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	hartrees
Energy at 0K	-617.951402
Energy at 298.15K	-617.961266
Nuclear repulsion energy	240.349329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3006	39.40
2	A	3065	2933	25.13
3	A	1539	1472	7.88
4	A	1451	1388	3.25
5	A	1192	1141	71.82
6	A	828	792	12.02
7	A	578	553	33.18
8	A	372	356	4.89
9	A	3158	3021	0.00
10	A	1493	1428	0.00
11	A	980	937	0.00
12	A	239	229	0.00
13	A	3162	3025	24.92
13	A	3162	3025	24.92
14	A	3136	3000	5.14
14	A	3136	3000	5.14
15	A	3058	2925	13.62
15	A	3058	2925	13.61
16	A	1522	1456	6.05
16	A	1522	1456	6.05
17	A	1508	1442	0.64
17	A	1508	1442	0.64
18	A	1424	1363	14.20
18	A	1424	1363	14.20
19	A	1277	1222	8.35
19	A	1277	1222	8.36
20	A	1060	1014	0.01
20	A	1060	1014	0.01
21	A	943	902	0.33
21	A	943	902	0.33
22	A	405	387	0.58
22	A	405	387	0.58
23	A	300	287	0.95
23	A	300	287	0.95
24	A	288	276	0.08
24	A	288	276	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.362
Cl2	0.000	0.000	1.483
C3	0.000	1.456	-0.812
C4	1.261	-0.728	-0.812
C5	-1.261	-0.728	-0.812
H6	0.000	1.499	-1.909
H7	1.298	-0.749	-1.909
H8	-1.298	-0.749	-1.909
H9	0.888	1.981	-0.448
H10	-0.888	1.981	-0.448
H11	1.272	-1.760	-0.448
H12	2.160	-0.222	-0.448
H13	-2.160	-0.222	-0.448
H14	-1.272	-1.760	-0.448

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8448	1.5240	1.5240	1.5240	2.1536	2.1536	2.1536	2.1729	2.1729	2.1729	2.1729	2.1729	2.1729
Cl2	1.8448		2.7177	2.7177	2.7177	3.7077	3.7077	3.7077	2.9051	2.9051	2.9051	2.9051	2.9051	2.9051
C3	1.5240	2.7177		2.5221	2.5221	1.0975	2.7842	2.7842	1.0941	1.0941	3.4773	2.7593	2.7593	3.4773
C4	1.5240	2.7177	2.5221		2.5221	2.7842	1.0975	2.7842	2.7593	3.4773	1.0941	1.0941	3.4773	2.7593
C5	1.5240	2.7177	2.5221	2.5221		2.7842	2.7842	1.0975	3.4773	2.7593	2.7593	3.4773	1.0941	1.0941
H6	2.1536	3.7077	1.0975	2.7842	2.7842		2.5959	2.5959	1.7766	1.7766	3.7908	3.1242	3.1242	3.7908
H7	2.1536	3.7077	2.7842	1.0975	2.7842	2.5959		2.5959	3.1242	3.7908	1.7766	1.7766	3.7908	3.1242
H8	2.1536	3.7077	2.7842	2.7842	1.0975	2.5959	2.5959		3.7908	3.1242	3.1242	3.7908	1.7766	1.7766
H9	2.1729	2.9051	1.0941	2.7593	3.4773	1.7766	3.1242	3.7908		1.7756	3.7607	2.5441	3.7607	4.3197
H10	2.1729	2.9051	1.0941	3.4773	2.7593	1.7766	3.7908	3.1242	1.7756		4.3197	3.7607	2.5441	3.7607
H11	2.1729	2.9051	3.4773	1.0941	2.7593	3.7908	1.7766	3.1242	3.7607	4.3197		1.7756	3.7607	2.5441
H12	2.1729	2.9051	2.7593	1.0941	3.4773	3.1242	1.7766	3.7908	2.5441	3.7607	1.7756		4.3197	3.7607
H13	2.1729	2.9051	2.7593	3.4773	1.0941	3.1242	3.7908	1.7766	3.7607	2.5441	3.7607	4.3197		1.7756
H14	2.1729	2.9051	3.4773	2.7593	1.0941	3.7908	3.1242	1.7766	4.3197	3.7607	2.5441	3.7607	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.395	C1	C3	H9	111.123
C1	C3	H10	111.123	C1	C4	H7	109.395
C1	C4	H11	111.123	C1	C4	H12	111.123
C1	C5	H8	109.395	C1	C5	H13	111.123
C1	C5	H14	111.123	Cl2	C1	C3	107.168
Cl2	C1	C4	107.168	Cl2	C1	C5	107.168
C3	C1	C4	111.673	C3	C1	C5	111.673
C4	C1	C5	111.673	H6	C3	H9	108.318
H6	C3	H10	108.318	H7	C4	H11	108.318
H7	C4	H12	108.318	H8	C5	H13	108.318
H8	C5	H14	108.318	H9	C3	H10	108.477
H11	C4	H12	108.477	H13	C5	H14	108.477

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.096	0.397
2	Cl	-0.098	-0.215
3	C	-0.485	-0.615
4	C	-0.485	-0.548
5	C	-0.485	-0.548
6	H	0.173	0.183
7	H	0.173	0.169
8	H	0.173	0.169
9	H	0.188	0.180
10	H	0.188	0.180
11	H	0.188	0.161
12	H	0.188	0.163
13	H	0.188	0.163
14	H	0.188	0.161

	x	y	z	Total
	0.000	0.000	-2.408	2.408
CHELPG
AIM
ESP	-0.002	2.497	0.000	2.497

<r²>	159.907
(<r²>)^1/2	12.645

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

using model chemistry: B3PW91/6-31G*

States and conformations

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