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	hartrees
Energy at 0K	-1038.395182
Energy at 298.15K
HF Energy	-1038.395182
Nuclear repulsion energy	292.364700

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	3152	3059	7.02	68.38	0.71	0.83
2	A₁	3051	2960	13.43	310.42	0.00	0.01
3	A₁	1464	1420	3.23	7.92	0.73	0.84
4	A₁	1403	1362	6.10	1.33	0.17	0.29
5	A₁	1167	1133	36.20	4.18	0.35	0.52
6	A₁	914	887	10.49	6.49	0.69	0.82
7	A₁	552	536	17.27	22.31	0.02	0.04
8	A₁	365	354	1.42	3.26	0.21	0.34
9	A₁	250	243	0.99	2.84	0.61	0.76
10	A₂	3120	3028	0.00	15.43	0.75	0.86
11	A₂	1454	1411	0.00	9.29	0.75	0.86
12	A₂	1011	981	0.00	0.14	0.75	0.86
13	A₂	282	274	0.00	1.30	0.75	0.86
14	A₂	259	251	0.00	0.01	0.75	0.86
15	B₁	3127	3034	19.30	120.59	0.75	0.86
16	B₁	1477	1433	4.92	0.14	0.75	0.86
17	B₁	1118	1085	82.40	4.77	0.75	0.86
18	B₁	623	604	103.54	12.30	0.75	0.86
19	B₁	360	350	5.68	1.98	0.75	0.86
20	B₁	294	285	0.01	0.00	0.75	0.86
21	B₂	3151	3057	4.50	31.07	0.75	0.86
22	B₂	3045	2955	3.60	5.62	0.75	0.86
23	B₂	1448	1405	3.65	0.07	0.75	0.86
24	B₂	1389	1347	16.37	0.45	0.75	0.86
25	B₂	1209	1173	6.32	1.80	0.75	0.86
26	B₂	944	916	0.02	0.83	0.75	0.86
27	B₂	389	378	2.79	1.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
Cl2	1.480	0.000	-0.725
Cl3	-1.480	0.000	-0.725
C4	0.000	1.277	1.181
C5	0.000	-1.277	1.181
H6	0.000	2.160	0.534
H7	0.000	-2.160	0.534
H8	-0.895	1.299	1.817
H9	0.895	1.299	1.817
H10	0.895	-1.299	1.817
H11	-0.895	-1.299	1.817

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8328	1.8328	1.5202	1.5202	2.1674	2.1674	2.1495	2.1495	2.1495	2.1495
Cl2	1.8328		2.9590	2.7303	2.7303	2.9053	2.9053	3.7131	2.9142	2.9142	3.7131
Cl3	1.8328	2.9590		2.7303	2.7303	2.9053	2.9053	2.9142	3.7131	3.7131	2.9142
C4	1.5202	2.7303	2.7303		2.5544	1.0947	3.4977	1.0978	1.0978	2.8002	2.8002
C5	1.5202	2.7303	2.7303	2.5544		3.4977	1.0947	2.8002	2.8002	1.0978	1.0978
H6	2.1674	2.9053	2.9053	1.0947	3.4977		4.3203	1.7856	1.7856	3.7963	3.7963
H7	2.1674	2.9053	2.9053	3.4977	1.0947	4.3203		3.7963	3.7963	1.7856	1.7856
H8	2.1495	3.7131	2.9142	1.0978	2.8002	1.7856	3.7963		1.7892	3.1544	2.5978
H9	2.1495	2.9142	3.7131	1.0978	2.8002	1.7856	3.7963	1.7892		2.5978	3.1544
H10	2.1495	2.9142	3.7131	2.8002	1.0978	3.7963	1.7856	3.1544	2.5978		1.7892
H11	2.1495	3.7131	2.9142	2.8002	1.0978	3.7963	1.7856	2.5978	3.1544	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.917	C1	C4	H8	109.316
C1	C4	H9	109.316	C1	C5	H7	110.917
C1	C5	H10	109.316	C1	C5	H11	109.316
Cl2	C1	Cl3	107.652	Cl2	C1	C4	108.671
Cl2	C1	C5	108.671	Cl3	C1	C4	108.671
Cl3	C1	C5	108.671	C4	C1	C5	114.310
H6	C4	H8	109.056	H6	C4	H9	109.056
H7	C5	H10	109.056	H7	C5	H11	109.056
H8	C4	H9	109.154	H10	C5	H11	109.154

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

using model chemistry: B3LYPultrafine/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	-1.292
2	Cl	-0.110
3	Cl	-0.110
4	C	1.352
5	C	1.352
6	H	-0.211
7	H	-0.211
8	H	-0.192
9	H	-0.192
10	H	-0.192
11	H	-0.192

<r²>	190.793
(<r²>)^1/2	13.813

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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