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	hartrees
Energy at 0K	-1038.188087
Energy at 298.15K
HF Energy	-1038.188087
Nuclear repulsion energy	294.210972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3043	6.60
2	A₁	3078	2945	11.10
3	A₁	1512	1447	2.45
4	A₁	1443	1381	7.17
5	A₁	1193	1141	40.21
6	A₁	934	894	10.61
7	A₁	565	541	19.27
8	A₁	366	350	0.99
9	A₁	256	245	1.32
10	A₂	3154	3018	0.00
11	A₂	1501	1436	0.00
12	A₂	1034	990	0.00
13	A₂	285	273	0.00
14	A₂	275	263	0.00
15	B₁	3160	3023	18.34
16	B₁	1522	1456	7.64
17	B₁	1150	1100	94.23
18	B₁	656	628	109.21
19	B₁	362	347	3.80
20	B₁	309	296	0.01
21	B₂	3180	3042	4.69
22	B₂	3074	2941	4.34
23	B₂	1497	1432	4.67
24	B₂	1427	1365	17.02
25	B₂	1229	1176	9.45
26	B₂	960	919	0.07
27	B₂	390	373	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.342
Cl2	1.471	0.000	-0.718
Cl3	-1.471	0.000	-0.718
C4	0.000	1.271	1.173
C5	0.000	-1.271	1.173
H6	0.000	2.156	0.533
H7	0.000	-2.156	0.533
H8	-0.891	1.292	1.808
H9	0.891	1.292	1.808
H10	0.891	-1.292	1.808
H11	-0.891	-1.292	1.808

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8130	1.8130	1.5181	1.5181	2.1643	2.1643	2.1477	2.1477	2.1477	2.1477
Cl2	1.8130		2.9410	2.7118	2.7118	2.8943	2.8943	3.6920	2.8963	2.8963	3.6920
Cl3	1.8130	2.9410		2.7118	2.7118	2.8943	2.8943	2.8963	3.6920	3.6920	2.8963
C4	1.5181	2.7118	2.7118		2.5412	1.0922	3.4857	1.0947	1.0947	2.7863	2.7863
C5	1.5181	2.7118	2.7118	2.5412		3.4857	1.0922	2.7863	2.7863	1.0947	1.0947
H6	2.1643	2.8943	2.8943	1.0922	3.4857		4.3118	1.7795	1.7795	3.7823	3.7823
H7	2.1643	2.8943	2.8943	3.4857	1.0922	4.3118		3.7823	3.7823	1.7795	1.7795
H8	2.1477	3.6920	2.8963	1.0947	2.7863	1.7795	3.7823		1.7824	3.1387	2.5835
H9	2.1477	2.8963	3.6920	1.0947	2.7863	1.7795	3.7823	1.7824		2.5835	3.1387
H10	2.1477	2.8963	3.6920	2.7863	1.0947	3.7823	1.7795	3.1387	2.5835		1.7824
H11	2.1477	3.6920	2.8963	2.7863	1.0947	3.7823	1.7795	2.5835	3.1387	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.974	C1	C4	H8	109.501
C1	C4	H9	109.501	C1	C5	H7	110.974
C1	C5	H10	109.501	C1	C5	H11	109.501
Cl2	C1	Cl3	108.404	Cl2	C1	C4	108.669
Cl2	C1	C5	108.669	Cl3	C1	C4	108.669
Cl3	C1	C5	108.669	C4	C1	C5	113.642
H6	C4	H8	108.921	H6	C4	H9	108.921
H7	C5	H10	108.921	H7	C5	H11	108.921
H8	C4	H9	108.992	H10	C5	H11	108.992

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

using model chemistry: B3PW91/6-31G*

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	-0.219
2	Cl	-0.017
3	Cl	-0.017
4	C	-0.482
5	C	-0.482
6	H	0.213
7	H	0.213
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.198

	x	y	z	Total
	0.000	0.000	2.502	2.502
CHELPG
AIM
ESP	0.005	0.000	2.568	2.568

<r²>	188.144
(<r²>)^1/2	13.717

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

using model chemistry: B3PW91/6-31G*

States and conformations

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