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	hartrees
Energy at 0K	-1038.383830
Energy at 298.15K
HF Energy	-1038.383830
Nuclear repulsion energy	294.761231

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	3185	3053	6.64	65.30	0.72	0.84
2	A₁	3074	2946	12.07	305.89	0.00	0.01
3	A₁	1467	1406	3.40	7.45	0.73	0.84
4	A₁	1404	1345	8.23	1.13	0.20	0.34
5	A₁	1176	1127	37.62	3.88	0.42	0.59
6	A₁	937	898	8.07	5.74	0.66	0.80
7	A₁	572	548	15.98	20.54	0.02	0.04
8	A₁	368	353	0.98	2.43	0.23	0.37
9	A₁	256	245	1.18	2.54	0.64	0.78
10	A₂	3157	3025	0.00	14.37	0.75	0.86
11	A₂	1455	1395	0.00	8.74	0.75	0.86
12	A₂	1011	969	0.00	0.16	0.75	0.86
13	A₂	284	272	0.00	1.23	0.75	0.86
14	A₂	264	253	0.00	0.01	0.75	0.86
15	B₁	3162	3031	17.15	113.04	0.75	0.86
16	B₁	1480	1418	5.31	0.10	0.75	0.86
17	B₁	1123	1076	86.47	4.48	0.75	0.86
18	B₁	661	634	94.28	10.83	0.75	0.86
19	B₁	364	349	3.91	1.41	0.75	0.86
20	B₁	299	287	0.01	0.00	0.75	0.86
21	B₂	3184	3051	3.82	30.06	0.75	0.86
22	B₂	3070	2942	3.79	4.68	0.75	0.86
23	B₂	1451	1391	3.41	0.06	0.75	0.86
24	B₂	1391	1333	20.31	0.28	0.75	0.86
25	B₂	1229	1177	4.94	1.96	0.75	0.86
26	B₂	948	908	0.02	0.73	0.75	0.86
27	B₂	393	376	2.73	0.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.349
Cl2	1.463	0.000	-0.719
Cl3	-1.463	0.000	-0.719
C4	0.000	1.270	1.172
C5	0.000	-1.270	1.172
H6	0.000	2.152	0.526
H7	0.000	-2.152	0.526
H8	-0.894	1.292	1.807
H9	0.894	1.292	1.807
H10	0.894	-1.292	1.807
H11	-0.894	-1.292	1.807

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8116	1.8116	1.5138	1.5138	2.1594	2.1594	2.1430	2.1430	2.1430	2.1430
Cl2	1.8116		2.9267	2.7077	2.7077	2.8847	2.8847	3.6883	2.8935	2.8935	3.6883
Cl3	1.8116	2.9267		2.7077	2.7077	2.8847	2.8847	2.8935	3.6883	3.6883	2.8935
C4	1.5138	2.7077	2.7077		2.5409	1.0934	3.4832	1.0963	1.0963	2.7867	2.7867
C5	1.5138	2.7077	2.7077	2.5409		3.4832	1.0934	2.7867	2.7867	1.0963	1.0963
H6	2.1594	2.8847	2.8847	1.0934	3.4832		4.3043	1.7836	1.7836	3.7816	3.7816
H7	2.1594	2.8847	2.8847	3.4832	1.0934	4.3043		3.7816	3.7816	1.7836	1.7836
H8	2.1430	3.6883	2.8935	1.0963	2.7867	1.7836	3.7816		1.7873	3.1413	2.5833
H9	2.1430	2.8935	3.6883	1.0963	2.7867	1.7836	3.7816	1.7873		2.5833	3.1413
H10	2.1430	2.8935	3.6883	2.7867	1.0963	3.7816	1.7836	3.1413	2.5833		1.7873
H11	2.1430	3.6883	2.8935	2.7867	1.0963	3.7816	1.7836	2.5833	3.1413	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.802	C1	C4	H8	109.332
C1	C4	H9	109.332	C1	C5	H7	110.802
C1	C5	H10	109.332	C1	C5	H11	109.332
Cl2	C1	Cl3	107.759	Cl2	C1	C4	108.696
Cl2	C1	C5	108.696	Cl3	C1	C4	108.696
Cl3	C1	C5	108.696	C4	C1	C5	114.119
H6	C4	H8	109.076	H6	C4	H9	109.076
H7	C5	H10	109.076	H7	C5	H11	109.076
H8	C4	H9	109.199	H10	C5	H11	109.199

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

using model chemistry: mPW1PW91/aug-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	-1.534
2	Cl	-0.079
3	Cl	-0.079
4	C	1.021
5	C	1.021
6	H	-0.077
7	H	-0.077
8	H	-0.049
9	H	-0.049
10	H	-0.049
11	H	-0.049

<r²>	187.715
(<r²>)^1/2	13.701

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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