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	hartrees
Energy at 0K	-618.060141
Energy at 298.15K	-618.069907
HF Energy	-618.060141
Nuclear repulsion energy	239.820323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	3011	44.07
2	A₁	2979	2941	38.39
3	A₁	1488	1468	6.25
4	A₁	1401	1383	1.30
5	A₁	1148	1133	62.93
6	A₁	788	777	11.40
7	A₁	540	533	31.89
8	A₁	362	358	7.40
9	A₂	3067	3027	0.00
10	A₂	1441	1422	0.00
11	A₂	954	941	0.00
12	A₂	231	228	0.00
13	E	3072	3032	30.81
13	E	3072	3032	30.81
14	E	3043	3003	6.81
14	E	3043	3003	6.82
15	E	2970	2931	16.68
15	E	2970	2931	16.69
16	E	1469	1450	7.17
16	E	1469	1450	7.17
17	E	1457	1438	0.01
17	E	1457	1438	0.01
18	E	1372	1354	11.38
18	E	1372	1354	11.38
19	E	1228	1212	7.81
19	E	1228	1212	7.79
20	E	1028	1015	0.00
20	E	1028	1015	0.00
21	E	910	898	0.00
21	E	910	898	0.00
22	E	401	396	0.45
22	E	401	396	0.45
23	E	295	292	0.77
23	E	295	292	0.77
24	E	280	276	0.05
24	E	280	276	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.368
Cl2	0.000	0.000	1.489
C3	0.000	1.459	-0.815
C4	1.263	-0.729	-0.815
C5	-1.263	-0.729	-0.815
H6	0.000	1.499	-1.912
H7	1.298	-0.749	-1.912
H8	-1.298	-0.749	-1.912
H9	0.888	1.981	-0.450
H10	-0.888	1.981	-0.450
H11	1.271	-1.759	-0.450
H12	2.159	-0.221	-0.450
H13	-2.159	-0.221	-0.450
H14	-1.271	-1.759	-0.450

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8573	1.5258	1.5258	1.5258	2.1516	2.1516	2.1516	2.1722	2.1722	2.1722	2.1722	2.1722	2.1722
Cl2	1.8573		2.7276	2.7276	2.7276	3.7167	3.7167	3.7167	2.9110	2.9110	2.9110	2.9110	2.9110	2.9110
C3	1.5258	2.7276		2.5265	2.5265	1.0971	2.7860	2.7860	1.0929	1.0929	3.4793	2.7601	2.7601	3.4793
C4	1.5258	2.7276	2.5265		2.5265	2.7860	1.0971	2.7860	2.7601	3.4793	1.0929	1.0929	3.4793	2.7601
C5	1.5258	2.7276	2.5265	2.5265		2.7860	2.7860	1.0971	3.4793	2.7601	2.7601	3.4793	1.0929	1.0929
H6	2.1516	3.7167	1.0971	2.7860	2.7860		2.5957	2.5957	1.7768	1.7768	3.7904	3.1235	3.1235	3.7904
H7	2.1516	3.7167	2.7860	1.0971	2.7860	2.5957		2.5957	3.1235	3.7904	1.7768	1.7768	3.7904	3.1235
H8	2.1516	3.7167	2.7860	2.7860	1.0971	2.5957	2.5957		3.7904	3.1235	3.1235	3.7904	1.7768	1.7768
H9	2.1722	2.9110	1.0929	2.7601	3.4793	1.7768	3.1235	3.7904		1.7761	3.7596	2.5425	3.7596	4.3186
H10	2.1722	2.9110	1.0929	3.4793	2.7601	1.7768	3.7904	3.1235	1.7761		4.3186	3.7596	2.5425	3.7596
H11	2.1722	2.9110	3.4793	1.0929	2.7601	3.7904	1.7768	3.1235	3.7596	4.3186		1.7761	3.7596	2.5425
H12	2.1722	2.9110	2.7601	1.0929	3.4793	3.1235	1.7768	3.7904	2.5425	3.7596	1.7761		4.3186	3.7596
H13	2.1722	2.9110	2.7601	3.4793	1.0929	3.1235	3.7904	1.7768	3.7596	2.5425	3.7596	4.3186		1.7761
H14	2.1722	2.9110	3.4793	2.7601	1.0929	3.7904	3.1235	1.7768	4.3186	3.7596	2.5425	3.7596	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.203	C1	C3	H9	110.297
C1	C3	H10	110.297	C1	C4	H7	109.203
C1	C4	H11	110.297	C1	C4	H12	110.297
C1	C5	H8	109.203	C1	C5	H13	110.297
C1	C5	H14	110.297	Cl2	C1	C3	109.266
Cl2	C1	C4	109.266	Cl2	C1	C5	109.266
C3	C1	C4	109.676	C3	C1	C5	109.676
C4	C1	C5	109.676	H6	C3	H9	109.229
H6	C3	H10	109.229	H7	C4	H11	109.229
H7	C4	H12	109.229	H8	C5	H13	109.229
H8	C5	H14	109.229	H9	C3	H10	108.563
H11	C4	H12	108.563	H13	C5	H14	108.563

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.272
2	Cl	-0.360
3	C	-0.174
4	C	-0.174
5	C	-0.174
6	H	0.132
7	H	0.132
8	H	0.132
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.126
14	H	0.126

	x	y	z
x	9.688	0.000	0.000
y	0.000	9.689	-0.001
z	0.000	-0.001	11.062

<r²>	161.099
(<r²>)^1/2	12.692

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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