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	hartrees
Energy at 0K	-618.154983
Energy at 298.15K	-618.164832
HF Energy	-618.154983
Nuclear repulsion energy	240.315895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2986	36.84
2	A₁	3037	2923	33.10
3	A₁	1516	1459	6.45
4	A₁	1435	1381	1.67
5	A₁	1180	1136	61.31
6	A₁	807	777	11.59
7	A₁	561	540	30.43
8	A₁	369	355	5.84
9	A₂	3117	3001	0.00
10	A₂	1472	1417	0.00
11	A₂	977	941	0.00
12	A₂	235	226	0.00
13	E	3122	3005	26.36
13	E	3122	3005	26.37
14	E	3095	2979	5.71
14	E	3095	2979	5.71
15	E	3028	2915	12.84
15	E	3028	2915	12.83
16	E	1499	1442	7.14
16	E	1499	1442	7.14
17	E	1487	1431	0.15
17	E	1487	1431	0.15
18	E	1407	1355	12.69
18	E	1407	1355	12.69
19	E	1258	1211	7.07
19	E	1258	1211	7.07
20	E	1052	1013	0.00
20	E	1052	1013	0.00
21	E	933	898	0.00
21	E	933	898	0.00
22	E	406	391	0.50
22	E	406	391	0.50
23	E	299	288	0.78
23	E	299	288	0.78
24	E	281	271	0.06
24	E	281	271	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.322
Cl2	0.000	0.000	1.474
C3	0.000	1.416	-0.817
C4	1.227	-0.708	-0.817
C5	-1.227	-0.708	-0.817
H6	0.000	1.417	-1.872
H7	1.227	-0.708	-1.872
H8	-1.227	-0.708	-1.872
H9	0.860	1.928	-0.469
H10	-0.860	1.928	-0.469
H11	1.240	-1.709	-0.469
H12	2.100	-0.220	-0.469
H13	-2.100	-0.220	-0.469
H14	-1.240	-1.709	-0.469

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.7968	1.5001	1.5001	1.5001	2.0992	2.0992	2.0992	2.1165	2.1165	2.1165	2.1165	2.1165	2.1165
Cl2	1.7968		2.6935	2.6935	2.6935	3.6335	3.6335	3.6335	2.8694	2.8694	2.8694	2.8694	2.8694	2.8694
C3	1.5001	2.6935		2.4531	2.4531	1.0548	2.6706	2.6706	1.0595	1.0595	3.3802	2.6847	2.6847	3.3802
C4	1.5001	2.6935	2.4531		2.4531	2.6706	1.0548	2.6706	2.6847	3.3802	1.0595	1.0595	3.3802	2.6847
C5	1.5001	2.6935	2.4531	2.4531		2.6706	2.6706	1.0548	3.3802	2.6847	2.6847	3.3802	1.0595	1.0595
H6	2.0992	3.6335	1.0548	2.6706	2.6706		2.4539	2.4539	1.7230	1.7230	3.6435	3.0092	3.0092	3.6435
H7	2.0992	3.6335	2.6706	1.0548	2.6706	2.4539		2.4539	3.0092	3.6435	1.7230	1.7230	3.6435	3.0092
H8	2.0992	3.6335	2.6706	2.6706	1.0548	2.4539	2.4539		3.6435	3.0092	3.0092	3.6435	1.7230	1.7230
H9	2.1165	2.8694	1.0595	2.6847	3.3802	1.7230	3.0092	3.6435		1.7195	3.6571	2.4805	3.6571	4.1999
H10	2.1165	2.8694	1.0595	3.3802	2.6847	1.7230	3.6435	3.0092	1.7195		4.1999	3.6571	2.4805	3.6571
H11	2.1165	2.8694	3.3802	1.0595	2.6847	3.6435	1.7230	3.0092	3.6571	4.1999		1.7195	3.6571	2.4805
H12	2.1165	2.8694	2.6847	1.0595	3.3802	3.0092	1.7230	3.6435	2.4805	3.6571	1.7195		4.1999	3.6571
H13	2.1165	2.8694	2.6847	3.3802	1.0595	3.0092	3.6435	1.7230	3.6571	2.4805	3.6571	4.1999		1.7195
H14	2.1165	2.8694	3.3802	2.6847	1.0595	3.6435	3.0092	1.7230	4.1999	3.6571	2.4805	3.6571	1.7195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.262	C1	C3	H9	110.375
C1	C3	H10	110.375	C1	C4	H7	109.262
C1	C4	H11	110.375	C1	C4	H12	110.375
C1	C5	H8	109.262	C1	C5	H13	110.375
C1	C5	H14	110.375	Cl2	C1	C3	109.239
Cl2	C1	C4	109.239	Cl2	C1	C5	109.239
C3	C1	C4	109.703	C3	C1	C5	109.703
C4	C1	C5	109.703	H6	C3	H9	109.163
H6	C3	H10	109.163	H7	C4	H11	109.163
H7	C4	H12	109.163	H8	C5	H13	109.163
H8	C5	H14	109.163	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: B3LYP/Def2TZVPP

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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Number	Element	Mulliken
1	C	0.210
2	Cl	-0.228
3	C	-0.261
4	C	-0.261
5	C	-0.261
6	H	0.077
7	H	0.077
8	H	0.077
9	H	0.095
10	H	0.095
11	H	0.095
12	H	0.095
13	H	0.095
14	H	0.095

<r²>	160.602
(<r²>)^1/2	12.673

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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