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	hartrees
Energy at 0K	-1026.558550
Energy at 298.15K
HF Energy	-1026.558550
Nuclear repulsion energy	289.091009

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	3551	3136	2.57	37.15	0.75	0.86
2	A₁	3365	2972	0.41	91.39	0.00	0.01
3	A₁	1660	1466	1.65	25.81	0.75	0.86
4	A₁	1566	1383	1.94	4.46	0.26	0.42
5	A₁	1299	1147	56.13	1.55	0.06	0.11
6	A₁	1010	892	6.19	9.11	0.72	0.84
7	A₁	611	540	14.08	13.04	0.03	0.06
8	A₁	362	320	0.08	1.54	0.45	0.62
9	A₁	248	219	3.93	3.14	0.72	0.84
10	A₂	3537	3123	0.00	4.52	0.75	0.86
11	A₂	1655	1462	0.00	26.60	0.75	0.86
12	A₂	1108	979	0.00	3.90	0.75	0.86
13	A₂	272	241	0.00	1.41	0.75	0.86
14	A₂	234	207	0.00	0.01	0.75	0.86
15	B₁	3538	3125	3.00	60.41	0.75	0.86
16	B₁	1666	1472	6.41	0.33	0.75	0.86
17	B₁	1264	1117	112.91	0.01	0.75	0.86
18	B₁	797	704	55.05	10.48	0.75	0.86
19	B₁	354	312	0.85	1.12	0.75	0.86
20	B₁	257	227	0.00	0.01	0.75	0.86
21	B₂	3550	3135	0.99	18.14	0.75	0.86
22	B₂	3364	2971	1.77	0.00	0.75	0.86
23	B₂	1651	1458	2.76	0.15	0.75	0.86
24	B₂	1553	1371	6.32	7.37	0.75	0.86
25	B₂	1323	1169	25.10	0.02	0.75	0.86
26	B₂	1039	917	0.54	1.96	0.75	0.86
27	B₂	379	334	7.11	2.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.346
Cl2	1.503	0.000	-0.729
Cl3	-1.503	0.000	-0.729
C4	0.000	1.295	1.194
C5	0.000	-1.295	1.194
H6	0.000	2.177	0.542
H7	0.000	-2.177	0.542
H8	-0.896	1.312	1.829
H9	0.896	1.312	1.829
H10	0.896	-1.312	1.829
H11	-0.896	-1.312	1.829

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8481	1.8481	1.5474	1.5474	2.1862	2.1862	2.1734	2.1734	2.1734	2.1734
Cl2	1.8481		3.0059	2.7629	2.7629	2.9355	2.9355	3.7448	2.9386	2.9386	3.7448
Cl3	1.8481	3.0059		2.7629	2.7629	2.9355	2.9355	2.9386	3.7448	3.7448	2.9386
C4	1.5474	2.7629	2.7629		2.5891	1.0972	3.5325	1.0987	1.0987	2.8285	2.8285
C5	1.5474	2.7629	2.7629	2.5891		3.5325	1.0972	2.8285	2.8285	1.0987	1.0987
H6	2.1862	2.9355	2.9355	1.0972	3.5325		4.3548	1.7912	1.7912	3.8255	3.8255
H7	2.1862	2.9355	2.9355	3.5325	1.0972	4.3548		3.8255	3.8255	1.7912	1.7912
H8	2.1734	3.7448	2.9386	1.0987	2.8285	1.7912	3.8255		1.7925	3.1776	2.6238
H9	2.1734	2.9386	3.7448	1.0987	2.8285	1.7912	3.8255	1.7925		2.6238	3.1776
H10	2.1734	2.9386	3.7448	2.8285	1.0987	3.8255	1.7912	3.1776	2.6238		1.7925
H11	2.1734	3.7448	2.9386	2.8285	1.0987	3.8255	1.7912	2.6238	3.1776	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.352	C1	C4	H8	109.269
C1	C4	H9	109.269	C1	C5	H7	110.352
C1	C5	H10	109.269	C1	C5	H11	109.269
Cl2	C1	Cl3	108.826	Cl2	C1	C4	108.592
Cl2	C1	C5	108.592	Cl3	C1	C4	108.592
Cl3	C1	C5	108.592	C4	C1	C5	113.558
H6	C4	H8	109.308	H6	C4	H9	109.308
H7	C5	H10	109.308	H7	C5	H11	109.308
H8	C4	H9	109.316	H10	C5	H11	109.316

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

using model chemistry: HSEh1PBE/STO-3G

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	0.102
2	Cl	-0.140
3	Cl	-0.140
4	C	-0.227
5	C	-0.227
6	H	0.110
7	H	0.110
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.103

<r²>	192.739
(<r²>)^1/2	13.883

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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