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	hartrees
Energy at 0K	-1038.336335
Energy at 298.15K
HF Energy	-1038.336335
Nuclear repulsion energy	291.492916

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	3112	3086	8.18	84.22	0.72	0.84
2	A₁	3001	2976	15.53	283.10	0.00	0.01
3	A₁	1432	1420	1.62	17.29	0.74	0.85
4	A₁	1372	1360	3.21	2.17	0.30	0.46
5	A₁	1141	1132	43.14	1.19	0.27	0.43
6	A₁	895	887	13.74	5.68	0.74	0.85
7	A₁	533	529	21.26	14.24	0.04	0.07
8	A₁	357	354	2.07	3.43	0.31	0.48
9	A₁	247	245	0.99	5.06	0.63	0.77
10	A₂	3082	3056	0.00	17.19	0.75	0.86
11	A₂	1421	1409	0.00	22.08	0.75	0.86
12	A₂	990	982	0.00	0.89	0.75	0.86
13	A₂	280	278	0.00	2.11	0.75	0.86
14	A₂	267	264	0.00	0.01	0.75	0.86
15	B₁	3088	3062	23.47	150.68	0.75	0.86
16	B₁	1446	1433	3.52	0.02	0.75	0.86
17	B₁	1095	1085	80.58	1.59	0.75	0.86
18	B₁	585	580	113.44	9.91	0.75	0.86
19	B₁	354	351	8.41	2.91	0.75	0.86
20	B₁	302	300	0.00	0.03	0.75	0.86
21	B₂	3111	3085	5.98	45.55	0.75	0.86
22	B₂	2997	2971	6.59	3.69	0.75	0.86
23	B₂	1416	1404	2.82	0.04	0.75	0.86
24	B₂	1357	1345	10.44	3.95	0.75	0.86
25	B₂	1188	1178	13.98	0.05	0.75	0.86
26	B₂	924	916	0.10	0.80	0.75	0.86
27	B₂	385	381	4.21	1.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.355
Cl2	1.488	0.000	-0.725
Cl3	-1.488	0.000	-0.725
C4	0.000	1.279	1.181
C5	0.000	-1.279	1.181
H6	0.000	2.167	0.530
H7	0.000	-2.167	0.530
H8	-0.900	1.300	1.821
H9	0.900	1.300	1.821
H10	0.900	-1.300	1.821
H11	-0.900	-1.300	1.821

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8385	1.8385	1.5223	1.5223	2.1736	2.1736	2.1557	2.1557	2.1557	2.1557
Cl2	1.8385		2.9754	2.7350	2.7350	2.9122	2.9122	3.7240	2.9182	2.9182	3.7240
Cl3	1.8385	2.9754		2.7350	2.7350	2.9122	2.9122	2.9182	3.7240	3.7240	2.9182
C4	1.5223	2.7350	2.7350		2.5581	1.1008	3.5067	1.1040	1.1040	2.8058	2.8058
C5	1.5223	2.7350	2.7350	2.5581		3.5067	1.1008	2.8058	2.8058	1.1040	1.1040
H6	2.1736	2.9122	2.9122	1.1008	3.5067		4.3332	1.7960	1.7960	3.8074	3.8074
H7	2.1736	2.9122	2.9122	3.5067	1.1008	4.3332		3.8074	3.8074	1.7960	1.7960
H8	2.1557	3.7240	2.9182	1.1040	2.8058	1.7960	3.8074		1.7990	3.1625	2.6009
H9	2.1557	2.9182	3.7240	1.1040	2.8058	1.7960	3.8074	1.7990		2.6009	3.1625
H10	2.1557	2.9182	3.7240	2.8058	1.1040	3.8074	1.7960	3.1625	2.6009		1.7990
H11	2.1557	3.7240	2.9182	2.8058	1.1040	3.8074	1.7960	2.6009	3.1625	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.899	C1	C4	H8	109.298
C1	C4	H9	109.298	C1	C5	H7	110.899
C1	C5	H10	109.298	C1	C5	H11	109.298
Cl2	C1	Cl3	108.037	Cl2	C1	C4	108.576
Cl2	C1	C5	108.576	Cl3	C1	C4	108.576
Cl3	C1	C5	108.576	C4	C1	C5	114.330
H6	C4	H8	109.097	H6	C4	H9	109.097
H7	C5	H10	109.097	H7	C5	H11	109.097
H8	C4	H9	109.127	H10	C5	H11	109.127

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

using model chemistry: B97D3/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	-0.348
2	Cl	-0.070
3	Cl	-0.070
4	C	0.119
5	C	0.119
6	H	0.047
7	H	0.047
8	H	0.039
9	H	0.039
10	H	0.039
11	H	0.039

<r²>	191.026
(<r²>)^1/2	13.821

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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