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	hartrees
Energy at 0K	-618.070642
Energy at 298.15K	-618.080402
HF Energy	-618.070642
Nuclear repulsion energy	239.557484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	3008	41.19
2	A₁	2984	2938	39.74
3	A₁	1486	1464	5.59
4	A₁	1401	1380	1.32
5	A₁	1149	1132	63.90
6	A₁	787	775	11.42
7	A₁	534	526	32.93
8	A₁	360	354	8.43
9	A₂	3072	3025	0.00
10	A₂	1440	1418	0.00
11	A₂	957	942	0.00
12	A₂	229	226	0.00
13	E	3077	3030	29.94
13	E	3077	3030	29.93
14	E	3047	3001	6.84
14	E	3047	3001	6.85
15	E	2975	2930	15.91
15	E	2975	2930	15.90
16	E	1468	1445	6.44
16	E	1468	1445	6.44
17	E	1456	1433	0.04
17	E	1456	1433	0.04
18	E	1372	1351	11.86
18	E	1372	1351	11.86
19	E	1231	1213	7.86
19	E	1231	1213	7.87
20	E	1030	1015	0.00
20	E	1030	1015	0.00
21	E	911	897	0.01
21	E	911	897	0.01
22	E	401	395	0.50
22	E	401	395	0.50
23	E	294	289	0.79
23	E	294	289	0.79
24	E	278	273	0.07
24	E	278	273	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.374
Cl2	0.000	0.000	1.494
C3	0.000	1.458	-0.817
C4	1.263	-0.729	-0.817
C5	-1.263	-0.729	-0.817
H6	0.000	1.500	-1.914
H7	1.299	-0.750	-1.914
H8	-1.299	-0.750	-1.914
H9	0.888	1.979	-0.451
H10	-0.888	1.979	-0.451
H11	1.270	-1.759	-0.451
H12	2.158	-0.220	-0.451
H13	-2.158	-0.220	-0.451
H14	-1.270	-1.759	-0.451

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8681	1.5243	1.5243	1.5243	2.1495	2.1495	2.1495	2.1707	2.1707	2.1707	2.1707	2.1707	2.1707
Cl2	1.8681		2.7331	2.7331	2.7331	3.7233	3.7233	3.7233	2.9139	2.9139	2.9139	2.9139	2.9139	2.9139
C3	1.5243	2.7331		2.5260	2.5260	1.0972	2.7867	2.7867	1.0927	1.0927	3.4780	2.7586	2.7586	3.4780
C4	1.5243	2.7331	2.5260		2.5260	2.7867	1.0972	2.7867	2.7586	3.4780	1.0927	1.0927	3.4780	2.7586
C5	1.5243	2.7331	2.5260	2.5260		2.7867	2.7867	1.0972	3.4780	2.7586	2.7586	3.4780	1.0927	1.0927
H6	2.1495	3.7233	1.0972	2.7867	2.7867		2.5977	2.5977	1.7769	1.7769	3.7907	3.1233	3.1233	3.7907
H7	2.1495	3.7233	2.7867	1.0972	2.7867	2.5977		2.5977	3.1233	3.7907	1.7769	1.7769	3.7907	3.1233
H8	2.1495	3.7233	2.7867	2.7867	1.0972	2.5977	2.5977		3.7907	3.1233	3.1233	3.7907	1.7769	1.7769
H9	2.1707	2.9139	1.0927	2.7586	3.4780	1.7769	3.1233	3.7907		1.7764	3.7574	2.5398	3.7574	4.3162
H10	2.1707	2.9139	1.0927	3.4780	2.7586	1.7769	3.7907	3.1233	1.7764		4.3162	3.7574	2.5398	3.7574
H11	2.1707	2.9139	3.4780	1.0927	2.7586	3.7907	1.7769	3.1233	3.7574	4.3162		1.7764	3.7574	2.5398
H12	2.1707	2.9139	2.7586	1.0927	3.4780	3.1233	1.7769	3.7907	2.5398	3.7574	1.7764		4.3162	3.7574
H13	2.1707	2.9139	2.7586	3.4780	1.0927	3.1233	3.7907	1.7769	3.7574	2.5398	3.7574	4.3162		1.7764
H14	2.1707	2.9139	3.4780	2.7586	1.0927	3.7907	3.1233	1.7769	4.3162	3.7574	2.5398	3.7574	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.076	C1	C3	H9	111.011
C1	C3	H10	111.011	C1	C4	H7	109.076
C1	C4	H11	111.011	C1	C4	H12	111.011
C1	C5	H8	109.076	C1	C5	H13	111.011
C1	C5	H14	111.011	Cl2	C1	C3	106.912
Cl2	C1	C4	106.912	Cl2	C1	C5	106.912
C3	C1	C4	111.905	C3	C1	C5	111.905
C4	C1	C5	111.905	H6	C3	H9	108.464
H6	C3	H10	108.464	H7	C4	H11	108.464
H7	C4	H12	108.464	H8	C5	H13	108.464
H8	C5	H14	108.464	H9	C3	H10	108.745
H11	C4	H12	108.745	H13	C5	H14	108.745

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

using model chemistry: B97D3/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	1.334
2	Cl	-0.679
3	C	-0.655
4	C	-0.655
5	C	-0.655
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.150
14	H	0.150

	x	y	z
x	9.813	0.000	0.000
y	0.000	9.814	-0.001
z	0.000	-0.001	11.230

<r²>	161.409
(<r²>)^1/2	12.705

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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