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	hartrees
Energy at 0K	-1037.795849
Energy at 298.15K
HF Energy	-1037.795849
Nuclear repulsion energy	289.359283

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	3204	3063	3.40	75.47	0.73	0.85
2	A₁	3088	2952	8.67	245.41	0.01	0.01
3	A₁	1528	1461	3.36	28.35	0.75	0.86
4	A₁	1473	1408	13.26	4.10	0.37	0.54
5	A₁	1222	1168	53.86	2.97	0.06	0.11
6	A₁	948	906	10.84	8.19	0.70	0.82
7	A₁	543	519	24.77	18.70	0.05	0.10
8	A₁	367	351	1.72	3.60	0.32	0.49
9	A₁	246	235	1.72	5.97	0.66	0.79
10	A₂	3174	3034	0.00	13.50	0.75	0.86
11	A₂	1520	1453	0.00	32.20	0.75	0.86
12	A₂	1057	1010	0.00	3.36	0.75	0.86
13	A₂	281	269	0.00	1.89	0.75	0.86
14	A₂	267	255	0.00	0.01	0.75	0.86
15	B₁	3180	3039	11.60	142.10	0.75	0.86
16	B₁	1539	1471	15.06	0.06	0.75	0.86
17	B₁	1176	1124	113.90	2.29	0.75	0.86
18	B₁	621	593	115.45	17.44	0.75	0.86
19	B₁	363	347	3.85	2.71	0.75	0.86
20	B₁	296	283	0.04	0.00	0.75	0.86
21	B₂	3203	3062	3.39	38.98	0.75	0.86
22	B₂	3084	2948	1.83	2.49	0.75	0.86
23	B₂	1512	1445	8.61	0.11	0.75	0.86
24	B₂	1458	1394	32.03	8.09	0.75	0.86
25	B₂	1271	1215	17.49	0.46	0.75	0.86
26	B₂	992	949	0.35	1.07	0.75	0.86
27	B₂	382	366	5.10	2.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.380
Cl2	1.510	0.000	-0.732
Cl3	-1.510	0.000	-0.732
C4	0.000	1.275	1.187
C5	0.000	-1.275	1.187
H6	0.000	2.153	0.539
H7	0.000	-2.153	0.539
H8	-0.891	1.305	1.822
H9	0.891	1.305	1.822
H10	0.891	-1.305	1.822
H11	-0.891	-1.305	1.822

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8755	1.8755	1.5091	1.5091	2.1587	2.1587	2.1389	2.1389	2.1389	2.1389
Cl2	1.8755		3.0193	2.7551	2.7551	2.9207	2.9207	3.7405	2.9344	2.9344	3.7405
Cl3	1.8755	3.0193		2.7551	2.7551	2.9207	2.9207	2.9344	3.7405	3.7405	2.9344
C4	1.5091	2.7551	2.7551		2.5503	1.0912	3.4888	1.0944	1.0944	2.8023	2.8023
C5	1.5091	2.7551	2.7551	2.5503		3.4888	1.0912	2.8023	2.8023	1.0944	1.0944
H6	2.1587	2.9207	2.9207	1.0912	3.4888		4.3057	1.7775	1.7775	3.7942	3.7942
H7	2.1587	2.9207	2.9207	3.4888	1.0912	4.3057		3.7942	3.7942	1.7775	1.7775
H8	2.1389	3.7405	2.9344	1.0944	2.8023	1.7775	3.7942		1.7821	3.1600	2.6095
H9	2.1389	2.9344	3.7405	1.0944	2.8023	1.7775	3.7942	1.7821		2.6095	3.1600
H10	2.1389	2.9344	3.7405	2.8023	1.0944	3.7942	1.7775	3.1600	2.6095		1.7821
H11	2.1389	3.7405	2.9344	2.8023	1.0944	3.7942	1.7775	2.6095	3.1600	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	111.217	C1	C4	H8	109.451
C1	C4	H9	109.451	C1	C5	H7	111.217
C1	C5	H10	109.451	C1	C5	H11	109.451
Cl2	C1	Cl3	107.212	Cl2	C1	C4	108.499
Cl2	C1	C5	108.499	Cl3	C1	C4	108.499
Cl3	C1	C5	108.499	C4	C1	C5	115.346
H6	C4	H8	108.837	H6	C4	H9	108.837
H7	C5	H10	108.837	H7	C5	H11	108.837
H8	C4	H9	109.013	H10	C5	H11	109.013

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

using model chemistry: PBE1PBE/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	-0.437
2	Cl	0.034
3	Cl	0.034
4	C	-0.439
5	C	-0.439
6	H	0.218
7	H	0.218
8	H	0.202
9	H	0.202
10	H	0.202
11	H	0.202

<r²>	194.246
(<r²>)^1/2	13.937

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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