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	hartrees
Energy at 0K	-616.259112
Energy at 298.15K	-616.269362
Nuclear repulsion energy	241.089795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	2947	69.60
2	A	3195	2889	48.57
3	A	1651	1493	5.94
4	A	1573	1423	1.51
5	A	1291	1167	82.66
6	A	871	788	21.47
7	A	607	549	51.83
8	A	396	358	6.12
9	A	3270	2957	0.00
10	A	1605	1451	0.00
11	A	1063	962	0.00
12	A	255	231	0.00
13	A	3277	2963	49.09
13	A	3277	2963	49.09
14	A	3248	2938	9.44
14	A	3248	2938	9.44
15	A	3183	2879	18.60
15	A	3183	2879	18.60
16	A	1632	1476	6.53
16	A	1632	1476	6.53
17	A	1620	1465	0.33
17	A	1620	1465	0.33
18	A	1547	1399	8.19
18	A	1547	1399	8.19
19	A	1372	1241	5.09
19	A	1372	1241	5.09
20	A	1147	1037	0.01
20	A	1147	1037	0.01
21	A	1014	917	0.19
21	A	1014	917	0.19
22	A	434	392	0.66
22	A	434	392	0.66
23	A	321	290	0.66
23	A	321	290	0.66
24	A	312	282	0.05
24	A	312	282	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.360
Cl2	0.000	0.000	1.479
C3	0.000	1.455	-0.811
C4	1.260	-0.727	-0.811
C5	-1.260	-0.727	-0.811
H6	0.000	1.498	-1.896
H7	1.297	-0.749	-1.896
H8	-1.297	-0.749	-1.896
H9	0.878	1.976	-0.450
H10	-0.878	1.976	-0.450
H11	1.273	-1.748	-0.450
H12	2.150	-0.228	-0.450
H13	-2.150	-0.228	-0.450
H14	-1.273	-1.748	-0.450

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8387	1.5231	1.5231	1.5231	2.1454	2.1454	2.1454	2.1644	2.1644	2.1644	2.1644	2.1644	2.1644
Cl2	1.8387		2.7126	2.7126	2.7126	3.6922	3.6922	3.6922	2.8979	2.8979	2.8979	2.8979	2.8979	2.8979
C3	1.5231	2.7126		2.5200	2.5200	1.0863	2.7779	2.7779	1.0826	1.0826	3.4656	2.7545	2.7545	3.4656
C4	1.5231	2.7126	2.5200		2.5200	2.7779	1.0863	2.7779	2.7545	3.4656	1.0826	1.0826	3.4656	2.7545
C5	1.5231	2.7126	2.5200	2.5200		2.7779	2.7779	1.0863	3.4656	2.7545	2.7545	3.4656	1.0826	1.0826
H6	2.1454	3.6922	1.0863	2.7779	2.7779		2.5940	2.5940	1.7578	1.7578	3.7744	3.1134	3.1134	3.7744
H7	2.1454	3.6922	2.7779	1.0863	2.7779	2.5940		2.5940	3.1134	3.7744	1.7577	1.7578	3.7744	3.1134
H8	2.1454	3.6922	2.7779	2.7779	1.0863	2.5940	2.5940		3.7744	3.1134	3.1134	3.7744	1.7578	1.7577
H9	2.1644	2.8979	1.0826	2.7545	3.4656	1.7578	3.1134	3.7744		1.7553	3.7456	2.5456	3.7456	4.3009
H10	2.1644	2.8979	1.0826	3.4656	2.7545	1.7578	3.7744	3.1134	1.7553		4.3009	3.7456	2.5456	3.7456
H11	2.1644	2.8979	3.4656	1.0826	2.7545	3.7744	1.7577	3.1134	3.7456	4.3009		1.7553	3.7456	2.5456
H12	2.1644	2.8979	2.7545	1.0826	3.4656	3.1134	1.7578	3.7744	2.5456	3.7456	1.7553		4.3009	3.7456
H13	2.1644	2.8979	2.7545	3.4656	1.0826	3.1134	3.7744	1.7578	3.7456	2.5456	3.7456	4.3009		1.7553
H14	2.1644	2.8979	3.4656	2.7545	1.0826	3.7744	3.1134	1.7577	4.3009	3.7456	2.5456	3.7456	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.467	C1	C3	H9	111.202
C1	C3	H10	111.202	C1	C4	H7	109.467
C1	C4	H11	111.202	C1	C4	H12	111.202
C1	C5	H8	109.467	C1	C5	H13	111.202
C1	C5	H14	111.202	Cl2	C1	C3	107.213
Cl2	C1	C4	107.213	Cl2	C1	C5	107.213
C3	C1	C4	111.632	C3	C1	C5	111.632
C4	C1	C5	111.632	H6	C3	H9	108.276
H6	C3	H10	108.276	H7	C4	H11	108.276
H7	C4	H12	108.276	H8	C5	H13	108.276
H8	C5	H14	108.276	H9	C3	H10	108.324
H11	C4	H12	108.324	H13	C5	H14	108.324

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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Number	Element	Mulliken	CHELPG	ESP
1	C	-0.186	0.522	0.547
2	Cl	-0.157	-0.320	-0.289
3	C	-0.565	-0.315	-0.535
4	C	-0.565	-0.295	-0.478
5	C	-0.565	-0.295	-0.537
6	H	0.212	0.079	0.149
7	H	0.212	0.075	0.136
8	H	0.212	0.075	0.150
9	H	0.234	0.083	0.148
10	H	0.234	0.083	0.148
11	H	0.234	0.077	0.132
12	H	0.234	0.077	0.133
13	H	0.234	0.077	0.148
14	H	0.234	0.077	0.148

	x	y	z	Total
	0.000	0.000	-2.698	2.698
CHELPG
AIM
ESP	0.010	0.002	-2.777	2.777

<r²>	160.088
(<r²>)^1/2	12.653

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-)