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	hartrees
Energy at 0K	-1038.409825
Energy at 298.15K
HF Energy	-1038.409825
Nuclear repulsion energy	292.839763

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	3097	3097	8.81	71.73	0.70	0.83
2	A₁	3000	3000	16.04	326.51	0.00	0.01
3	A₁	1459	1459	3.36	7.80	0.72	0.84
4	A₁	1392	1392	4.53	1.52	0.11	0.20
5	A₁	1151	1151	34.75	3.95	0.29	0.45
6	A₁	887	887	13.06	5.72	0.70	0.82
7	A₁	531	531	18.08	22.61	0.02	0.03
8	A₁	356	356	1.86	3.83	0.18	0.30
9	A₁	244	244	0.85	2.89	0.58	0.74
10	A₂	3066	3066	0.00	17.64	0.75	0.86
11	A₂	1450	1450	0.00	9.33	0.75	0.86
12	A₂	1005	1005	0.00	0.05	0.75	0.86
13	A₂	278	278	0.00	1.28	0.75	0.86
14	A₂	262	262	0.00	0.04	0.75	0.86
15	B₁	3072	3072	23.51	127.04	0.75	0.86
16	B₁	1472	1472	4.44	0.21	0.75	0.86
17	B₁	1106	1106	76.50	4.08	0.75	0.86
18	B₁	578	578	110.13	9.89	0.75	0.86
19	B₁	351	351	8.40	2.07	0.75	0.86
20	B₁	295	295	0.00	0.00	0.75	0.86
21	B₂	3095	3095	6.02	32.23	0.75	0.86
22	B₂	2996	2996	5.58	7.34	0.75	0.86
23	B₂	1444	1444	3.62	0.07	0.75	0.86
24	B₂	1376	1376	14.13	0.80	0.75	0.86
25	B₂	1181	1181	8.78	1.54	0.75	0.86
26	B₂	930	930	0.22	0.67	0.75	0.86
27	B₂	382	382	2.70	0.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.354
Cl2	1.480	0.000	-0.723
Cl3	-1.480	0.000	-0.723
C4	0.000	1.274	1.178
C5	0.000	-1.274	1.178
H6	0.000	2.154	0.534
H7	0.000	-2.154	0.534
H8	-0.891	1.294	1.811
H9	0.891	1.294	1.811
H10	0.891	-1.294	1.811
H11	-0.891	-1.294	1.811

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8302	1.8302	1.5173	1.5173	2.1619	2.1619	2.1433	2.1433	2.1433	2.1433
Cl2	1.8302		2.9605	2.7251	2.7251	2.9003	2.9003	3.7041	2.9056	2.9056	3.7041
Cl3	1.8302	2.9605		2.7251	2.7251	2.9003	2.9003	2.9056	3.7041	3.7041	2.9056
C4	1.5173	2.7251	2.7251		2.5480	1.0906	3.4883	1.0938	1.0938	2.7912	2.7912
C5	1.5173	2.7251	2.7251	2.5480		3.4883	1.0906	2.7912	2.7912	1.0938	1.0938
H6	2.1619	2.9003	2.9003	1.0906	3.4883		4.3087	1.7794	1.7794	3.7838	3.7838
H7	2.1619	2.9003	2.9003	3.4883	1.0906	4.3087		3.7838	3.7838	1.7794	1.7794
H8	2.1433	3.7041	2.9056	1.0938	2.7912	1.7794	3.7838		1.7828	3.1426	2.5880
H9	2.1433	2.9056	3.7041	1.0938	2.7912	1.7794	3.7838	1.7828		2.5880	3.1426
H10	2.1433	2.9056	3.7041	2.7912	1.0938	3.7838	1.7794	3.1426	2.5880		1.7828
H11	2.1433	3.7041	2.9056	2.7912	1.0938	3.7838	1.7794	2.5880	3.1426	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.929	C1	C4	H8	109.263
C1	C4	H9	109.263	C1	C5	H7	110.929
C1	C5	H10	109.263	C1	C5	H11	109.263
Cl2	C1	Cl3	107.954	Cl2	C1	C4	108.628
Cl2	C1	C5	108.628	Cl3	C1	C4	108.628
Cl3	C1	C5	108.628	C4	C1	C5	114.207
H6	C4	H8	109.095	H6	C4	H9	109.095
H7	C5	H10	109.095	H7	C5	H11	109.095
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: B97D3/daug-cc-pVTZ

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	2.164
2	Cl	-1.223
3	Cl	-1.223
4	C	-0.566
5	C	-0.566
6	H	0.172
7	H	0.172
8	H	0.268
9	H	0.268
10	H	0.268
11	H	0.268

<r²>	190.057
(<r²>)^1/2	13.786

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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