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	hartrees
Energy at 0K	-618.122580
Energy at 298.15K	-618.132453
Nuclear repulsion energy	239.496957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3001	47.69
2	A	3040	2938	37.37
3	A	1534	1482	8.47
4	A	1448	1399	2.33
5	A	1185	1145	72.88
6	A	808	781	13.06
7	A	557	538	37.61
8	A	369	357	7.04
9	A	3120	3015	0.00
10	A	1486	1436	0.00
11	A	984	951	0.00
12	A	238	230	0.00
13	A	3125	3020	33.67
13	A	3125	3020	33.66
14	A	3097	2993	6.80
14	A	3097	2993	6.80
15	A	3031	2929	13.95
15	A	3031	2929	13.95
16	A	1515	1464	7.87
16	A	1515	1464	7.87
17	A	1502	1452	0.36
17	A	1502	1452	0.36
18	A	1420	1372	14.49
18	A	1420	1372	14.50
19	A	1266	1223	8.17
19	A	1266	1223	8.17
20	A	1058	1022	0.02
20	A	1058	1022	0.02
21	A	937	906	0.08
21	A	937	906	0.08
22	A	407	393	0.46
22	A	407	393	0.46
23	A	300	290	0.71
23	A	300	290	0.71
24	A	288	278	0.05
24	A	288	278	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.374
Cl2	0.000	0.000	1.493
C3	0.000	1.460	-0.817
C4	1.264	-0.730	-0.817
C5	-1.264	-0.730	-0.817
H6	0.000	1.510	-1.911
H7	1.308	-0.755	-1.911
H8	-1.308	-0.755	-1.911
H9	0.885	1.984	-0.452
H10	-0.885	1.984	-0.452
H11	1.276	-1.758	-0.452
H12	2.161	-0.226	-0.452
H13	-2.161	-0.226	-0.452
H14	-1.276	-1.758	-0.452

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8669	1.5254	1.5254	1.5254	2.1548	2.1548	2.1548	2.1739	2.1739	2.1739	2.1739	2.1739	2.1739
Cl2	1.8669		2.7323	2.7323	2.7323	3.7239	3.7239	3.7239	2.9157	2.9157	2.9157	2.9157	2.9157	2.9157
C3	1.5254	2.7323		2.5284	2.5284	1.0953	2.7954	2.7954	1.0914	1.0914	3.4811	2.7646	2.7646	3.4811
C4	1.5254	2.7323	2.5284		2.5284	2.7954	1.0953	2.7954	2.7646	3.4811	1.0914	1.0914	3.4811	2.7646
C5	1.5254	2.7323	2.5284	2.5284		2.7954	2.7954	1.0953	3.4811	2.7646	2.7646	3.4811	1.0914	1.0914
H6	2.1548	3.7239	1.0953	2.7954	2.7954		2.6161	2.6161	1.7710	1.7710	3.8003	3.1325	3.1325	3.8003
H7	2.1548	3.7239	2.7954	1.0953	2.7954	2.6161		2.6161	3.1325	3.8003	1.7710	1.7710	3.8003	3.1325
H8	2.1548	3.7239	2.7954	2.7954	1.0953	2.6161	2.6161		3.8003	3.1325	3.1325	3.8003	1.7710	1.7710
H9	2.1739	2.9157	1.0914	2.7646	3.4811	1.7710	3.1325	3.8003		1.7697	3.7629	2.5518	3.7629	4.3215
H10	2.1739	2.9157	1.0914	3.4811	2.7646	1.7710	3.8003	3.1325	1.7697		4.3215	3.7629	2.5518	3.7629
H11	2.1739	2.9157	3.4811	1.0914	2.7646	3.8003	1.7710	3.1325	3.7629	4.3215		1.7697	3.7629	2.5518
H12	2.1739	2.9157	2.7646	1.0914	3.4811	3.1325	1.7710	3.8003	2.5518	3.7629	1.7697		4.3215	3.7629
H13	2.1739	2.9157	2.7646	3.4811	1.0914	3.1325	3.8003	1.7710	3.7629	2.5518	3.7629	4.3215		1.7697
H14	2.1739	2.9157	3.4811	2.7646	1.0914	3.8003	3.1325	1.7710	4.3215	3.7629	2.5518	3.7629	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.518	C1	C3	H9	111.267
C1	C3	H10	111.267	C1	C4	H7	109.518
C1	C4	H11	111.267	C1	C4	H12	111.267
C1	C5	H8	109.518	C1	C5	H13	111.267
C1	C5	H14	111.267	Cl2	C1	C3	106.869
Cl2	C1	C4	106.869	Cl2	C1	C5	106.869
C3	C1	C4	111.943	C3	C1	C5	111.943
C4	C1	C5	111.943	H6	C3	H9	108.174
H6	C3	H10	108.174	H7	C4	H11	108.174
H7	C4	H12	108.174	H8	C5	H13	108.174
H8	C5	H14	108.174	H9	C3	H10	108.337
H11	C4	H12	108.337	H13	C5	H14	108.337

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	-0.194	0.495
2	Cl	-0.118	-0.259
3	C	-0.564	-0.527
4	C	-0.564	-0.470
5	C	-0.564	-0.528
6	H	0.209	0.150
7	H	0.209	0.137
8	H	0.209	0.151
9	H	0.229	0.147
10	H	0.229	0.147
11	H	0.229	0.131
12	H	0.229	0.131
13	H	0.229	0.147
14	H	0.229	0.146

	x	y	z	Total
	0.000	0.000	-2.547	2.547
CHELPG
AIM
ESP	0.009	0.001	-2.640	2.640

<r²>	161.794
(<r²>)^1/2	12.720

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

using model chemistry: B3LYP/6-311G*

States and conformations

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