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	hartrees
Energy at 0K	-618.159444
Energy at 298.15K	-618.169298
HF Energy	-618.159444
Nuclear repulsion energy	240.040118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	2994	35.27
2	A₁	3032	2933	34.29
3	A₁	1517	1467	6.52
4	A₁	1433	1386	1.65
5	A₁	1178	1140	66.98
6	A₁	804	778	11.93
7	A₁	552	534	33.33
8	A₁	365	353	6.31
9	A₂	3111	3010	0.00
10	A₂	1470	1423	0.00
11	A₂	979	947	0.00
12	A₂	234	226	0.00
13	E	3115	3014	24.88
13	E	3115	3014	24.88
14	E	3088	2988	5.51
14	E	3088	2988	5.50
15	E	3023	2924	12.23
15	E	3023	2924	12.23
16	E	1496	1448	7.48
16	E	1496	1448	7.48
17	E	1487	1439	0.07
17	E	1487	1439	0.07
18	E	1407	1361	12.73
18	E	1407	1361	12.73
19	E	1258	1217	7.08
19	E	1258	1217	7.08
20	E	1053	1018	0.00
20	E	1053	1018	0.00
21	E	933	903	0.00
21	E	933	903	0.00
22	E	405	392	0.49
22	E	405	392	0.49
23	E	295	286	0.82
23	E	295	286	0.82
24	E	282	273	0.01
24	E	282	273	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.362
Cl2	0.000	0.000	1.487
C3	0.000	1.456	-0.815
C4	1.261	-0.728	-0.815
C5	-1.261	-0.728	-0.815
H6	0.000	1.495	-1.907
H7	1.295	-0.748	-1.907
H8	-1.295	-0.748	-1.907
H9	0.884	1.979	-0.453
H10	-0.884	1.979	-0.453
H11	1.272	-1.755	-0.453
H12	2.155	-0.224	-0.453
H13	-2.155	-0.224	-0.453
H14	-1.272	-1.755	-0.453

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8491	1.5251	1.5251	1.5251	2.1502	2.1502	2.1502	2.1689	2.1689	2.1689	2.1689	2.1689	2.1689
Cl2	1.8491		2.7245	2.7245	2.7245	3.7091	3.7091	3.7091	2.9086	2.9086	2.9086	2.9086	2.9086	2.9086
C3	1.5251	2.7245		2.5219	2.5219	1.0923	2.7791	2.7791	1.0889	1.0889	3.4723	2.7567	2.7567	3.4723
C4	1.5251	2.7245	2.5219		2.5219	2.7791	1.0923	2.7791	2.7567	3.4723	1.0889	1.0889	3.4723	2.7567
C5	1.5251	2.7245	2.5219	2.5219		2.7791	2.7791	1.0923	3.4723	2.7567	2.7567	3.4723	1.0889	1.0889
H6	2.1502	3.7091	1.0923	2.7791	2.7791		2.5896	2.5896	1.7691	1.7691	3.7806	3.1170	3.1170	3.7806
H7	2.1502	3.7091	2.7791	1.0923	2.7791	2.5896		2.5896	3.1170	3.7806	1.7691	1.7691	3.7806	3.1170
H8	2.1502	3.7091	2.7791	2.7791	1.0923	2.5896	2.5896		3.7806	3.1170	3.1170	3.7806	1.7691	1.7691
H9	2.1689	2.9086	1.0889	2.7567	3.4723	1.7691	3.1170	3.7806		1.7674	3.7533	2.5433	3.7533	4.3107
H10	2.1689	2.9086	1.0889	3.4723	2.7567	1.7691	3.7806	3.1170	1.7674		4.3107	3.7533	2.5433	3.7533
H11	2.1689	2.9086	3.4723	1.0889	2.7567	3.7806	1.7691	3.1170	3.7533	4.3107		1.7674	3.7533	2.5433
H12	2.1689	2.9086	2.7567	1.0889	3.4723	3.1170	1.7691	3.7806	2.5433	3.7533	1.7674		4.3107	3.7533
H13	2.1689	2.9086	2.7567	3.4723	1.0889	3.1170	3.7806	1.7691	3.7533	2.5433	3.7533	4.3107		1.7674
H14	2.1689	2.9086	3.4723	2.7567	1.0889	3.7806	3.1170	1.7691	4.3107	3.7533	2.5433	3.7533	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.360	C1	C3	H9	111.043
C1	C3	H10	111.043	C1	C4	H7	109.360
C1	C4	H11	111.043	C1	C4	H12	111.043
C1	C5	H8	109.360	C1	C5	H13	111.043
C1	C5	H14	111.043	Cl2	C1	C3	107.311
Cl2	C1	C4	107.311	Cl2	C1	C5	107.311
C3	C1	C4	111.543	C3	C1	C5	111.543
C4	C1	C5	111.543	H6	C3	H9	108.408
H6	C3	H10	108.408	H7	C4	H11	108.408
H7	C4	H12	108.408	H8	C5	H13	108.408
H8	C5	H14	108.408	H9	C3	H10	108.502
H11	C4	H12	108.502	H13	C5	H14	108.502

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	1.472
2	Cl	-0.590
3	C	-0.887
4	C	-0.887
5	C	-0.887
6	H	0.178
7	H	0.178
8	H	0.178
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.208
13	H	0.208
14	H	0.208

<r²>	161.045
(<r²>)^1/2	12.690

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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