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	hartrees
Energy at 0K	-616.271947
Energy at 298.15K	-616.282187
Nuclear repulsion energy	241.003425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	2946	60.35
2	A	3176	2885	42.18
3	A	1633	1483	5.67
4	A	1558	1415	1.63
5	A	1281	1164	85.59
6	A	868	788	20.81
7	A	604	549	51.60
8	A	395	359	6.54
9	A	3254	2957	0.00
10	A	1589	1443	0.00
11	A	1055	958	0.00
12	A	248	225	0.00
13	A	3261	2963	41.31
13	A	3261	2963	41.31
14	A	3233	2937	7.90
14	A	3233	2937	7.90
15	A	3165	2875	15.79
15	A	3165	2875	15.79
16	A	1615	1467	6.04
16	A	1615	1467	6.04
17	A	1603	1457	0.41
17	A	1603	1457	0.41
18	A	1533	1393	8.84
18	A	1533	1393	8.84
19	A	1365	1240	5.39
19	A	1365	1240	5.39
20	A	1138	1034	0.02
20	A	1138	1034	0.02
21	A	1007	915	0.20
21	A	1007	915	0.20
22	A	433	393	0.68
22	A	433	393	0.68
23	A	320	291	0.74
23	A	320	291	0.74
24	A	309	281	0.01
24	A	309	281	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.361
Cl2	0.000	0.000	1.479
C3	0.000	1.456	-0.811
C4	1.261	-0.728	-0.811
C5	-1.261	-0.728	-0.811
H6	0.000	1.495	-1.897
H7	1.295	-0.748	-1.897
H8	-1.295	-0.748	-1.897
H9	0.879	1.975	-0.449
H10	-0.879	1.975	-0.449
H11	1.271	-1.749	-0.449
H12	2.150	-0.226	-0.449
H13	-2.150	-0.226	-0.449
H14	-1.271	-1.749	-0.449

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8405	1.5236	1.5236	1.5236	2.1437	2.1437	2.1437	2.1635	2.1635	2.1635	2.1635	2.1635	2.1635
Cl2	1.8405		2.7137	2.7137	2.7137	3.6929	3.6929	3.6929	2.8967	2.8967	2.8967	2.8967	2.8967	2.8967
C3	1.5236	2.7137		2.5214	2.5214	1.0873	2.7769	2.7769	1.0835	1.0835	3.4664	2.7534	2.7534	3.4664
C4	1.5236	2.7137	2.5214		2.5214	2.7769	1.0873	2.7769	2.7534	3.4664	1.0835	1.0835	3.4664	2.7534
C5	1.5236	2.7137	2.5214	2.5214		2.7769	2.7769	1.0873	3.4664	2.7534	2.7534	3.4664	1.0835	1.0835
H6	2.1437	3.6929	1.0873	2.7769	2.7769		2.5894	2.5894	1.7614	1.7614	3.7732	3.1116	3.1116	3.7732
H7	2.1437	3.6929	2.7769	1.0873	2.7769	2.5894		2.5894	3.1116	3.7732	1.7614	1.7614	3.7732	3.1116
H8	2.1437	3.6929	2.7769	2.7769	1.0873	2.5894	2.5894		3.7732	3.1116	3.1116	3.7732	1.7614	1.7614
H9	2.1635	2.8967	1.0835	2.7534	3.4664	1.7614	3.1116	3.7732		1.7588	3.7443	2.5411	3.7443	4.2999
H10	2.1635	2.8967	1.0835	3.4664	2.7534	1.7614	3.7732	3.1116	1.7588		4.2999	3.7443	2.5411	3.7443
H11	2.1635	2.8967	3.4664	1.0835	2.7534	3.7732	1.7614	3.1116	3.7443	4.2999		1.7588	3.7443	2.5411
H12	2.1635	2.8967	2.7534	1.0835	3.4664	3.1116	1.7614	3.7732	2.5411	3.7443	1.7588		4.2999	3.7443
H13	2.1635	2.8967	2.7534	3.4664	1.0835	3.1116	3.7732	1.7614	3.7443	2.5411	3.7443	4.2999		1.7588
H14	2.1635	2.8967	3.4664	2.7534	1.0835	3.7732	3.1116	1.7614	4.2999	3.7443	2.5411	3.7443	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.239	C1	C3	H9	111.043
C1	C3	H10	111.043	C1	C4	H7	109.239
C1	C4	H11	111.043	C1	C4	H12	111.043
C1	C5	H8	109.239	C1	C5	H13	111.043
C1	C5	H14	111.043	Cl2	C1	C3	107.168
Cl2	C1	C4	107.168	Cl2	C1	C5	107.168
C3	C1	C4	111.673	C3	C1	C5	111.673
C4	C1	C5	111.673	H6	C3	H9	108.465
H6	C3	H10	108.465	H7	C4	H11	108.465
H7	C4	H12	108.465	H8	C5	H13	108.465
H8	C5	H14	108.465	H9	C3	H10	108.513
H11	C4	H12	108.513	H13	C5	H14	108.513

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

using model chemistry: HF/6-311G**

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	-0.327
2	Cl	-0.162
3	C	-0.161
4	C	-0.161
5	C	-0.161
6	H	0.094
7	H	0.094
8	H	0.094
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115
13	H	0.115
14	H	0.115

<r²>	160.057
(<r²>)^1/2	12.651

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

using model chemistry: HF/6-311G**

States and conformations

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