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	hartrees
Energy at 0K	-615.012762
Energy at 298.15K	-615.022644
Nuclear repulsion energy	236.863591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3016	21.04
2	A	3056	2949	26.04
3	A	1576	1521	10.71
4	A	1480	1428	2.82
5	A	1216	1173	87.86
6	A	802	774	13.74
7	A	541	522	36.22
8	A	360	347	8.13
9	A	3144	3034	0.00
10	A	1532	1478	0.00
11	A	1024	988	0.00
12	A	250	241	0.00
13	A	3150	3039	18.95
13	A	3150	3039	18.94
14	A	3119	3009	5.21
14	A	3119	3009	5.20
15	A	3048	2941	6.33
15	A	3048	2941	6.33
16	A	1560	1505	8.12
16	A	1560	1505	8.12
17	A	1547	1493	1.12
17	A	1547	1493	1.12
18	A	1456	1405	18.96
18	A	1456	1405	18.96
19	A	1287	1242	16.25
19	A	1287	1242	16.25
20	A	1081	1043	0.06
20	A	1081	1043	0.06
21	A	952	918	0.20
21	A	952	918	0.20
22	A	402	388	0.41
22	A	402	388	0.41
23	A	295	285	1.45
23	A	295	285	1.45
24	A	285	275	0.08
24	A	285	275	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.414
Cl2	0.000	0.000	1.527
C3	0.000	1.469	-0.832
C4	1.272	-0.735	-0.832
C5	-1.272	-0.735	-0.832
H6	0.000	1.526	-1.928
H7	1.322	-0.763	-1.928
H8	-1.322	-0.763	-1.928
H9	0.890	1.978	-0.452
H10	-0.890	1.978	-0.452
H11	1.268	-1.760	-0.452
H12	2.158	-0.219	-0.452
H13	-2.158	-0.219	-0.452
H14	-1.268	-1.760	-0.452

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9411	1.5273	1.5273	1.5273	2.1500	2.1500	2.1500	2.1694	2.1694	2.1694	2.1694	2.1694	2.1694
Cl2	1.9411		2.7790	2.7790	2.7790	3.7774	3.7774	3.7774	2.9363	2.9363	2.9363	2.9363	2.9363	2.9363
C3	1.5273	2.7790		2.5445	2.5445	1.0979	2.8164	2.8164	1.0932	1.0932	3.4896	2.7658	2.7658	3.4896
C4	1.5273	2.7790	2.5445		2.5445	2.8164	1.0979	2.8164	2.7658	3.4896	1.0932	1.0932	3.4896	2.7658
C5	1.5273	2.7790	2.5445	2.5445		2.8164	2.8164	1.0979	3.4896	2.7658	2.7658	3.4896	1.0932	1.0932
H6	2.1500	3.7774	1.0979	2.8164	2.8164		2.6436	2.6436	1.7819	1.7819	3.8190	3.1434	3.1434	3.8190
H7	2.1500	3.7774	2.8164	1.0979	2.8164	2.6436		2.6436	3.1434	3.8190	1.7819	1.7819	3.8190	3.1434
H8	2.1500	3.7774	2.8164	2.8164	1.0979	2.6436	2.6436		3.8190	3.1434	3.1434	3.8190	1.7819	1.7819
H9	2.1694	2.9363	1.0932	2.7658	3.4896	1.7819	3.1434	3.8190		1.7793	3.7569	2.5367	3.7569	4.3160
H10	2.1694	2.9363	1.0932	3.4896	2.7658	1.7819	3.8190	3.1434	1.7793		4.3160	3.7569	2.5367	3.7569
H11	2.1694	2.9363	3.4896	1.0932	2.7658	3.8190	1.7819	3.1434	3.7569	4.3160		1.7793	3.7569	2.5367
H12	2.1694	2.9363	2.7658	1.0932	3.4896	3.1434	1.7819	3.8190	2.5367	3.7569	1.7793		4.3160	3.7569
H13	2.1694	2.9363	2.7658	3.4896	1.0932	3.1434	3.8190	1.7819	3.7569	2.5367	3.7569	4.3160		1.7793
H14	2.1694	2.9363	3.4896	2.7658	1.0932	3.8190	3.1434	1.7819	4.3160	3.7569	2.5367	3.7569	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	108.867	C1	C3	H9	110.666
C1	C3	H10	110.666	C1	C4	H7	108.867
C1	C4	H11	110.666	C1	C4	H12	110.666
C1	C5	H8	108.867	C1	C5	H13	110.666
C1	C5	H14	110.666	Cl2	C1	C3	105.878
Cl2	C1	C4	105.878	Cl2	C1	C5	105.878
C3	C1	C4	112.813	C3	C1	C5	112.813
C4	C1	C5	112.813	H6	C3	H9	108.826
H6	C3	H10	108.826	H7	C4	H11	108.826
H7	C4	H12	108.826	H8	C5	H13	108.826
H8	C5	H14	108.826	H9	C3	H10	108.947
H11	C4	H12	108.947	H13	C5	H14	108.947

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.264	0.439
2	Cl	-0.092	-0.284
3	C	-0.505	-0.548
4	C	-0.505	-0.507
5	C	-0.505	-0.548
6	H	0.197	0.163
7	H	0.197	0.153
8	H	0.197	0.163
9	H	0.214	0.166
10	H	0.214	0.165
11	H	0.214	0.154
12	H	0.214	0.154
13	H	0.214	0.165
14	H	0.214	0.165

	x	y	z	Total
	0.000	0.000	-3.009	3.009
CHELPG
AIM
ESP	0.007	0.001	-3.086	3.086

<r²>	164.499
(<r²>)^1/2	12.826

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

using model chemistry: B3LYP/3-21G

States and conformations

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