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	hartrees
Energy at 0K	-1037.823674
Energy at 298.15K
HF Energy	-1037.823674
Nuclear repulsion energy	292.114808

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	3097	3078	6.09	71.71	0.72	0.83
2	A₁	2986	2968	12.13	337.77	0.00	0.01
3	A₁	1411	1402	2.96	7.76	0.72	0.83
4	A₁	1346	1337	8.09	2.00	0.14	0.24
5	A₁	1125	1118	38.66	4.38	0.36	0.53
6	A₁	897	891	9.78	5.47	0.68	0.81
7	A₁	545	541	16.81	22.01	0.02	0.04
8	A₁	356	354	1.36	3.08	0.22	0.35
9	A₁	244	242	1.03	2.98	0.62	0.76
10	A₂	3066	3047	0.00	18.12	0.75	0.86
11	A₂	1400	1391	0.00	9.69	0.75	0.86
12	A₂	969	963	0.00	0.07	0.75	0.86
13	A₂	274	273	0.00	1.38	0.75	0.86
14	A₂	252	250	0.00	0.01	0.75	0.86
15	B₁	3071	3052	17.06	126.56	0.75	0.86
16	B₁	1424	1416	4.84	0.22	0.75	0.86
17	B₁	1073	1067	80.78	4.72	0.75	0.86
18	B₁	605	601	100.93	10.18	0.75	0.86
19	B₁	351	349	5.54	1.70	0.75	0.86
20	B₁	286	284	0.00	0.00	0.75	0.86
21	B₂	3095	3077	3.57	33.18	0.75	0.86
22	B₂	2982	2964	3.49	7.72	0.75	0.86
23	B₂	1394	1386	3.23	0.10	0.75	0.86
24	B₂	1332	1324	21.55	0.77	0.75	0.86
25	B₂	1181	1174	7.47	1.55	0.75	0.86
26	B₂	910	905	0.02	0.51	0.75	0.86
27	B₂	380	377	2.71	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
Cl2	1.480	0.000	-0.724
Cl3	-1.480	0.000	-0.724
C4	0.000	1.280	1.180
C5	0.000	-1.280	1.180
H6	0.000	2.167	0.526
H7	0.000	-2.167	0.526
H8	-0.901	1.302	1.820
H9	0.901	1.302	1.820
H10	0.901	-1.302	1.820
H11	-0.901	-1.302	1.820

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8328	1.8328	1.5214	1.5214	2.1736	2.1736	2.1559	2.1559	2.1559	2.1559
Cl2	1.8328		2.9597	2.7301	2.7301	2.9070	2.9070	3.7198	2.9164	2.9164	3.7198
Cl3	1.8328	2.9597		2.7301	2.7301	2.9070	2.9070	2.9164	3.7198	3.7198	2.9164
C4	1.5214	2.7301	2.7301		2.5592	1.1020	3.5080	1.1052	1.1052	2.8086	2.8086
C5	1.5214	2.7301	2.7301	2.5592		3.5080	1.1020	2.8086	2.8086	1.1052	1.1052
H6	2.1736	2.9070	2.9070	1.1020	3.5080		4.3340	1.7977	1.7977	3.8107	3.8107
H7	2.1736	2.9070	2.9070	3.5080	1.1020	4.3340		3.8107	3.8107	1.7977	1.7977
H8	2.1559	3.7198	2.9164	1.1052	2.8086	1.7977	3.8107		1.8014	3.1672	2.6050
H9	2.1559	2.9164	3.7198	1.1052	2.8086	1.7977	3.8107	1.8014		2.6050	3.1672
H10	2.1559	2.9164	3.7198	2.8086	1.1052	3.8107	1.7977	3.1672	2.6050		1.8014
H11	2.1559	3.7198	2.9164	2.8086	1.1052	3.8107	1.7977	2.6050	3.1672	1.8014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.893	C1	C4	H8	109.311
C1	C4	H9	109.311	C1	C5	H7	110.893
C1	C5	H10	109.311	C1	C5	H11	109.311
Cl2	C1	Cl3	107.690	Cl2	C1	C4	108.610
Cl2	C1	C5	108.610	Cl3	C1	C4	108.610
Cl3	C1	C5	108.610	C4	C1	C5	114.509
H6	C4	H8	109.067	H6	C4	H9	109.067
H7	C5	H10	109.067	H7	C5	H11	109.067
H8	C4	H9	109.168	H10	C5	H11	109.168

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

using model chemistry: PBEPBE/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	-1.310
2	Cl	-0.102
3	Cl	-0.102
4	C	1.144
5	C	1.144
6	H	-0.143
7	H	-0.143
8	H	-0.122
9	H	-0.122
10	H	-0.122
11	H	-0.122

<r²>	190.923
(<r²>)^1/2	13.818

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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