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	hartrees
Energy at 0K	-617.940709
Energy at 298.15K	-617.950350
Nuclear repulsion energy	237.568541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3053	3037	26.24
2	A	3031	3015	37.61
3	A	3024	3008	6.15
4	A	2964	2948	33.18
5	A	2954	2938	12.15
6	A	1478	1470	3.72
7	A	1458	1450	3.75
8	A	1446	1438	0.29
9	A	1394	1386	0.55
10	A	1365	1357	5.19
11	A	1216	1209	9.79
12	A	1141	1135	62.82
13	A	1021	1015	0.02
14	A	899	894	0.01
15	A	773	769	11.95
16	A	531	528	32.32
17	A	392	390	0.54
18	A	354	352	7.37
19	A	286	284	0.95
20	A	274	272	0.02
21	A	3053	3037	26.39
22	A	3049	3032	0.00
23	A	3025	3008	5.94
24	A	2955	2939	12.25
25	A	1458	1450	3.86
26	A	1447	1439	0.15
27	A	1431	1423	0.01
28	A	1364	1357	5.08
29	A	1216	1210	9.81
30	A	1022	1016	0.02
31	A	949	944	0.00
32	A	900	895	0.01
33	A	392	389	0.53
34	A	286	284	0.94
35	A	272	271	0.03
36	A	223	221	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.379	0.000	0.000
Cl2	-1.505	0.000	0.000
C3	0.823	1.472	0.000
C4	0.823	-0.736	1.275
C5	0.823	-0.736	-1.275
H6	1.926	1.522	0.000
H7	1.926	-0.765	1.315
H8	1.926	-0.765	-1.315
H9	0.454	1.999	0.892
H10	0.454	1.999	-0.892
H11	0.451	-1.771	1.286
H12	0.458	-0.225	2.177
H13	0.458	-0.225	-2.177
H14	0.451	-1.771	-1.286

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8847	1.5376	1.5376	1.5376	2.1693	2.1692	2.1692	2.1900	2.1900	2.1897	2.1898	2.1898	2.1897
Cl2	1.8847		2.7545	2.7546	2.7546	3.7532	3.7531	3.7531	2.9377	2.9377	2.9355	2.9397	2.9397	2.9355
C3	1.5376	2.7545		2.5502	2.5502	1.1040	2.8196	2.8196	1.0996	1.0996	3.5087	2.7842	2.7842	3.5087
C4	1.5376	2.7546	2.5502		2.5498	2.8177	1.1039	2.8152	2.7860	3.5089	1.0995	1.0995	3.5086	2.7867
C5	1.5376	2.7546	2.5502	2.5498		2.8177	2.8152	1.1039	3.5089	2.7860	2.7867	3.5086	1.0995	1.0995
H6	2.1693	3.7532	1.1040	2.8177	2.8177		2.6375	2.6375	1.7857	1.7857	3.8300	3.1533	3.1533	3.8300
H7	2.1692	3.7531	2.8196	1.1039	2.8152	2.6375		2.6303	3.1590	3.8306	1.7855	1.7860	3.8264	3.1547
H8	2.1692	3.7531	2.8196	2.8152	1.1039	2.6375	2.6303		3.8306	3.1590	3.1547	3.8264	1.7860	1.7855
H9	2.1900	2.9377	1.0996	2.7860	3.5089	1.7857	3.1590	3.8306		1.7848	3.7901	2.5676	3.7898	4.3536
H10	2.1900	2.9377	1.0996	3.5089	2.7860	1.7857	3.8306	3.1590	1.7848		4.3536	3.7898	2.5676	3.7901
H11	2.1897	2.9355	3.5087	1.0995	2.7867	3.8300	1.7855	3.1547	3.7901	4.3536		1.7849	3.7923	2.5715
H12	2.1898	2.9397	2.7842	1.0995	3.5086	3.1533	1.7860	3.8264	2.5676	3.7898	1.7849		4.3538	3.7923
H13	2.1898	2.9397	2.7842	3.5086	1.0995	3.1533	3.8264	1.7860	3.7898	2.5676	3.7923	4.3538		1.7849
H14	2.1897	2.9355	3.5087	2.7867	1.0995	3.8300	3.1547	1.7855	4.3536	3.7901	2.5715	3.7923	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.315	C1	C3	H9	111.199
C1	C3	H10	111.199	C1	C4	H7	109.308
C1	C4	H11	111.181	C1	C4	H12	111.191
C1	C5	H8	109.308	C1	C5	H13	111.191
C1	C5	H14	111.181	Cl2	C1	C3	106.757
Cl2	C1	C4	106.763	Cl2	C1	C5	106.763
C3	C1	C4	112.049	C3	C1	C5	112.049
C4	C1	C5	112.022	H6	C3	H9	108.268
H6	C3	H10	108.268	H7	C4	H11	108.259
H7	C4	H12	108.296	H8	C5	H13	108.296
H8	C5	H14	108.259	H9	C3	H10	108.500
H11	C4	H12	108.515	H13	C5	H14	108.515

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.284
2	Cl	-0.246
3	C	-0.350
4	C	-0.350
5	C	-0.350
6	H	0.103
7	H	0.103
8	H	0.103
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117

	x	y	z	Total
	2.384	-0.001	0.000	2.384
CHELPG
AIM
ESP

	x	y	z
x	9.794	-0.001	0.000
y	-0.001	8.049	0.000
z	0.000	0.000	8.047

<r²>	163.402
(<r²>)^1/2	12.783

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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