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	hartrees
Energy at 0K	-617.965665
Energy at 298.15K	-617.975342
Nuclear repulsion energy	236.796238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3031	3026	36.68
2	A	2962	2957	41.59
3	A	1458	1455	5.21
4	A	1377	1374	1.53
5	A	1125	1122	65.09
6	A	772	771	11.50
7	A	525	524	33.81
8	A	356	355	9.94
9	A	3051	3045	0.00
10	A	1408	1405	0.00
11	A	941	939	0.00
12	A	220	219	0.00
13	A	3056	3050	27.49
13	A	3056	3050	27.49
14	A	3024	3018	6.79
14	A	3024	3018	6.78
15	A	2952	2947	12.86
15	A	2952	2947	12.86
16	A	1437	1434	5.89
16	A	1437	1434	5.89
17	A	1426	1423	0.00
17	A	1426	1423	0.00
18	A	1347	1345	12.11
18	A	1347	1345	12.11
19	A	1212	1210	8.32
19	A	1212	1210	8.32
20	A	1010	1009	0.00
20	A	1010	1009	0.00
21	A	896	894	0.03
21	A	896	894	0.03
22	A	402	401	0.55
22	A	402	401	0.55
23	A	290	290	0.89
23	A	290	290	0.89
24	A	273	272	0.04
24	A	273	272	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.389
Cl2	0.000	0.000	1.515
C3	0.000	1.473	-0.827
C4	1.276	-0.737	-0.827
C5	-1.276	-0.737	-0.827
H6	0.000	1.521	-1.934
H7	1.317	-0.760	-1.934
H8	-1.317	-0.760	-1.934
H9	0.896	1.999	-0.457
H10	-0.896	1.999	-0.457
H11	1.283	-1.776	-0.457
H12	2.179	-0.223	-0.457
H13	-2.179	-0.223	-0.457
H14	-1.283	-1.776	-0.457

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.9039	1.5371	1.5371	1.5371	2.1681	2.1681	2.1681	2.1920	2.1920	2.1920	2.1920	2.1920	2.1920
Cl2	1.9039		2.7672	2.7672	2.7672	3.7696	3.7696	3.7696	2.9477	2.9477	2.9477	2.9477	2.9477	2.9477
C3	1.5371	2.7672		2.5517	2.5517	1.1078	2.8193	2.8193	1.1032	1.1032	3.5128	2.7868	2.7868	3.5128
C4	1.5371	2.7672	2.5517		2.5517	2.8193	1.1078	2.8193	2.7868	3.5128	1.1032	1.1032	3.5128	2.7868
C5	1.5371	2.7672	2.5517	2.5517		2.8193	2.8193	1.1078	3.5128	2.7868	2.7868	3.5128	1.1032	1.1032
H6	2.1681	3.7696	1.1078	2.8193	2.8193		2.6340	2.6340	1.7929	1.7929	3.8335	3.1583	3.1583	3.8335
H7	2.1681	3.7696	2.8193	1.1078	2.8193	2.6340		2.6340	3.1583	3.8335	1.7929	1.7929	3.8335	3.1583
H8	2.1681	3.7696	2.8193	2.8193	1.1078	2.6340	2.6340		3.8335	3.1583	3.1583	3.8335	1.7929	1.7929
H9	2.1920	2.9477	1.1032	2.7868	3.5128	1.7929	3.1583	3.8335		1.7924	3.7947	2.5665	3.7947	4.3589
H10	2.1920	2.9477	1.1032	3.5128	2.7868	1.7929	3.8335	3.1583	1.7924		4.3589	3.7947	2.5665	3.7947
H11	2.1920	2.9477	3.5128	1.1032	2.7868	3.8335	1.7929	3.1583	3.7947	4.3589		1.7924	3.7947	2.5665
H12	2.1920	2.9477	2.7868	1.1032	3.5128	3.1583	1.7929	3.8335	2.5665	3.7947	1.7924		4.3589	3.7947
H13	2.1920	2.9477	2.7868	3.5128	1.1032	3.1583	3.8335	1.7929	3.7947	2.5665	3.7947	4.3589		1.7924
H14	2.1920	2.9477	3.5128	2.7868	1.1032	3.8335	3.1583	1.7929	4.3589	3.7947	2.5665	3.7947	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.035	C1	C3	H9	111.172
C1	C3	H10	111.172	C1	C4	H7	109.035
C1	C4	H11	111.172	C1	C4	H12	111.172
C1	C5	H8	109.035	C1	C5	H13	111.172
C1	C5	H14	111.172	Cl2	C1	C3	106.577
Cl2	C1	C4	106.577	Cl2	C1	C5	106.577
C3	C1	C4	112.204	C3	C1	C5	112.204
C4	C1	C5	112.204	H6	C3	H9	108.362
H6	C3	H10	108.362	H7	C4	H11	108.362
H7	C4	H12	108.362	H8	C5	H13	108.362
H8	C5	H14	108.362	H9	C3	H10	108.654
H11	C4	H12	108.654	H13	C5	H14	108.654

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-1.521
2	Cl	-0.238
3	C	1.482
4	C	1.482
5	C	1.482
6	H	-0.257
7	H	-0.257
8	H	-0.257
9	H	-0.319
10	H	-0.319
11	H	-0.319
12	H	-0.319
13	H	-0.319
14	H	-0.319

	x	y	z
x	10.046	0.000	0.000
y	0.000	10.046	-0.000
z	0.000	-0.000	11.653

<r²>	165.124
(<r²>)^1/2	12.850

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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