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	hartrees
Energy at 0K	-1038.465852
Energy at 298.15K
HF Energy	-1038.465852
Nuclear repulsion energy	294.173535

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	3136	3027	8.29	68.79	0.70	0.83
2	A₁	3041	2936	14.51	312.50	0.00	0.01
3	A₁	1495	1443	3.72	7.96	0.73	0.85
4	A₁	1424	1374	3.88	0.98	0.15	0.26
5	A₁	1178	1137	32.75	3.50	0.34	0.51
6	A₁	909	877	11.35	6.14	0.68	0.81
7	A₁	547	528	17.59	21.67	0.02	0.04
8	A₁	347	335	0.80	2.60	0.23	0.38
9	A₁	242	234	1.14	2.61	0.63	0.77
10	A₂	3107	2999	0.00	15.89	0.75	0.86
11	A₂	1487	1435	0.00	9.21	0.75	0.86
12	A₂	1023	987	0.00	0.14	0.75	0.86
13	A₂	269	260	0.00	1.20	0.75	0.86
14	A₂	258	249	0.00	0.07	0.75	0.86
15	B₁	3113	3004	21.84	120.94	0.75	0.86
16	B₁	1508	1455	4.56	0.15	0.75	0.86
17	B₁	1130	1091	77.90	3.90	0.75	0.86
18	B₁	619	597	105.55	10.38	0.75	0.86
19	B₁	344	332	3.73	1.42	0.75	0.86
20	B₁	286	276	0.00	0.00	0.75	0.86
21	B₂	3135	3026	5.20	31.61	0.75	0.86
22	B₂	3037	2931	4.66	5.69	0.75	0.86
23	B₂	1481	1429	3.81	0.06	0.75	0.86
24	B₂	1407	1358	12.15	0.57	0.75	0.86
25	B₂	1207	1165	6.48	1.93	0.75	0.86
26	B₂	945	912	0.06	0.93	0.75	0.86
27	B₂	373	360	3.10	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.350
Cl2	1.470	0.000	-0.719
Cl3	-1.470	0.000	-0.719
C4	0.000	1.274	1.173
C5	0.000	-1.274	1.173
H6	0.000	2.150	0.528
H7	0.000	-2.150	0.528
H8	-0.890	1.295	1.805
H9	0.890	1.295	1.805
H10	0.890	-1.295	1.805
H11	-0.890	-1.295	1.805

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8176	1.8176	1.5164	1.5164	2.1572	2.1572	2.1409	2.1409	2.1409	2.1409
Cl2	1.8176		2.9392	2.7135	2.7135	2.8873	2.8873	3.6897	2.8953	2.8953	3.6897
Cl3	1.8176	2.9392		2.7135	2.7135	2.8873	2.8873	2.8953	3.6897	3.6897	2.8953
C4	1.5164	2.7135	2.7135		2.5474	1.0883	3.4839	1.0915	1.0915	2.7906	2.7906
C5	1.5164	2.7135	2.7135	2.5474		3.4839	1.0883	2.7906	2.7906	1.0915	1.0915
H6	2.1572	2.8873	2.8873	1.0883	3.4839		4.2999	1.7760	1.7760	3.7800	3.7800
H7	2.1572	2.8873	2.8873	3.4839	1.0883	4.2999		3.7800	3.7800	1.7760	1.7760
H8	2.1409	3.6897	2.8953	1.0915	2.7906	1.7760	3.7800		1.7800	3.1422	2.5895
H9	2.1409	2.8953	3.6897	1.0915	2.7906	1.7760	3.7800	1.7800		2.5895	3.1422
H10	2.1409	2.8953	3.6897	2.7906	1.0915	3.7800	1.7760	3.1422	2.5895		1.7800
H11	2.1409	3.6897	2.8953	2.7906	1.0915	3.7800	1.7760	2.5895	3.1422	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.757	C1	C4	H8	109.279
C1	C4	H9	109.279	C1	C5	H7	110.757
C1	C5	H10	109.279	C1	C5	H11	109.279
Cl2	C1	Cl3	107.907	Cl2	C1	C4	108.622
Cl2	C1	C5	108.622	Cl3	C1	C4	108.622
Cl3	C1	C5	108.622	C4	C1	C5	114.271
H6	C4	H8	109.126	H6	C4	H9	109.126
H7	C5	H10	109.126	H7	C5	H11	109.126
H8	C4	H9	109.253	H10	C5	H11	109.253

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

using model chemistry: TPSSh/aug-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	0.844
2	Cl	-0.526
3	Cl	-0.526
4	C	-0.313
5	C	-0.313
6	H	0.173
7	H	0.173
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.122

<r²>	188.453
(<r²>)^1/2	13.728

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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