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	hartrees
Energy at 0K	-1033.534093
Energy at 298.15K
HF Energy	-1033.534093
Nuclear repulsion energy	294.343722

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	3192	3048	3.42	69.08	0.74	0.85
2	A₁	3093	2954	5.99	193.32	0.01	0.01
3	A₁	1549	1479	5.01	31.01	0.75	0.86
4	A₁	1474	1407	13.24	3.42	0.41	0.58
5	A₁	1219	1164	39.66	1.21	0.06	0.11
6	A₁	928	886	9.90	7.37	0.74	0.85
7	A₁	558	533	18.50	15.49	0.04	0.08
8	A₁	366	349	0.95	2.34	0.35	0.52
9	A₁	256	244	1.32	4.61	0.65	0.78
10	A₂	3170	3027	0.00	9.87	0.75	0.86
11	A₂	1537	1468	0.00	32.12	0.75	0.86
12	A₂	1069	1021	0.00	3.00	0.75	0.86
13	A₂	290	276	0.00	1.34	0.75	0.86
14	A₂	278	266	0.00	0.21	0.75	0.86
15	B₁	3175	3032	10.25	119.38	0.75	0.86
16	B₁	1559	1489	12.84	0.03	0.75	0.86
17	B₁	1180	1127	97.03	0.80	0.75	0.86
18	B₁	643	614	105.47	13.83	0.75	0.86
19	B₁	361	345	2.26	1.56	0.75	0.86
20	B₁	307	294	0.01	0.00	0.75	0.86
21	B₂	3190	3047	2.93	34.45	0.75	0.86
22	B₂	3089	2950	1.73	0.79	0.75	0.86
23	B₂	1533	1464	8.65	0.01	0.75	0.86
24	B₂	1458	1393	29.58	6.84	0.75	0.86
25	B₂	1224	1169	10.90	0.04	0.75	0.86
26	B₂	983	939	0.21	1.64	0.75	0.86
27	B₂	387	369	3.24	1.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
Cl2	1.470	0.000	-0.720
Cl3	-1.470	0.000	-0.720
C4	0.000	1.267	1.177
C5	0.000	-1.267	1.177
H6	0.000	2.148	0.535
H7	0.000	-2.148	0.535
H8	-0.892	1.281	1.807
H9	0.892	1.281	1.807
H10	0.892	-1.281	1.807
H11	-0.892	-1.281	1.807

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8124	1.8124	1.5188	1.5188	2.1568	2.1568	2.1419	2.1419	2.1419	2.1419
Cl2	1.8124		2.9403	2.7139	2.7139	2.8894	2.8894	3.6885	2.8913	2.8913	3.6885
Cl3	1.8124	2.9403		2.7139	2.7139	2.8894	2.8894	2.8913	3.6885	3.6885	2.8913
C4	1.5188	2.7139	2.7139		2.5350	1.0898	3.4753	1.0922	1.0922	2.7725	2.7725
C5	1.5188	2.7139	2.7139	2.5350		3.4753	1.0898	2.7725	2.7725	1.0922	1.0922
H6	2.1568	2.8894	2.8894	1.0898	3.4753		4.2959	1.7794	1.7794	3.7645	3.7645
H7	2.1568	2.8894	2.8894	3.4753	1.0898	4.2959		3.7645	3.7645	1.7794	1.7794
H8	2.1419	3.6885	2.8913	1.0922	2.7725	1.7794	3.7645		1.7839	3.1217	2.5618
H9	2.1419	2.8913	3.6885	1.0922	2.7725	1.7794	3.7645	1.7839		2.5618	3.1217
H10	2.1419	2.8913	3.6885	2.7725	1.0922	3.7645	1.7794	3.1217	2.5618		1.7839
H11	2.1419	3.6885	2.8913	2.7725	1.0922	3.7645	1.7794	2.5618	3.1217	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.460	C1	C4	H8	109.153
C1	C4	H9	109.153	C1	C5	H7	110.460
C1	C5	H10	109.153	C1	C5	H11	109.153
Cl2	C1	Cl3	108.421	Cl2	C1	C4	108.795
Cl2	C1	C5	108.795	Cl3	C1	C4	108.795
Cl3	C1	C5	108.795	C4	C1	C5	113.139
H6	C4	H8	109.275	H6	C4	H9	109.275
H7	C5	H10	109.275	H7	C5	H11	109.275
H8	C4	H9	109.509	H10	C5	H11	109.509

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

using model chemistry: B1B95/3-21G*

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	-0.369
2	Cl	0.016
3	Cl	0.016
4	C	-0.566
5	C	-0.566
6	H	0.254
7	H	0.254
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.240

<r²>	188.160
(<r²>)^1/2	13.717

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

using model chemistry: B1B95/3-21G*

States and conformations

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