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	hartrees
Energy at 0K	-618.054519
Energy at 298.15K	-618.064296
HF Energy	-618.054519
Nuclear repulsion energy	239.060370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3015	42.42
2	A₁	2987	2944	38.25
3	A₁	1491	1470	6.38
4	A₁	1408	1387	1.79
5	A₁	1154	1137	66.48
6	A₁	789	778	11.58
7	A₁	534	527	34.17
8	A₁	361	356	8.85
9	A₂	3077	3033	0.00
10	A₂	1444	1423	0.00
11	A₂	960	946	0.00
12	A₂	231	228	0.00
13	E	3082	3038	31.49
13	E	3082	3038	31.48
14	E	3052	3008	7.87
14	E	3052	3008	7.86
15	E	2978	2935	15.10
15	E	2978	2935	15.10
16	E	1473	1452	5.96
16	E	1473	1452	5.96
17	E	1460	1439	0.19
17	E	1460	1439	0.19
18	E	1378	1358	12.17
18	E	1378	1358	12.17
19	E	1235	1217	10.14
19	E	1235	1217	10.15
20	E	1033	1018	0.00
20	E	1033	1018	0.00
21	E	913	900	0.02
21	E	913	900	0.02
22	E	403	397	0.66
22	E	403	397	0.66
23	E	296	291	0.80
23	E	296	291	0.80
24	E	282	278	0.19
24	E	282	278	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.378
Cl2	0.000	0.000	1.501
C3	0.000	1.459	-0.820
C4	1.264	-0.730	-0.820
C5	-1.264	-0.730	-0.820
H6	0.000	1.502	-1.918
H7	1.301	-0.751	-1.918
H8	-1.301	-0.751	-1.918
H9	0.889	1.980	-0.453
H10	-0.889	1.980	-0.453
H11	1.271	-1.760	-0.453
H12	2.160	-0.220	-0.453
H13	-2.160	-0.220	-0.453
H14	-1.271	-1.760	-0.453

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8790	1.5247	1.5247	1.5247	2.1509	2.1509	2.1509	2.1721	2.1721	2.1721	2.1721	2.1721	2.1721
Cl2	1.8790		2.7415	2.7415	2.7415	3.7339	3.7339	3.7339	2.9206	2.9206	2.9206	2.9206	2.9206	2.9206
C3	1.5247	2.7415		2.5276	2.5276	1.0984	2.7898	2.7898	1.0938	1.0938	3.4805	2.7604	2.7604	3.4805
C4	1.5247	2.7415	2.5276		2.5276	2.7898	1.0984	2.7898	2.7604	3.4805	1.0938	1.0938	3.4805	2.7604
C5	1.5247	2.7415	2.5276	2.5276		2.7898	2.7898	1.0984	3.4805	2.7604	2.7604	3.4805	1.0938	1.0938
H6	2.1509	3.7339	1.0984	2.7898	2.7898		2.6020	2.6020	1.7787	1.7787	3.7950	3.1267	3.1267	3.7950
H7	2.1509	3.7339	2.7898	1.0984	2.7898	2.6020		2.6020	3.1267	3.7950	1.7787	1.7787	3.7950	3.1267
H8	2.1509	3.7339	2.7898	2.7898	1.0984	2.6020	2.6020		3.7950	3.1267	3.1267	3.7950	1.7787	1.7787
H9	2.1721	2.9206	1.0938	2.7604	3.4805	1.7787	3.1267	3.7950		1.7779	3.7599	2.5413	3.7599	4.3192
H10	2.1721	2.9206	1.0938	3.4805	2.7604	1.7787	3.7950	3.1267	1.7779		4.3192	3.7599	2.5413	3.7599
H11	2.1721	2.9206	3.4805	1.0938	2.7604	3.7950	1.7787	3.1267	3.7599	4.3192		1.7779	3.7599	2.5413
H12	2.1721	2.9206	2.7604	1.0938	3.4805	3.1267	1.7787	3.7950	2.5413	3.7599	1.7779		4.3192	3.7599
H13	2.1721	2.9206	2.7604	3.4805	1.0938	3.1267	3.7950	1.7787	3.7599	2.5413	3.7599	4.3192		1.7779
H14	2.1721	2.9206	3.4805	2.7604	1.0938	3.7950	3.1267	1.7787	4.3192	3.7599	2.5413	3.7599	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.086	C1	C3	H9	111.025
C1	C3	H10	111.025	C1	C4	H7	109.086
C1	C4	H11	111.025	C1	C4	H12	111.025
C1	C5	H8	109.086	C1	C5	H13	111.025
C1	C5	H14	111.025	Cl2	C1	C3	106.846
Cl2	C1	C4	106.846	Cl2	C1	C5	106.846
C3	C1	C4	111.964	C3	C1	C5	111.964
C4	C1	C5	111.964	H6	C3	H9	108.457
H6	C3	H10	108.457	H7	C4	H11	108.457
H7	C4	H12	108.457	H8	C5	H13	108.457
H8	C5	H14	108.457	H9	C3	H10	108.719
H11	C4	H12	108.719	H13	C5	H14	108.719

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

using model chemistry: B97D3/TZVP

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	0.036
2	Cl	-0.181
3	C	-0.315
4	C	-0.315
5	C	-0.315
6	H	0.104
7	H	0.104
8	H	0.104
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.130
14	H	0.130

	x	y	z
x	8.648	0.000	0.000
y	0.000	8.648	-0.000
z	0.000	-0.000	10.415

<r²>	161.900
(<r²>)^1/2	12.724

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

using model chemistry: B97D3/TZVP

States and conformations

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