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	hartrees
Energy at 0K	-1037.185069
Energy at 298.15K	-1037.177932
HF Energy	-1036.064681
Nuclear repulsion energy	295.367214

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	3315	3315	12.72	78.15	0.73	0.84
2	A₁	3217	3217	18.00	201.28	0.01	0.02
3	A₁	1626	1626	1.69	24.54	0.75	0.86
4	A₁	1565	1565	3.14	1.35	0.47	0.64
5	A₁	1294	1294	35.22	1.82	0.43	0.60
6	A₁	1000	1000	11.87	10.63	0.74	0.85
7	A₁	605	605	21.86	17.42	0.04	0.08
8	A₁	391	391	0.71	2.32	0.36	0.53
9	A₁	279	279	1.28	3.48	0.66	0.80
10	A₂	3287	3287	0.00	9.06	0.75	0.86
11	A₂	1614	1614	0.00	24.40	0.75	0.86
12	A₂	1123	1123	0.00	3.24	0.75	0.86
13	A₂	305	305	0.00	1.05	0.75	0.86
14	A₂	293	293	0.00	0.06	0.75	0.86
15	B₁	3295	3295	30.36	129.95	0.75	0.86
16	B₁	1636	1636	5.11	0.01	0.75	0.86
17	B₁	1248	1248	101.11	2.00	0.75	0.86
18	B₁	742	742	125.57	20.42	0.75	0.86
19	B₁	387	387	2.85	1.58	0.75	0.86
20	B₁	328	328	0.02	0.00	0.75	0.86
21	B₂	3313	3313	9.16	38.76	0.75	0.86
22	B₂	3210	3210	8.20	0.04	0.75	0.86
23	B₂	1613	1613	3.86	0.01	0.75	0.86
24	B₂	1547	1547	7.62	2.66	0.75	0.86
25	B₂	1310	1310	4.21	1.27	0.75	0.86
26	B₂	1033	1033	0.19	3.38	0.75	0.86
27	B₂	418	418	4.03	1.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.336
Cl2	1.459	0.000	-0.719
Cl3	-1.459	0.000	-0.719
C4	0.000	1.270	1.175
C5	0.000	-1.270	1.175
H6	0.000	2.151	0.544
H7	0.000	-2.151	0.544
H8	-0.885	1.288	1.805
H9	0.885	1.288	1.805
H10	0.885	-1.288	1.805
H11	-0.885	-1.288	1.805

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8002	1.8002	1.5227	1.5227	2.1610	2.1610	2.1449	2.1449	2.1449	2.1449
Cl2	1.8002		2.9180	2.7073	2.7073	2.8894	2.8894	3.6772	2.8912	2.8912	3.6772
Cl3	1.8002	2.9180		2.7073	2.7073	2.8894	2.8894	2.8912	3.6772	3.6772	2.8912
C4	1.5227	2.7073	2.7073		2.5410	1.0837	3.4794	1.0862	1.0862	2.7794	2.7794
C5	1.5227	2.7073	2.7073	2.5410		3.4794	1.0837	2.7794	2.7794	1.0862	1.0862
H6	2.1610	2.8894	2.8894	1.0837	3.4794		4.3021	1.7663	1.7663	3.7685	3.7685
H7	2.1610	2.8894	2.8894	3.4794	1.0837	4.3021		3.7685	3.7685	1.7663	1.7663
H8	2.1449	3.6772	2.8912	1.0862	2.7794	1.7663	3.7685		1.7692	3.1249	2.5759
H9	2.1449	2.8912	3.6772	1.0862	2.7794	1.7663	3.7685	1.7692		2.5759	3.1249
H10	2.1449	2.8912	3.6772	2.7794	1.0862	3.7685	1.7663	3.1249	2.5759		1.7692
H11	2.1449	3.6772	2.8912	2.7794	1.0862	3.7685	1.7663	2.5759	3.1249	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.891	C1	C4	H8	109.462
C1	C4	H9	109.462	C1	C5	H7	110.891
C1	C5	H10	109.462	C1	C5	H11	109.462
Cl2	C1	Cl3	108.283	Cl2	C1	C4	108.838
Cl2	C1	C5	108.838	Cl3	C1	C4	108.838
Cl3	C1	C5	108.838	C4	C1	C5	113.099
H6	C4	H8	108.972	H6	C4	H9	108.972
H7	C5	H10	108.972	H7	C5	H11	108.972
H8	C4	H9	109.052	H10	C5	H11	109.052

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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