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	hartrees
Energy at 0K	-1038.019613
Energy at 298.15K
HF Energy	-1038.019613
Nuclear repulsion energy	296.055864

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	3161	3038	6.53	71.13	0.72	0.84
2	A₁	3062	2943	10.95	282.23	0.00	0.01
3	A₁	1481	1424	3.56	9.90	0.74	0.85
4	A₁	1415	1360	7.93	0.78	0.38	0.55
5	A₁	1182	1136	36.68	1.86	0.48	0.65
6	A₁	935	899	9.04	5.28	0.70	0.82
7	A₁	570	548	15.64	14.22	0.03	0.05
8	A₁	363	349	0.86	2.23	0.35	0.51
9	A₁	254	244	1.17	3.55	0.65	0.79
10	A₂	3135	3013	0.00	14.65	0.75	0.86
11	A₂	1470	1413	0.00	12.38	0.75	0.86
12	A₂	1021	981	0.00	0.46	0.75	0.86
13	A₂	282	271	0.00	1.61	0.75	0.86
14	A₂	265	255	0.00	0.01	0.75	0.86
15	B₁	3141	3018	17.51	123.47	0.75	0.86
16	B₁	1492	1434	5.62	0.09	0.75	0.86
17	B₁	1134	1090	82.76	3.55	0.75	0.86
18	B₁	661	636	90.47	10.63	0.75	0.86
19	B₁	360	346	3.48	1.54	0.75	0.86
20	B₁	297	286	0.00	0.01	0.75	0.86
21	B₂	3160	3037	3.90	35.36	0.75	0.86
22	B₂	3058	2939	3.64	3.16	0.75	0.86
23	B₂	1465	1408	4.02	0.06	0.75	0.86
24	B₂	1401	1346	19.54	1.15	0.75	0.86
25	B₂	1224	1177	6.55	0.90	0.75	0.86
26	B₂	952	915	0.01	0.82	0.75	0.86
27	B₂	389	374	2.84	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.342
Cl2	1.458	0.000	-0.715
Cl3	-1.458	0.000	-0.715
C4	0.000	1.264	1.167
C5	0.000	-1.264	1.167
H6	0.000	2.144	0.527
H7	0.000	-2.144	0.527
H8	-0.889	1.285	1.800
H9	0.889	1.285	1.800
H10	0.889	-1.285	1.800
H11	-0.889	-1.285	1.800

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8013	1.8013	1.5094	1.5094	2.1516	2.1516	2.1366	2.1366	2.1366	2.1366
Cl2	1.8013		2.9163	2.6959	2.6959	2.8750	2.8750	3.6720	2.8810	2.8810	3.6720
Cl3	1.8013	2.9163		2.6959	2.6959	2.8750	2.8750	2.8810	3.6720	3.6720	2.8810
C4	1.5094	2.6959	2.6959		2.5277	1.0879	3.4671	1.0908	1.0908	2.7724	2.7724
C5	1.5094	2.6959	2.6959	2.5277		3.4671	1.0879	2.7724	2.7724	1.0908	1.0908
H6	2.1516	2.8750	2.8750	1.0879	3.4671		4.2873	1.7735	1.7735	3.7635	3.7635
H7	2.1516	2.8750	2.8750	3.4671	1.0879	4.2873		3.7635	3.7635	1.7735	1.7735
H8	2.1366	3.6720	2.8810	1.0908	2.7724	1.7735	3.7635		1.7773	3.1248	2.5702
H9	2.1366	2.8810	3.6720	1.0908	2.7724	1.7735	3.7635	1.7773		2.5702	3.1248
H10	2.1366	2.8810	3.6720	2.7724	1.0908	3.7635	1.7735	3.1248	2.5702		1.7773
H11	2.1366	3.6720	2.8810	2.7724	1.0908	3.7635	1.7735	2.5702	3.1248	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.826	C1	C4	H8	109.461
C1	C4	H9	109.461	C1	C5	H7	110.826
C1	C5	H10	109.461	C1	C5	H11	109.461
Cl2	C1	Cl3	108.097	Cl2	C1	C4	108.721
Cl2	C1	C5	108.721	Cl3	C1	C4	108.721
Cl3	C1	C5	108.721	C4	C1	C5	113.720
H6	C4	H8	108.978	H6	C4	H9	108.978
H7	C5	H10	108.978	H7	C5	H11	108.978
H8	C4	H9	109.111	H10	C5	H11	109.111

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

using model chemistry: HSEh1PBE/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	0.042
2	Cl	-0.126
3	Cl	-0.126
4	C	-0.241
5	C	-0.241
6	H	0.126
7	H	0.126
8	H	0.110
9	H	0.110
10	H	0.110
11	H	0.110

<r²>	186.252
(<r²>)^1/2	13.647

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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