	Cl2	C1	C3	107.184
Cl2	C1	C4	107.184	Cl2	C1	C5	107.184
C3	C1	C4	111.658	C3	C1	C5	111.658
C4	C1	C5	111.658	H6	C3	H9	108.413
H6	C3	H10	108.413	H7	C4	H11	108.413
H7	C4	H12	108.413	H8	C5	H13	108.413
H8	C5	H14	108.413	H9	C3	H10	108.571
H11	C4	H12	108.571	H13	C5	H14	108.571

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

using model chemistry: B1B95/6-31G**

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	-0.155
2	Cl	-0.094
3	C	-0.322
4	C	-0.322
5	C	-0.322
6	H	0.125
7	H	0.125
8	H	0.125
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140
13	H	0.140
14	H	0.140

<r²>	158.885
(<r²>)^1/2	12.605

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

using model chemistry: B1B95/6-31G**

States and conformations

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