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	hartrees
Energy at 0K	-578.117880
Energy at 298.15K	-578.125678
HF Energy	-577.241039
Nuclear repulsion energy	167.453118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3191	3008	12.92	56.06	0.58	0.74
2	A'	3173	2992	26.17	91.12	0.72	0.84
3	A'	3122	2943	3.65	95.77	0.35	0.52
4	A'	3082	2905	15.45	302.83	0.01	0.01
5	A'	1528	1440	7.78	0.69	0.75	0.86
6	A'	1514	1427	10.59	6.60	0.75	0.86
7	A'	1427	1345	6.78	0.24	0.64	0.78
8	A'	1310	1235	28.57	4.40	0.61	0.76
9	A'	1198	1130	13.69	1.62	0.55	0.71
10	A'	1095	1033	13.67	3.94	0.21	0.34
11	A'	929	876	8.32	6.74	0.46	0.63
12	A'	675	636	19.25	13.94	0.15	0.27
13	A'	427	402	1.33	1.39	0.07	0.13
14	A'	343	323	0.93	1.04	0.49	0.66
15	A'	285	269	0.12	0.07	0.57	0.73
16	A"	3189	3006	9.12	33.27	0.75	0.86
17	A"	3168	2986	0.36	11.13	0.75	0.86
18	A"	3079	2902	10.45	2.63	0.75	0.86
19	A"	1507	1420	0.45	5.70	0.75	0.86
20	A"	1501	1415	2.72	3.39	0.75	0.86
21	A"	1414	1333	12.62	0.00	0.75	0.86
22	A"	1369	1291	0.43	1.88	0.75	0.86
23	A"	1174	1106	1.83	2.64	0.75	0.86
24	A"	966	911	0.02	0.80	0.75	0.86
25	A"	945	891	1.17	0.19	0.75	0.86
26	A"	332	313	1.23	1.01	0.75	0.86
27	A"	249	235	0.02	0.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.878	1.003	0.000
C2	0.563	-0.056	0.000
C3	0.563	-0.892	1.258
C4	0.563	-0.892	-1.258
H5	1.411	0.626	0.000
H6	1.457	-1.513	1.283
H7	1.457	-1.513	-1.283
H8	0.548	-0.267	2.146
H9	0.548	-0.267	-2.146
H10	-0.310	-1.542	1.277
H11	-0.310	-1.542	-1.277

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.7880	2.6927	2.6927	2.3200	3.6652	3.6652	2.8729	2.8729	2.9040	2.9040
C2	1.7880		1.5105	1.5105	1.0883	2.1382	2.1382	2.1564	2.1564	2.1453	2.1453
C3	2.6927	1.5105		2.5152	2.1464	1.0893	2.7646	1.0861	3.4604	1.0879	2.7586
C4	2.6927	1.5105	2.5152		2.1464	2.7646	1.0893	3.4604	1.0861	2.7586	1.0879
H5	2.3200	1.0883	2.1464	2.1464		2.4949	2.4949	2.4795	2.4795	3.0485	3.0485
H6	3.6652	2.1382	1.0893	2.7646	2.4949		2.5669	1.7669	3.7601	1.7676	3.1117
H7	3.6652	2.1382	2.7646	1.0893	2.4949	2.5669		3.7601	1.7669	3.1117	1.7676
H8	2.8729	2.1564	1.0861	3.4604	2.4795	1.7669	3.7601		4.2918	1.7648	3.7522
H9	2.8729	2.1564	3.4604	1.0861	2.4795	3.7601	1.7669	4.2918		3.7522	1.7648
H10	2.9040	2.1453	1.0879	2.7586	3.0485	1.7676	3.1117	1.7648	3.7522		2.5549
H11	2.9040	2.1453	2.7586	1.0879	3.0485	3.1117	1.7676	3.7522	1.7648	2.5549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.152	Cl1	C2	C4	109.152
Cl1	C3	H5	55.931	C2	C3	H6	109.592
C2	C3	H8	111.239	C2	C3	H10	110.238
C2	C4	H7	109.592	C2	C4	H9	111.239
C2	C4	H11	110.238	C3	C2	C4	112.728
C3	C2	H5	110.301	C4	C2	H5	110.301
H6	C3	H8	108.625	H6	C3	H10	108.552
H7	C4	H9	108.625	H7	C4	H11	108.552
H8	C3	H10	108.533	H9	C4	H11	108.533

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)

using model chemistry: MP2=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 CH3CHClCH3 (Propane, 2-chloro-)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CHClCH₃ (Propane, 2-chloro-)