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	hartrees
Energy at 0K	-1038.110297
Energy at 298.15K
HF Energy	-1037.739685
Nuclear repulsion energy	295.667428

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	3163	3163	6.98	63.68	0.72	0.84
2	A₁	3066	3066	11.61	281.54	0.00	0.01
3	A₁	1505	1505	5.06	7.79	0.74	0.85
4	A₁	1433	1433	5.02	0.44	0.26	0.41
5	A₁	1189	1189	30.84	3.40	0.43	0.60
6	A₁	931	931	8.95	6.29	0.65	0.79
7	A₁	567	567	13.97	19.91	0.02	0.04
8	A₁	366	366	0.79	2.42	0.24	0.38
9	A₁	257	257	0.99	2.41	0.65	0.79
10	A₂	3138	3138	0.00	12.98	0.75	0.86
11	A₂	1494	1494	0.00	8.67	0.75	0.86
12	A₂	1033	1033	0.00	0.11	0.75	0.86
13	A₂	286	286	0.00	1.21	0.75	0.86
14	A₂	270	270	0.00	0.05	0.75	0.86
15	B₁	3144	3144	17.38	109.88	0.75	0.86
16	B₁	1516	1516	5.97	0.06	0.75	0.86
17	B₁	1144	1144	76.97	3.81	0.75	0.86
18	B₁	663	663	90.27	10.57	0.75	0.86
19	B₁	363	363	3.30	1.39	0.75	0.86
20	B₁	303	303	0.00	0.00	0.75	0.86
21	B₂	3162	3162	3.96	29.15	0.75	0.86
22	B₂	3062	3062	4.01	3.95	0.75	0.86
23	B₂	1491	1491	4.36	0.04	0.75	0.86
24	B₂	1416	1416	14.39	0.24	0.75	0.86
25	B₂	1219	1219	4.76	2.50	0.75	0.86
26	B₂	958	958	0.00	1.07	0.75	0.86
27	B₂	392	392	2.31	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
Cl2	1.459	0.000	-0.717
Cl3	-1.459	0.000	-0.717
C4	0.000	1.267	1.171
C5	0.000	-1.267	1.171
H6	0.000	2.145	0.533
H7	0.000	-2.145	0.533
H8	-0.887	1.287	1.802
H9	0.887	1.287	1.802
H10	0.887	-1.287	1.802
H11	-0.887	-1.287	1.802

	C1	Cl2	Cl3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.8026	1.8026	1.5147	1.5147	2.1539	2.1539	2.1389	2.1389	2.1389	2.1389
Cl2	1.8026		2.9182	2.7019	2.7019	2.8801	2.8801	3.6748	2.8857	2.8857	3.6748
Cl3	1.8026	2.9182		2.7019	2.7019	2.8801	2.8801	2.8857	3.6748	3.6748	2.8857
C4	1.5147	2.7019	2.7019		2.5340	1.0856	3.4715	1.0883	1.0883	2.7759	2.7759
C5	1.5147	2.7019	2.7019	2.5340		3.4715	1.0856	2.7759	2.7759	1.0883	1.0883
H6	2.1539	2.8801	2.8801	1.0856	3.4715		4.2907	1.7700	1.7700	3.7649	3.7649
H7	2.1539	2.8801	2.8801	3.4715	1.0856	4.2907		3.7649	3.7649	1.7700	1.7700
H8	2.1389	3.6748	2.8857	1.0883	2.7759	1.7700	3.7649		1.7740	3.1255	2.5733
H9	2.1389	2.8857	3.6748	1.0883	2.7759	1.7700	3.7649	1.7740		2.5733	3.1255
H10	2.1389	2.8857	3.6748	2.7759	1.0883	3.7649	1.7700	3.1255	2.5733		1.7740
H11	2.1389	3.6748	2.8857	2.7759	1.0883	3.7649	1.7700	2.5733	3.1255	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H6	110.779	C1	C4	H8	109.420
C1	C4	H9	109.420	C1	C5	H7	110.779
C1	C5	H10	109.420	C1	C5	H11	109.420
Cl2	C1	Cl3	108.083	Cl2	C1	C4	108.770
Cl2	C1	C5	108.770	Cl3	C1	C4	108.770
Cl3	C1	C5	108.770	C4	C1	C5	113.543
H6	C4	H8	109.012	H6	C4	H9	109.012
H7	C5	H10	109.012	H7	C5	H11	109.012
H8	C4	H9	109.173	H10	C5	H11	109.173

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

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