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	hartrees
Energy at 0K	-1038.424588
Energy at 298.15K
HF Energy	-1038.424588
Nuclear repulsion energy	293.530585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3147	3031	12.53	77.53	0.73	0.84
2	A₁	3051	2939	17.53	255.36	0.01	0.01
3	A₁	1514	1458	2.59	14.63	0.74	0.85
4	A₁	1440	1387	3.91	0.56	0.68	0.81
5	A₁	1187	1144	40.38	1.66	0.21	0.34
6	A₁	917	883	11.69	6.37	0.75	0.85
7	A₁	549	529	20.65	14.06	0.04	0.08
8	A₁	354	341	1.16	2.98	0.49	0.65
9	A₁	250	241	0.77	5.10	0.62	0.76
10	A₂	3118	3003	0.00	16.70	0.75	0.86
11	A₂	1504	1448	0.00	18.40	0.75	0.86
12	A₂	1034	996	0.00	1.80	0.75	0.86
13	A₂	278	268	0.00	1.13	0.75	0.86
14	A₂	271	261	0.00	0.65	0.75	0.86
15	B₁	3124	3009	32.26	146.09	0.75	0.86
16	B₁	1526	1470	5.31	0.09	0.75	0.86
17	B₁	1142	1100	91.87	3.08	0.75	0.86
18	B₁	621	598	127.41	14.18	0.75	0.86
19	B₁	350	337	4.10	2.08	0.75	0.86
20	B₁	305	294	0.01	0.01	0.75	0.86
21	B₂	3145	3029	8.85	42.41	0.75	0.86
22	B₂	3046	2934	6.39	3.05	0.75	0.86
23	B₂	1498	1443	4.34	0.02	0.75	0.86
24	B₂	1422	1370	11.87	2.33	0.75	0.86
25	B₂	1217	1172	8.53	0.18	0.75	0.86
26	B₂	954	919	0.00	1.39	0.75	0.86
27	B₂	374	360	3.50	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.349
Cl2	1.475	0.000	-0.719
Cl3	-1.475	0.000	-0.719
C4	0.000	1.276	1.173
C5	0.000	-1.276	1.173
H6	0.000	2.154	0.529
H7	0.000	-2.154	0.529
H8	-0.890	1.300	1.807
H9	0.890	1.300	1.807
H10	0.890	-1.300	1.807
H11	-0.890	-1.300	1.807

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8217	1.8217	1.5188	1.5188	2.1617	2.1617	2.1462	2.1462	2.1462	2.1462
Cl2	1.8217		2.9505	2.7179	2.7179	2.8940	2.8940	3.6968	2.9006	2.9006	3.6968
Cl3	1.8217	2.9505		2.7179	2.7179	2.8940	2.8940	2.9006	3.6968	3.6968	2.9006
C4	1.5188	2.7179	2.7179		2.5515	1.0898	3.4901	1.0928	1.0928	2.7977	2.7977
C5	1.5188	2.7179	2.7179	2.5515		3.4901	1.0898	2.7977	2.7977	1.0928	1.0928
H6	2.1617	2.8940	2.8940	1.0898	3.4901		4.3086	1.7766	1.7766	3.7891	3.7891
H7	2.1617	2.8940	2.8940	3.4901	1.0898	4.3086		3.7891	3.7891	1.7766	1.7766
H8	2.1462	3.6968	2.9006	1.0928	2.7977	1.7766	3.7891		1.7804	3.1509	2.5996
H9	2.1462	2.9006	3.6968	1.0928	2.7977	1.7766	3.7891	1.7804		2.5996	3.1509
H10	2.1462	2.9006	3.6968	2.7977	1.0928	3.7891	1.7766	3.1509	2.5996		1.7804
H11	2.1462	3.6968	2.9006	2.7977	1.0928	3.7891	1.7766	2.5996	3.1509	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.863	C1	C4	H8	109.450
C1	C4	H9	109.450	C1	C5	H7	110.863
C1	C5	H10	109.450	C1	C5	H11	109.450
Cl2	C1	Cl3	108.157	Cl2	C1	C4	108.562
Cl2	C1	C5	108.562	Cl3	C1	C4	108.562
Cl3	C1	C5	108.562	C4	C1	C5	114.276
H6	C4	H8	108.975	H6	C4	H9	108.975
H7	C5	H10	108.975	H7	C5	H11	108.975
H8	C4	H9	109.100	H10	C5	H11	109.100

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)

using model chemistry: TPSSh/6-311G*

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	-0.308
2	Cl	-0.030
3	Cl	-0.030
4	C	-0.538
5	C	-0.538
6	H	0.255
7	H	0.255
8	H	0.233
9	H	0.233
10	H	0.233
11	H	0.233

<r²>	189.473
(<r²>)^1/2	13.765

All results from a given calculation for CH3CCl2CH3 (Propane, 2,2-dichloro-)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CH₃CCl₂CH₃ (Propane, 2,2-dichloro-)