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	hartrees
Energy at 0K	-1038.334460
Energy at 298.15K
HF Energy	-1038.334460
Nuclear repulsion energy	292.599460

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	3166	3033	7.59	76.26	0.72	0.84
2	A₁	3071	2942	12.23	217.76	0.01	0.02
3	A₁	1517	1454	1.99	26.05	0.75	0.86
4	A₁	1449	1389	4.31	3.90	0.28	0.44
5	A₁	1194	1144	38.18	1.20	0.07	0.12
6	A₁	921	882	12.22	7.83	0.74	0.85
7	A₁	553	530	20.23	15.17	0.04	0.08
8	A₁	364	349	1.27	2.82	0.31	0.48
9	A₁	253	242	1.21	4.37	0.64	0.78
10	A₂	3137	3005	0.00	12.65	0.75	0.86
11	A₂	1507	1444	0.00	27.57	0.75	0.86
12	A₂	1040	996	0.00	3.29	0.75	0.86
13	A₂	284	272	0.00	1.26	0.75	0.86
14	A₂	272	261	0.00	0.10	0.75	0.86
15	B₁	3143	3011	21.35	132.87	0.75	0.86
16	B₁	1528	1463	6.28	0.05	0.75	0.86
17	B₁	1152	1103	89.33	0.67	0.75	0.86
18	B₁	632	606	114.20	14.24	0.75	0.86
19	B₁	360	345	4.93	1.95	0.75	0.86
20	B₁	304	292	0.01	0.00	0.75	0.86
21	B₂	3165	3032	5.71	38.25	0.75	0.86
22	B₂	3066	2937	4.10	1.57	0.75	0.86
23	B₂	1503	1440	4.27	0.09	0.75	0.86
24	B₂	1433	1373	11.60	6.44	0.75	0.86
25	B₂	1221	1169	9.71	0.01	0.75	0.86
26	B₂	960	920	0.00	1.93	0.75	0.86
27	B₂	389	373	4.02	1.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.349
Cl2	1.481	0.000	-0.723
Cl3	-1.481	0.000	-0.723
C4	0.000	1.276	1.179
C5	0.000	-1.276	1.179
H6	0.000	2.160	0.539
H7	0.000	-2.160	0.539
H8	-0.891	1.297	1.815
H9	0.891	1.297	1.815
H10	0.891	-1.297	1.815
H11	-0.891	-1.297	1.815

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8280	1.8280	1.5223	1.5223	2.1683	2.1683	2.1511	2.1511	2.1511	2.1511
Cl2	1.8280		2.9622	2.7275	2.7275	2.9070	2.9070	3.7081	2.9104	2.9104	3.7081
Cl3	1.8280	2.9622		2.7275	2.7275	2.9070	2.9070	2.9104	3.7081	3.7081	2.9104
C4	1.5223	2.7275	2.7275		2.5515	1.0918	3.4949	1.0947	1.0947	2.7963	2.7963
C5	1.5223	2.7275	2.7275	2.5515		3.4949	1.0918	2.7963	2.7963	1.0947	1.0947
H6	2.1683	2.9070	2.9070	1.0918	3.4949		4.3199	1.7794	1.7794	3.7916	3.7916
H7	2.1683	2.9070	2.9070	3.4949	1.0918	4.3199		3.7916	3.7916	1.7794	1.7794
H8	2.1511	3.7081	2.9104	1.0947	2.7963	1.7794	3.7916		1.7823	3.1480	2.5949
H9	2.1511	2.9104	3.7081	1.0947	2.7963	1.7794	3.7916	1.7823		2.5949	3.1480
H10	2.1511	2.9104	3.7081	2.7963	1.0947	3.7916	1.7794	3.1480	2.5949		1.7823
H11	2.1511	3.7081	2.9104	2.7963	1.0947	3.7916	1.7794	2.5949	3.1480	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.013	C1	C4	H8	109.474
C1	C4	H9	109.474	C1	C5	H7	111.013
C1	C5	H10	109.474	C1	C5	H11	109.474
Cl2	C1	Cl3	108.239	Cl2	C1	C4	108.651
Cl2	C1	C5	108.651	Cl3	C1	C4	108.651
Cl3	C1	C5	108.651	C4	C1	C5	113.861
H6	C4	H8	108.932	H6	C4	H9	108.932
H7	C5	H10	108.932	H7	C5	H11	108.932
H8	C4	H9	108.984	H10	C5	H11	108.984

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

using model chemistry: B3LYPultrafine/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	-0.160
2	Cl	-0.038
3	Cl	-0.038
4	C	-0.420
5	C	-0.420
6	H	0.189
7	H	0.189
8	H	0.174
9	H	0.174
10	H	0.174
11	H	0.174

<r²>	190.142
(<r²>)^1/2	13.789

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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