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	hartrees
Energy at 0K	-614.873781
Energy at 298.15K	-614.883462
Nuclear repulsion energy	234.563340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3045	3029	21.89
2	A	2977	2961	32.42
3	A	1541	1533	9.16
4	A	1439	1431	1.71
5	A	1178	1172	82.82
6	A	765	761	12.78
7	A	513	510	33.06
8	A	343	341	10.05
9	A	3066	3049	0.00
10	A	1496	1488	0.00
11	A	995	990	0.00
12	A	241	239	0.00
13	A	3071	3054	22.23
13	A	3071	3054	22.24
14	A	3038	3022	6.61
14	A	3038	3022	6.62
15	A	2968	2951	6.44
15	A	2968	2951	6.45
16	A	1523	1515	6.64
16	A	1523	1515	6.65
17	A	1513	1504	0.81
17	A	1513	1504	0.81
18	A	1416	1408	14.42
18	A	1416	1408	14.42
19	A	1244	1237	17.95
19	A	1244	1237	17.95
20	A	1048	1043	0.10
20	A	1048	1043	0.10
21	A	917	912	0.00
21	A	917	912	0.00
22	A	390	387	0.41
22	A	390	387	0.41
23	A	283	281	1.48
23	A	283	281	1.48
24	A	273	271	0.10
24	A	273	271	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.428
Cl2	0.000	0.000	1.546
C3	0.000	1.482	-0.841
C4	1.284	-0.741	-0.841
C5	-1.284	-0.741	-0.841
H6	0.000	1.544	-1.945
H7	1.337	-0.772	-1.945
H8	-1.337	-0.772	-1.945
H9	0.896	1.992	-0.457
H10	-0.896	1.992	-0.457
H11	1.277	-1.772	-0.457
H12	2.173	-0.220	-0.457
H13	-2.173	-0.220	-0.457
H14	-1.277	-1.772	-0.457

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9738	1.5387	1.5387	1.5387	2.1648	2.1648	2.1648	2.1847	2.1847	2.1847	2.1847	2.1847	2.1847
Cl2	1.9738		2.8099	2.8099	2.8099	3.8173	3.8173	3.8173	2.9639	2.9639	2.9639	2.9639	2.9639	2.9639
C3	1.5387	2.8099		2.5671	2.5671	1.1056	2.8439	2.8439	1.1001	1.1001	3.5169	2.7873	2.7873	3.5169
C4	1.5387	2.8099	2.5671		2.5671	2.8439	1.1056	2.8439	2.7873	3.5169	1.1001	1.1001	3.5169	2.7873
C5	1.5387	2.8099	2.5671	2.5671		2.8439	2.8439	1.1056	3.5169	2.7873	2.7873	3.5169	1.1001	1.1001
H6	2.1648	3.8173	1.1056	2.8439	2.8439		2.6744	2.6744	1.7937	1.7937	3.8525	3.1702	3.1702	3.8525
H7	2.1648	3.8173	2.8439	1.1056	2.8439	2.6744		2.6744	3.1702	3.8525	1.7937	1.7937	3.8525	3.1702
H8	2.1648	3.8173	2.8439	2.8439	1.1056	2.6744	2.6744		3.8525	3.1702	3.1702	3.8525	1.7937	1.7937
H9	2.1847	2.9639	1.1001	2.7873	3.5169	1.7937	3.1702	3.8525		1.7917	3.7836	2.5550	3.7836	4.3467
H10	2.1847	2.9639	1.1001	3.5169	2.7873	1.7937	3.8525	3.1702	1.7917		4.3467	3.7836	2.5550	3.7836
H11	2.1847	2.9639	3.5169	1.1001	2.7873	3.8525	1.7937	3.1702	3.7836	4.3467		1.7917	3.7836	2.5550
H12	2.1847	2.9639	2.7873	1.1001	3.5169	3.1702	1.7937	3.8525	2.5550	3.7836	1.7917		4.3467	3.7836
H13	2.1847	2.9639	2.7873	3.5169	1.1001	3.1702	3.8525	1.7937	3.7836	2.5550	3.7836	4.3467		1.7917
H14	2.1847	2.9639	3.5169	2.7873	1.1001	3.8525	3.1702	1.7937	4.3467	3.7836	2.5550	3.7836	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	108.795	C1	C3	H9	110.665
C1	C3	H10	110.665	C1	C4	H7	108.795
C1	C4	H11	110.665	C1	C4	H12	110.665
C1	C5	H8	108.795	C1	C5	H13	110.665
C1	C5	H14	110.665	Cl2	C1	C3	105.585
Cl2	C1	C4	105.585	Cl2	C1	C5	105.585
C3	C1	C4	113.062	C3	C1	C5	113.062
C4	C1	C5	113.062	H6	C3	H9	108.818
H6	C3	H10	108.818	H7	C4	H11	108.818
H7	C4	H12	108.818	H8	C5	H13	108.818
H8	C5	H14	108.818	H9	C3	H10	109.037
H11	C4	H12	109.037	H13	C5	H14	109.037

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

using model chemistry: BLYP/3-21G

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	-0.215
2	Cl	-0.108
3	C	-0.479
4	C	-0.479
5	C	-0.479
6	H	0.184
7	H	0.184
8	H	0.184
9	H	0.201
10	H	0.201
11	H	0.201
12	H	0.201
13	H	0.201
14	H	0.201

<r²>	167.318
(<r²>)^1/2	12.935

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

using model chemistry: BLYP/3-21G

States and conformations

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