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	hartrees
Energy at 0K	-1038.327048
Energy at 298.15K
HF Energy	-1038.327048
Nuclear repulsion energy	294.047588

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	3175	3039	7.25	63.37	0.73	0.84
2	A₁	3065	2934	12.83	294.19	0.00	0.01
3	A₁	1471	1408	3.60	7.18	0.73	0.85
4	A₁	1413	1353	8.30	0.87	0.25	0.40
5	A₁	1182	1132	36.94	3.61	0.42	0.59
6	A₁	939	899	8.08	5.85	0.66	0.80
7	A₁	577	552	15.61	20.29	0.02	0.04
8	A₁	375	359	1.02	2.58	0.22	0.36
9	A₁	259	248	1.14	2.50	0.63	0.78
10	A₂	3148	3014	0.00	12.43	0.75	0.86
11	A₂	1459	1397	0.00	8.22	0.75	0.86
12	A₂	1019	975	0.00	0.19	0.75	0.86
13	A₂	288	276	0.00	1.23	0.75	0.86
14	A₂	267	255	0.00	0.01	0.75	0.86
15	B₁	3154	3019	17.80	107.49	0.75	0.86
16	B₁	1485	1421	5.75	0.08	0.75	0.86
17	B₁	1133	1085	88.07	4.27	0.75	0.86
18	B₁	677	648	91.39	10.54	0.75	0.86
19	B₁	370	354	3.77	1.53	0.75	0.86
20	B₁	306	293	0.02	0.00	0.75	0.86
21	B₂	3173	3037	4.35	28.24	0.75	0.86
22	B₂	3061	2930	4.52	3.29	0.75	0.86
23	B₂	1456	1393	3.75	0.04	0.75	0.86
24	B₂	1400	1340	19.23	0.15	0.75	0.86
25	B₂	1227	1174	4.38	1.92	0.75	0.86
26	B₂	954	913	0.02	0.80	0.75	0.86
27	B₂	398	381	2.73	0.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.349
Cl2	1.466	0.000	-0.722
Cl3	-1.466	0.000	-0.722
C4	0.000	1.272	1.178
C5	0.000	-1.272	1.178
H6	0.000	2.157	0.535
H7	0.000	-2.157	0.535
H8	-0.894	1.288	1.814
H9	0.894	1.288	1.814
H10	0.894	-1.288	1.814
H11	-0.894	-1.288	1.814

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8160	1.8160	1.5179	1.5179	2.1652	2.1652	2.1460	2.1460	2.1460	2.1460
Cl2	1.8160		2.9320	2.7165	2.7165	2.8955	2.8955	3.6967	2.9019	2.9019	3.6967
Cl3	1.8160	2.9320		2.7165	2.7165	2.8955	2.8955	2.9019	3.6967	3.6967	2.9019
C4	1.5179	2.7165	2.7165		2.5431	1.0947	3.4886	1.0974	1.0974	2.7853	2.7853
C5	1.5179	2.7165	2.7165	2.5431		3.4886	1.0947	2.7853	2.7853	1.0974	1.0974
H6	2.1652	2.8955	2.8955	1.0947	3.4886		4.3144	1.7862	1.7862	3.7827	3.7827
H7	2.1652	2.8955	2.8955	3.4886	1.0947	4.3144		3.7827	3.7827	1.7862	1.7862
H8	2.1460	3.6967	2.9019	1.0974	2.7853	1.7862	3.7827		1.7887	3.1369	2.5769
H9	2.1460	2.9019	3.6967	1.0974	2.7853	1.7862	3.7827	1.7887		2.5769	3.1369
H10	2.1460	2.9019	3.6967	2.7853	1.0974	3.7827	1.7862	3.1369	2.5769		1.7887
H11	2.1460	3.6967	2.9019	2.7853	1.0974	3.7827	1.7862	2.5769	3.1369	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.902	C1	C4	H8	109.226
C1	C4	H9	109.226	C1	C5	H7	110.902
C1	C5	H10	109.226	C1	C5	H11	109.226
Cl2	C1	Cl3	107.658	Cl2	C1	C4	108.804
Cl2	C1	C5	108.804	Cl3	C1	C4	108.804
Cl3	C1	C5	108.804	C4	C1	C5	113.793
H6	C4	H8	109.146	H6	C4	H9	109.146
H7	C5	H10	109.146	H7	C5	H11	109.146
H8	C4	H9	109.171	H10	C5	H11	109.171

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	-1.478
2	Cl	-0.060
3	Cl	-0.060
4	C	1.123
5	C	1.123
6	H	-0.126
7	H	-0.126
8	H	-0.099
9	H	-0.099
10	H	-0.099
11	H	-0.099

<r²>	188.540
(<r²>)^1/2	13.731

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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