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	hartrees
Energy at 0K	-1037.853524
Energy at 298.15K
HF Energy	-1037.853524
Nuclear repulsion energy	292.273180

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	3085	3050	5.59	78.46	0.71	0.83
2	A₁	2987	2953	10.99	312.78	0.00	0.01
3	A₁	1438	1421	2.81	12.92	0.69	0.82
4	A₁	1376	1360	7.78	1.76	0.11	0.20
5	A₁	1141	1128	44.00	2.48	0.21	0.35
6	A₁	895	885	12.08	5.96	0.75	0.86
7	A₁	540	534	18.64	14.85	0.04	0.07
8	A₁	353	349	1.27	2.84	0.41	0.58
9	A₁	242	240	1.04	4.74	0.60	0.75
10	A₂	3057	3022	0.00	17.14	0.75	0.86
11	A₂	1427	1410	0.00	15.18	0.75	0.86
12	A₂	990	979	0.00	1.51	0.75	0.86
13	A₂	274	271	0.00	1.64	0.75	0.86
14	A₂	262	259	0.00	0.07	0.75	0.86
15	B₁	3063	3028	17.06	134.40	0.75	0.86
16	B₁	1449	1432	6.22	0.27	0.75	0.86
17	B₁	1097	1084	83.20	2.75	0.75	0.86
18	B₁	602	595	106.43	13.14	0.75	0.86
19	B₁	350	346	5.23	2.36	0.75	0.86
20	B₁	296	293	0.00	0.03	0.75	0.86
21	B₂	3084	3049	4.11	38.90	0.75	0.86
22	B₂	2983	2949	3.24	5.27	0.75	0.86
23	B₂	1421	1405	3.80	0.12	0.75	0.86
24	B₂	1358	1342	20.00	2.16	0.75	0.86
25	B₂	1183	1170	12.72	0.20	0.75	0.86
26	B₂	922	912	0.07	0.67	0.75	0.86
27	B₂	377	373	3.62	1.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.354
Cl2	1.485	0.000	-0.722
Cl3	-1.485	0.000	-0.722
C4	0.000	1.274	1.177
C5	0.000	-1.274	1.177
H6	0.000	2.160	0.530
H7	0.000	-2.160	0.530
H8	-0.895	1.300	1.814
H9	0.895	1.300	1.814
H10	0.895	-1.300	1.814
H11	-0.895	-1.300	1.814

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8342	1.8342	1.5171	1.5171	2.1670	2.1670	2.1505	2.1505	2.1505	2.1505
Cl2	1.8342		2.9704	2.7271	2.7271	2.9051	2.9051	3.7137	2.9111	2.9111	3.7137
Cl3	1.8342	2.9704		2.7271	2.7271	2.9051	2.9051	2.9111	3.7137	3.7137	2.9111
C4	1.5171	2.7271	2.7271		2.5489	1.0962	3.4946	1.0993	1.0993	2.7992	2.7992
C5	1.5171	2.7271	2.7271	2.5489		3.4946	1.0962	2.7992	2.7992	1.0993	1.0993
H6	2.1670	2.9051	2.9051	1.0962	3.4946		4.3196	1.7859	1.7859	3.7974	3.7974
H7	2.1670	2.9051	2.9051	3.4946	1.0962	4.3196		3.7974	3.7974	1.7859	1.7859
H8	2.1505	3.7137	2.9111	1.0993	2.7992	1.7859	3.7974		1.7901	3.1567	2.6000
H9	2.1505	2.9111	3.7137	1.0993	2.7992	1.7859	3.7974	1.7901		2.6000	3.1567
H10	2.1505	2.9111	3.7137	2.7992	1.0993	3.7974	1.7859	3.1567	2.6000		1.7901
H11	2.1505	3.7137	2.9111	2.7992	1.0993	3.7974	1.7859	2.6000	3.1567	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.011	C1	C4	H8	109.523
C1	C4	H9	109.523	C1	C5	H7	111.011
C1	C5	H10	109.523	C1	C5	H11	109.523
Cl2	C1	Cl3	108.140	Cl2	C1	C4	108.561
Cl2	C1	C5	108.561	Cl3	C1	C4	108.561
Cl3	C1	C5	108.561	C4	C1	C5	114.299
H6	C4	H8	108.866	H6	C4	H9	108.866
H7	C5	H10	108.866	H7	C5	H11	108.866
H8	C4	H9	109.018	H10	C5	H11	109.018

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

using model chemistry: PBEPBEultrafine/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	-0.051
2	Cl	-0.075
3	Cl	-0.075
4	C	-0.336
5	C	-0.336
6	H	0.163
7	H	0.163
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.137

<r²>	190.723
(<r²>)^1/2	13.810

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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