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	hartrees
Energy at 0K	-1038.428098
Energy at 298.15K
HF Energy	-1038.428098
Nuclear repulsion energy	292.638663

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	3143	3034	6.81	75.54	0.71	0.83
2	A₁	3052	2946	12.63	290.08	0.01	0.01
3	A₁	1492	1441	3.11	12.93	0.70	0.83
4	A₁	1433	1384	5.27	1.15	0.13	0.23
5	A₁	1183	1142	40.32	2.54	0.24	0.38
6	A₁	912	881	12.87	6.99	0.75	0.86
7	A₁	549	530	18.97	15.20	0.04	0.08
8	A₁	363	350	1.32	2.91	0.39	0.56
9	A₁	249	241	1.00	4.48	0.60	0.75
10	A₂	3113	3006	0.00	14.66	0.75	0.86
11	A₂	1482	1431	0.00	14.35	0.75	0.86
12	A₂	1032	996	0.00	1.68	0.75	0.86
13	A₂	282	272	0.00	1.56	0.75	0.86
14	A₂	266	257	0.00	0.02	0.75	0.86
15	B₁	3120	3012	20.01	129.97	0.75	0.86
16	B₁	1503	1451	6.18	0.16	0.75	0.86
17	B₁	1141	1101	82.96	3.04	0.75	0.86
18	B₁	623	601	107.92	15.89	0.75	0.86
19	B₁	359	347	5.36	2.63	0.75	0.86
20	B₁	301	291	0.00	0.03	0.75	0.86
21	B₂	3142	3033	5.29	37.18	0.75	0.86
22	B₂	3046	2941	3.60	3.56	0.75	0.86
23	B₂	1477	1426	4.05	0.06	0.75	0.86
24	B₂	1416	1367	14.37	1.39	0.75	0.86
25	B₂	1211	1169	9.93	0.44	0.75	0.86
26	B₂	955	922	0.09	1.02	0.75	0.86
27	B₂	387	374	3.50	1.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.355
Cl2	1.483	0.000	-0.723
Cl3	-1.483	0.000	-0.723
C4	0.000	1.272	1.179
C5	0.000	-1.272	1.179
H6	0.000	2.152	0.538
H7	0.000	-2.152	0.538
H8	-0.888	1.297	1.812
H9	0.888	1.297	1.812
H10	0.888	-1.297	1.812
H11	-0.888	-1.297	1.812

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8335	1.8335	1.5159	1.5159	2.1599	2.1599	2.1433	2.1433	2.1433	2.1433
Cl2	1.8335		2.9662	2.7270	2.7270	2.9023	2.9023	3.7057	2.9091	2.9091	3.7057
Cl3	1.8335	2.9662		2.7270	2.7270	2.9023	2.9023	2.9091	3.7057	3.7057	2.9091
C4	1.5159	2.7270	2.7270		2.5449	1.0881	3.4839	1.0911	1.0911	2.7912	2.7912
C5	1.5159	2.7270	2.7270	2.5449		3.4839	1.0881	2.7912	2.7912	1.0911	1.0911
H6	2.1599	2.9023	2.9023	1.0881	3.4839		4.3042	1.7727	1.7727	3.7823	3.7823
H7	2.1599	2.9023	2.9023	3.4839	1.0881	4.3042		3.7823	3.7823	1.7727	1.7727
H8	2.1433	3.7057	2.9091	1.0911	2.7912	1.7727	3.7823		1.7765	3.1437	2.5936
H9	2.1433	2.9091	3.7057	1.0911	2.7912	1.7727	3.7823	1.7765		2.5936	3.1437
H10	2.1433	2.9091	3.7057	2.7912	1.0911	3.7823	1.7727	3.1437	2.5936		1.7765
H11	2.1433	3.7057	2.9091	2.7912	1.0911	3.7823	1.7727	2.5936	3.1437	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.025	C1	C4	H8	109.522
C1	C4	H9	109.522	C1	C5	H7	111.025
C1	C5	H10	109.522	C1	C5	H11	109.522
Cl2	C1	Cl3	107.974	Cl2	C1	C4	108.638
Cl2	C1	C5	108.638	Cl3	C1	C4	108.638
Cl3	C1	C5	108.638	C4	C1	C5	114.152
H6	C4	H8	108.872	H6	C4	H9	108.872
H7	C5	H10	108.872	H7	C5	H11	108.872
H8	C4	H9	108.994	H10	C5	H11	108.994

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

using model chemistry: B3LYP/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	0.021
2	Cl	-0.097
3	Cl	-0.097
4	C	-0.331
5	C	-0.331
6	H	0.156
7	H	0.156
8	H	0.130
9	H	0.130
10	H	0.130
11	H	0.130

<r²>	190.485
(<r²>)^1/2	13.802

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

using model chemistry: B3LYP/TZVP

States and conformations

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