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	hartrees
Energy at 0K	-617.636533
Energy at 298.15K	-617.646191
Nuclear repulsion energy	239.495966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3078	3047	19.86
2	A	3058	3026	33.78
3	A	3052	3020	4.17
4	A	2979	2948	22.77
5	A	2971	2941	12.35
6	A	1463	1448	5.01
7	A	1444	1430	4.51
8	A	1429	1415	0.43
9	A	1375	1360	2.00
10	A	1346	1333	11.42
11	A	1221	1208	8.78
12	A	1136	1124	64.93
13	A	1014	1004	0.00
14	A	903	893	0.09
15	A	800	791	10.41
16	A	560	555	28.20
17	A	389	385	0.49
18	A	358	354	4.62
19	A	287	284	0.92
20	A	273	270	0.01
21	A	3078	3046	19.94
22	A	3075	3043	0.01
23	A	3052	3021	3.94
24	A	2972	2941	12.48
25	A	1444	1429	4.60
26	A	1430	1415	0.28
27	A	1414	1399	0.01
28	A	1346	1332	11.25
29	A	1221	1209	8.87
30	A	1016	1005	0.01
31	A	934	924	0.00
32	A	904	894	0.08
33	A	389	385	0.49
34	A	287	284	0.91
35	A	272	270	0.02
36	A	221	219	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.365	0.000	0.000
Cl2	-1.485	0.000	0.000
C3	0.813	1.462	0.000
C4	0.813	-0.731	1.266
C5	0.813	-0.731	-1.266
H6	1.916	1.508	0.000
H7	1.916	-0.757	1.304
H8	1.916	-0.757	-1.304
H9	0.445	1.990	0.893
H10	0.445	1.990	-0.893
H11	0.442	-1.767	1.277
H12	0.448	-0.220	2.169
H13	0.448	-0.220	-2.169
H14	0.442	-1.767	-1.277

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8505	1.5293	1.5292	1.5292	2.1632	2.1630	2.1630	2.1823	2.1823	2.1820	2.1821	2.1821	2.1820
Cl2	1.8505		2.7239	2.7238	2.7238	3.7207	3.7206	3.7206	2.9123	2.9123	2.9103	2.9138	2.9138	2.9103
C3	1.5293	2.7239		2.5329	2.5329	1.1043	2.8008	2.8008	1.1005	1.1005	3.4928	2.7693	2.7693	3.4928
C4	1.5292	2.7238	2.5329		2.5325	2.7992	1.1042	2.7970	2.7709	3.4931	1.1005	1.1004	3.4927	2.7713
C5	1.5292	2.7238	2.5329	2.5325		2.7992	2.7970	1.1042	3.4931	2.7709	2.7713	3.4927	1.1004	1.1005
H6	2.1632	3.7207	1.1043	2.7992	2.7992		2.6138	2.6138	1.7873	1.7873	3.8121	3.1382	3.1382	3.8121
H7	2.1630	3.7206	2.8008	1.1042	2.7970	2.6138		2.6077	3.1430	3.8127	1.7870	1.7875	3.8091	3.1392
H8	2.1630	3.7206	2.8008	2.7970	1.1042	2.6138	2.6077		3.8127	3.1430	3.1392	3.8091	1.7875	1.7870
H9	2.1823	2.9123	1.1005	2.7709	3.4931	1.7873	3.1430	3.8127		1.7863	3.7766	2.5515	3.7763	4.3388
H10	2.1823	2.9123	1.1005	3.4931	2.7709	1.7873	3.8127	3.1430	1.7863		4.3388	3.7763	2.5515	3.7766
H11	2.1820	2.9103	3.4928	1.1005	2.7713	3.8121	1.7870	3.1392	3.7766	4.3388		1.7865	3.7782	2.5544
H12	2.1821	2.9138	2.7693	1.1004	3.4927	3.1382	1.7875	3.8091	2.5515	3.7763	1.7865		4.3389	3.7782
H13	2.1821	2.9138	2.7693	3.4927	1.1004	3.1382	3.8091	1.7875	3.7763	2.5515	3.7782	4.3389		1.7865
H14	2.1820	2.9103	3.4928	2.7713	1.1005	3.8121	3.1392	1.7870	4.3388	3.7766	2.5544	3.7782	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.387	C1	C3	H9	111.119
C1	C3	H10	111.119	C1	C4	H7	109.382
C1	C4	H11	111.098	C1	C4	H12	111.109
C1	C5	H8	109.382	C1	C5	H13	111.109
C1	C5	H14	111.098	Cl2	C1	C3	107.016
Cl2	C1	C4	107.016	Cl2	C1	C5	107.016
C3	C1	C4	111.819	C3	C1	C5	111.819
C4	C1	C5	111.795	H6	C3	H9	108.313
H6	C3	H10	108.313	H7	C4	H11	108.300
H7	C4	H12	108.341	H8	C5	H13	108.341
H8	C5	H14	108.300	H9	C3	H10	108.504
H11	C4	H12	108.525	H13	C5	H14	108.525

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.197
2	Cl	-0.209
3	C	-0.411
4	C	-0.411
5	C	-0.411
6	H	0.130
7	H	0.130
8	H	0.130
9	H	0.143
10	H	0.143
11	H	0.143
12	H	0.142
13	H	0.142
14	H	0.143

	x	y	z	Total
	2.287	-0.001	0.000	2.287
CHELPG
AIM
ESP

	x	y	z
x	9.642	-0.001	0.000
y	-0.001	8.050	0.000
z	0.000	0.000	8.049

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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