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	hartrees
Energy at 0K	-1038.356536
Energy at 298.15K
HF Energy	-1038.356536
Nuclear repulsion energy	294.382483

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	3171	3028	6.57	72.74	0.73	0.84
2	A₁	3070	2932	11.23	280.96	0.00	0.01
3	A₁	1498	1430	3.38	12.94	0.70	0.82
4	A₁	1441	1376	7.52	0.83	0.20	0.33
5	A₁	1197	1144	41.20	2.44	0.28	0.44
6	A₁	939	897	10.41	6.84	0.74	0.85
7	A₁	576	550	17.22	13.35	0.04	0.08
8	A₁	374	357	0.77	2.28	0.42	0.59
9	A₁	258	247	1.15	4.00	0.62	0.77
10	A₂	3147	3005	0.00	11.65	0.75	0.86
11	A₂	1485	1418	0.00	13.49	0.75	0.86
12	A₂	1039	992	0.00	1.76	0.75	0.86
13	A₂	288	275	0.00	1.42	0.75	0.86
14	A₂	269	257	0.00	0.02	0.75	0.86
15	B₁	3152	3010	17.40	120.94	0.75	0.86
16	B₁	1508	1440	7.46	0.06	0.75	0.86
17	B₁	1156	1104	88.46	3.11	0.75	0.86
18	B₁	681	651	95.65	14.76	0.75	0.86
19	B₁	369	353	3.08	1.95	0.75	0.86
20	B₁	309	295	0.00	0.03	0.75	0.86
21	B₂	3169	3026	4.64	34.81	0.75	0.86
22	B₂	3066	2928	3.90	1.45	0.75	0.86
23	B₂	1482	1415	4.11	0.03	0.75	0.86
24	B₂	1423	1359	17.61	0.96	0.75	0.86
25	B₂	1228	1172	8.01	0.71	0.75	0.86
26	B₂	965	922	0.00	1.12	0.75	0.86
27	B₂	396	378	3.51	1.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.346
Cl2	1.469	0.000	-0.721
Cl3	-1.469	0.000	-0.721
C4	0.000	1.266	1.176
C5	0.000	-1.266	1.176
H6	0.000	2.149	0.540
H7	0.000	-2.149	0.540
H8	-0.888	1.284	1.809
H9	0.888	1.284	1.809
H10	0.888	-1.284	1.809
H11	-0.888	-1.284	1.809

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8154	1.8154	1.5142	1.5142	2.1582	2.1582	2.1400	2.1400	2.1400	2.1400
Cl2	1.8154		2.9387	2.7129	2.7129	2.8929	2.8929	3.6887	2.8958	2.8958	3.6887
Cl3	1.8154	2.9387		2.7129	2.7129	2.8929	2.8929	2.8958	3.6887	3.6887	2.8958
C4	1.5142	2.7129	2.7129		2.5322	1.0882	3.4741	1.0908	1.0908	2.7737	2.7737
C5	1.5142	2.7129	2.7129	2.5322		3.4741	1.0882	2.7737	2.7737	1.0908	1.0908
H6	2.1582	2.8929	2.8929	1.0882	3.4741		4.2987	1.7738	1.7738	3.7666	3.7666
H7	2.1582	2.8929	2.8929	3.4741	1.0882	4.2987		3.7666	3.7666	1.7738	1.7738
H8	2.1400	3.6887	2.8958	1.0908	2.7737	1.7738	3.7666		1.7765	3.1230	2.5685
H9	2.1400	2.8958	3.6887	1.0908	2.7737	1.7738	3.7666	1.7765		2.5685	3.1230
H10	2.1400	2.8958	3.6887	2.7737	1.0908	3.7666	1.7738	3.1230	2.5685		1.7765
H11	2.1400	3.6887	2.8958	2.7737	1.0908	3.7666	1.7738	2.5685	3.1230	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.994	C1	C4	H8	109.398
C1	C4	H9	109.398	C1	C5	H7	110.994
C1	C5	H10	109.398	C1	C5	H11	109.398
Cl2	C1	Cl3	108.070	Cl2	C1	C4	108.792
Cl2	C1	C5	108.792	Cl3	C1	C4	108.792
Cl3	C1	C5	108.792	C4	C1	C5	113.471
H6	C4	H8	108.988	H6	C4	H9	108.988
H7	C5	H10	108.988	H7	C5	H11	108.988
H8	C4	H9	109.045	H10	C5	H11	109.045

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

using model chemistry: wB97X-D/TZVP

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	0.002
2	Cl	-0.087
3	Cl	-0.087
4	C	-0.354
5	C	-0.354
6	H	0.165
7	H	0.165
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.138

<r²>	188.229
(<r²>)^1/2	13.720

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

using model chemistry: wB97X-D/TZVP

States and conformations

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