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	hartrees
Energy at 0K	-617.679418
Energy at 298.15K	-617.689369
HF Energy	-617.461518
Nuclear repulsion energy	240.390330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3002	40.74
2	A₁	3088	2931	24.22
3	A₁	1563	1484	7.04
4	A₁	1476	1401	2.26
5	A₁	1216	1155	65.62
6	A₁	834	792	12.58
7	A₁	584	554	31.51
8	A₁	377	357	4.33
9	A₂	3177	3016	0.00
10	A₂	1520	1443	0.00
11	A₂	999	948	0.00
12	A₂	245	233	0.00
13	E	3182	3020	25.81
13	E	3182	3020	25.83
14	E	3156	2996	4.82
14	E	3156	2996	4.83
15	E	3080	2923	12.29
15	E	3080	2923	12.28
16	E	1546	1468	5.70
16	E	1546	1468	5.69
17	E	1534	1456	0.49
17	E	1534	1456	0.50
18	E	1449	1376	10.32
18	E	1449	1376	10.32
19	E	1295	1229	6.98
19	E	1295	1229	6.98
20	E	1078	1023	0.00
20	E	1078	1023	0.00
21	E	958	909	0.22
21	E	958	909	0.22
22	E	411	391	0.61
22	E	411	391	0.61
23	E	305	289	0.84
23	E	305	289	0.84
24	E	294	279	0.10
24	E	294	279	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.361
Cl2	0.000	0.000	1.483
C3	0.000	1.457	-0.813
C4	1.262	-0.728	-0.813
C5	-1.262	-0.728	-0.813
H6	0.000	1.496	-1.908
H7	1.295	-0.748	-1.908
H8	-1.295	-0.748	-1.908
H9	0.887	1.980	-0.448
H10	-0.887	1.980	-0.448
H11	1.271	-1.758	-0.448
H12	2.158	-0.222	-0.448
H13	-2.158	-0.222	-0.448
H14	-1.271	-1.758	-0.448

	C1	Cl2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.8437	1.5252	1.5252	1.5252	2.1516	2.1516	2.1516	2.1711	2.1711	2.1711	2.1711	2.1711	2.1711
Cl2	1.8437		2.7189	2.7189	2.7189	3.7057	3.7057	3.7057	2.9044	2.9044	2.9044	2.9044	2.9044	2.9044
C3	1.5252	2.7189		2.5230	2.5230	1.0954	2.7813	2.7813	1.0921	1.0921	3.4759	2.7583	2.7583	3.4759
C4	1.5252	2.7189	2.5230		2.5230	2.7813	1.0954	2.7813	2.7583	3.4759	1.0921	1.0921	3.4759	2.7583
C5	1.5252	2.7189	2.5230	2.5230		2.7813	2.7813	1.0954	3.4759	2.7583	2.7583	3.4759	1.0921	1.0921
H6	2.1516	3.7057	1.0954	2.7813	2.7813		2.5905	2.5905	1.7748	1.7748	3.7855	3.1204	3.1204	3.7855
H7	2.1516	3.7057	2.7813	1.0954	2.7813	2.5905		2.5905	3.1204	3.7855	1.7748	1.7748	3.7855	3.1204
H8	2.1516	3.7057	2.7813	2.7813	1.0954	2.5905	2.5905		3.7855	3.1204	3.1204	3.7855	1.7748	1.7748
H9	2.1711	2.9044	1.0921	2.7583	3.4759	1.7748	3.1204	3.7855		1.7732	3.7574	2.5427	3.7574	4.3159
H10	2.1711	2.9044	1.0921	3.4759	2.7583	1.7748	3.7855	3.1204	1.7732		4.3159	3.7574	2.5427	3.7574
H11	2.1711	2.9044	3.4759	1.0921	2.7583	3.7855	1.7748	3.1204	3.7574	4.3159		1.7732	3.7574	2.5427
H12	2.1711	2.9044	2.7583	1.0921	3.4759	3.1204	1.7748	3.7855	2.5427	3.7574	1.7732		4.3159	3.7574
H13	2.1711	2.9044	2.7583	3.4759	1.0921	3.1204	3.7855	1.7748	3.7574	2.5427	3.7574	4.3159		1.7732
H14	2.1711	2.9044	3.4759	2.7583	1.0921	3.7855	3.1204	1.7748	4.3159	3.7574	2.5427	3.7574	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.282	C1	C3	H9	111.017
C1	C3	H10	111.017	C1	C4	H7	109.282
C1	C4	H11	111.017	C1	C4	H12	111.017
C1	C5	H8	109.282	C1	C5	H13	111.017
C1	C5	H14	111.017	Cl2	C1	C3	107.243
Cl2	C1	C4	107.243	Cl2	C1	C5	107.243
C3	C1	C4	111.605	C3	C1	C5	111.605
C4	C1	C5	111.605	H6	C3	H9	108.453
H6	C3	H10	108.453	H7	C4	H11	108.453
H7	C4	H12	108.453	H8	C5	H13	108.453
H8	C5	H14	108.453	H9	C3	H10	108.547
H11	C4	H12	108.547	H13	C5	H14	108.547

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

using model chemistry: B2PLYP/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
1	C	-0.073
2	Cl	-0.121
3	C	-0.441
4	C	-0.441
5	C	-0.441
6	H	0.157
7	H	0.157
8	H	0.157
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174

<r²>	160.221
(<r²>)^1/2	12.658

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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