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	hartrees
Energy at 0K	-617.990202
Energy at 298.15K	-617.999971
HF Energy	-617.990202
Nuclear repulsion energy	238.677252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3019	47.22
2	A₁	2993	2942	39.93
3	A₁	1494	1468	7.96
4	A₁	1408	1384	2.09
5	A₁	1152	1132	68.42
6	A₁	791	777	12.91
7	A₁	535	526	38.26
8	A₁	363	357	8.78
9	A₂	3090	3037	0.00
10	A₂	1446	1421	0.00
11	A₂	957	941	0.00
12	A₂	232	228	0.00
13	E	3095	3041	32.45
13	E	3095	3041	32.46
14	E	3065	3012	7.99
14	E	3065	3012	7.98
15	E	2984	2933	21.43
15	E	2984	2933	21.42
16	E	1475	1450	7.02
16	E	1475	1450	7.02
17	E	1462	1437	0.19
17	E	1462	1437	0.19
18	E	1379	1355	12.55
18	E	1379	1355	12.54
19	E	1234	1213	9.13
19	E	1234	1213	9.12
20	E	1032	1014	0.00
20	E	1032	1014	0.00
21	E	914	898	0.00
21	E	914	898	0.00
22	E	404	397	0.66
22	E	404	397	0.66
23	E	297	292	0.79
23	E	297	292	0.79
24	E	284	279	0.12
24	E	284	279	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.374
Cl2	0.000	0.000	1.500
C3	0.000	1.464	-0.821
C4	1.268	-0.732	-0.821
C5	-1.268	-0.732	-0.821
H6	0.000	1.502	-1.921
H7	1.301	-0.751	-1.921
H8	-1.301	-0.751	-1.921
H9	0.891	1.987	-0.455
H10	-0.891	1.987	-0.455
H11	1.275	-1.766	-0.455
H12	2.167	-0.222	-0.455
H13	-2.167	-0.222	-0.455
H14	-1.275	-1.766	-0.455

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8737	1.5303	1.5303	1.5303	2.1565	2.1565	2.1565	2.1795	2.1795	2.1795	2.1795	2.1795	2.1795
Cl2	1.8737		2.7437	2.7437	2.7437	3.7362	3.7362	3.7362	2.9265	2.9265	2.9265	2.9265	2.9265	2.9265
C3	1.5303	2.7437		2.5350	2.5350	1.1009	2.7943	2.7943	1.0967	1.0967	3.4911	2.7693	2.7693	3.4911
C4	1.5303	2.7437	2.5350		2.5350	2.7943	1.1009	2.7943	2.7693	3.4911	1.0967	1.0967	3.4911	2.7693
C5	1.5303	2.7437	2.5350	2.5350		2.7943	2.7943	1.1009	3.4911	2.7693	2.7693	3.4911	1.0967	1.0967
H6	2.1565	3.7362	1.1009	2.7943	2.7943		2.6019	2.6019	1.7832	1.7832	3.8019	3.1331	3.1331	3.8019
H7	2.1565	3.7362	2.7943	1.1009	2.7943	2.6019		2.6019	3.1331	3.8019	1.7832	1.7832	3.8019	3.1331
H8	2.1565	3.7362	2.7943	2.7943	1.1009	2.6019	2.6019		3.8019	3.1331	3.1331	3.8019	1.7832	1.7832
H9	2.1795	2.9265	1.0967	2.7693	3.4911	1.7832	3.1331	3.8019		1.7826	3.7724	2.5508	3.7724	4.3334
H10	2.1795	2.9265	1.0967	3.4911	2.7693	1.7832	3.8019	3.1331	1.7826		4.3334	3.7724	2.5508	3.7724
H11	2.1795	2.9265	3.4911	1.0967	2.7693	3.8019	1.7832	3.1331	3.7724	4.3334		1.7826	3.7724	2.5508
H12	2.1795	2.9265	2.7693	1.0967	3.4911	3.1331	1.7832	3.8019	2.5508	3.7724	1.7826		4.3334	3.7724
H13	2.1795	2.9265	2.7693	3.4911	1.0967	3.1331	3.8019	1.7832	3.7724	2.5508	3.7724	4.3334		1.7826
H14	2.1795	2.9265	3.4911	2.7693	1.0967	3.8019	3.1331	1.7832	4.3334	3.7724	2.5508	3.7724	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.215	C1	C3	H9	110.251
C1	C3	H10	110.251	C1	C4	H7	109.215
C1	C4	H11	110.251	C1	C4	H12	110.251
C1	C5	H8	109.215	C1	C5	H13	110.251
C1	C5	H14	110.251	Cl2	C1	C3	109.352
Cl2	C1	C4	109.352	Cl2	C1	C5	109.352
C3	C1	C4	109.590	C3	C1	C5	109.590
C4	C1	C5	109.590	H6	C3	H9	109.257
H6	C3	H10	109.257	H7	C4	H11	109.257
H7	C4	H12	109.257	H8	C5	H13	109.257
H8	C5	H14	109.257	H9	C3	H10	108.590
H11	C4	H12	108.590	H13	C5	H14	108.590

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

using model chemistry: B97D3/6-31+G**

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	0.196
2	Cl	-0.124
3	C	-0.522
4	C	-0.522
5	C	-0.522
6	H	0.157
7	H	0.157
8	H	0.157
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.170
13	H	0.170
14	H	0.170

	x	y	z
x	8.950	0.000	0.000
y	0.000	8.951	-0.000
z	0.000	-0.000	10.602

<r²>	162.485
(<r²>)^1/2	12.747

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

using model chemistry: B97D3/6-31+G**

States and conformations

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