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	hartrees
Energy at 0K	-1037.943160
Energy at 298.15K
HF Energy	-1037.943160
Nuclear repulsion energy	295.480679

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	3169	3040	6.28	74.24	0.74	0.85
2	A₁	3068	2943	9.74	259.58	0.00	0.01
3	A₁	1483	1423	2.88	12.79	0.73	0.84
4	A₁	1420	1362	8.32	0.56	0.64	0.78
5	A₁	1183	1135	44.19	2.08	0.34	0.51
6	A₁	940	902	8.37	5.53	0.75	0.86
7	A₁	573	550	17.83	12.72	0.04	0.08
8	A₁	368	353	1.15	2.52	0.50	0.66
9	A₁	261	251	0.86	4.62	0.63	0.77
10	A₂	3144	3017	0.00	14.49	0.75	0.86
11	A₂	1470	1410	0.00	16.26	0.75	0.86
12	A₂	1023	982	0.00	1.24	0.75	0.86
13	A₂	287	276	0.00	1.63	0.75	0.86
14	A₂	276	265	0.00	0.04	0.75	0.86
15	B₁	3150	3022	16.91	135.60	0.75	0.86
16	B₁	1492	1431	6.46	0.04	0.75	0.86
17	B₁	1136	1090	98.60	3.91	0.75	0.86
18	B₁	664	638	107.64	13.21	0.75	0.86
19	B₁	364	350	3.75	1.83	0.75	0.86
20	B₁	310	297	0.01	0.00	0.75	0.86
21	B₂	3167	3039	3.85	40.07	0.75	0.86
22	B₂	3063	2939	2.94	2.00	0.75	0.86
23	B₂	1466	1406	3.97	0.01	0.75	0.86
24	B₂	1403	1346	20.32	1.76	0.75	0.86
25	B₂	1229	1180	7.69	0.43	0.75	0.86
26	B₂	955	916	0.14	1.13	0.75	0.86
27	B₂	391	375	3.11	0.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.343
Cl2	1.462	0.000	-0.716
Cl3	-1.462	0.000	-0.716
C4	0.000	1.266	1.169
C5	0.000	-1.266	1.169
H6	0.000	2.148	0.528
H7	0.000	-2.148	0.528
H8	-0.890	1.288	1.802
H9	0.890	1.288	1.802
H10	0.890	-1.288	1.802
H11	-0.890	-1.288	1.802

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8050	1.8050	1.5117	1.5117	2.1562	2.1562	2.1403	2.1403	2.1403	2.1403
Cl2	1.8050		2.9235	2.7006	2.7006	2.8810	2.8810	3.6787	2.8859	2.8859	3.6787
Cl3	1.8050	2.9235		2.7006	2.7006	2.8810	2.8810	2.8859	3.6787	3.6787	2.8859
C4	1.5117	2.7006	2.7006		2.5321	1.0901	3.4738	1.0928	1.0928	2.7775	2.7775
C5	1.5117	2.7006	2.7006	2.5321		3.4738	1.0901	2.7775	2.7775	1.0928	1.0928
H6	2.1562	2.8810	2.8810	1.0901	3.4738		4.2963	1.7766	1.7766	3.7709	3.7709
H7	2.1562	2.8810	2.8810	3.4738	1.0901	4.2963		3.7709	3.7709	1.7766	1.7766
H8	2.1403	3.6787	2.8859	1.0928	2.7775	1.7766	3.7709		1.7801	3.1305	2.5751
H9	2.1403	2.8859	3.6787	1.0928	2.7775	1.7766	3.7709	1.7801		2.5751	3.1305
H10	2.1403	2.8859	3.6787	2.7775	1.0928	3.7709	1.7766	3.1305	2.5751		1.7801
H11	2.1403	3.6787	2.8859	2.7775	1.0928	3.7709	1.7766	2.5751	3.1305	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.893	C1	C4	H8	109.473
C1	C4	H9	109.473	C1	C5	H7	110.893
C1	C5	H10	109.473	C1	C5	H11	109.473
Cl2	C1	Cl3	108.159	Cl2	C1	C4	108.699
Cl2	C1	C5	108.699	Cl3	C1	C4	108.699
Cl3	C1	C5	108.699	C4	C1	C5	113.748
H6	C4	H8	108.948	H6	C4	H9	108.948
H7	C5	H10	108.948	H7	C5	H11	108.948
H8	C4	H9	109.077	H10	C5	H11	109.077

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

using model chemistry: PBE1PBE/6-311G**

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	-0.438
2	Cl	-0.015
3	Cl	-0.015
4	C	-0.238
5	C	-0.238
6	H	0.171
7	H	0.171
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.151

<r²>	187.236
(<r²>)^1/2	13.683

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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