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	hartrees
Energy at 0K	-578.087061
Energy at 298.15K	-578.094801
HF Energy	-577.251218
Nuclear repulsion energy	167.443839

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'	3177	3177	13.38	55.23	0.52	0.68
2	A'	3161	3161	26.02	85.80	0.72	0.83
3	A'	3123	3123	2.25	108.93	0.36	0.53
4	A'	3083	3083	16.34	327.77	0.01	0.01
5	A'	1529	1529	9.02	0.24	0.74	0.85
6	A'	1516	1516	8.22	6.64	0.75	0.85
7	A'	1427	1427	6.96	0.26	0.74	0.85
8	A'	1303	1303	29.50	5.12	0.53	0.69
9	A'	1203	1203	14.34	1.92	0.60	0.75
10	A'	1095	1095	11.74	4.22	0.20	0.33
11	A'	930	930	8.31	6.54	0.46	0.63
12	A'	667	667	20.62	15.58	0.15	0.26
13	A'	425	425	1.28	1.36	0.06	0.12
14	A'	342	342	1.01	1.10	0.45	0.62
15	A'	275	275	0.09	0.04	0.58	0.73
16	A"	3174	3174	9.32	32.65	0.75	0.86
17	A"	3155	3155	0.48	10.88	0.75	0.86
18	A"	3080	3080	10.01	3.09	0.75	0.86
19	A"	1507	1507	0.01	8.10	0.75	0.86
20	A"	1502	1502	2.92	0.56	0.75	0.86
21	A"	1415	1415	12.87	0.01	0.75	0.86
22	A"	1372	1372	0.32	1.85	0.75	0.86
23	A"	1175	1175	1.73	2.58	0.75	0.86
24	A"	970	970	0.02	0.73	0.75	0.86
25	A"	947	947	1.07	0.19	0.75	0.86
26	A"	328	328	1.33	1.00	0.75	0.86
27	A"	234	234	0.01	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.884	1.001	0.000
C2	0.567	-0.056	0.000
C3	0.567	-0.890	1.256
C4	0.567	-0.890	-1.256
H5	1.410	0.628	0.000
H6	1.462	-1.510	1.278
H7	1.462	-1.510	-1.278
H8	0.552	-0.262	2.141
H9	0.552	-0.262	-2.141
H10	-0.307	-1.537	1.273
H11	-0.307	-1.537	-1.273

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.7951	2.6942	2.6942	2.3239	3.6662	3.6662	2.8713	2.8713	2.8977	2.8977
C2	1.7951		1.5075	1.5075	1.0858	2.1326	2.1326	2.1514	2.1514	2.1394	2.1394
C3	2.6942	1.5075		2.5118	2.1431	1.0888	2.7581	1.0857	3.4549	1.0872	2.7529
C4	2.6942	1.5075	2.5118		2.1431	2.7581	1.0888	3.4549	1.0857	2.7529	1.0872
H5	2.3239	1.0858	2.1431	2.1431		2.4915	2.4915	2.4726	2.4726	3.0423	3.0423
H6	3.6662	2.1326	1.0888	2.7581	2.4915		2.5566	1.7689	3.7521	1.7688	3.1047
H7	3.6662	2.1326	2.7581	1.0888	2.4915	2.5566		3.7521	1.7689	3.1047	1.7688
H8	2.8713	2.1514	1.0857	3.4549	2.4726	1.7689	3.7521		4.2829	1.7654	3.7448
H9	2.8713	2.1514	3.4549	1.0857	2.4726	3.7521	1.7689	4.2829		3.7448	1.7654
H10	2.8977	2.1394	1.0872	2.7529	3.0423	1.7688	3.1047	1.7654	3.7448		2.5465
H11	2.8977	2.1394	2.7529	1.0872	3.0423	3.1047	1.7688	3.7448	1.7654	2.5465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.015	Cl1	C2	C4	109.015
Cl1	C3	H5	56.038	C2	C3	H6	109.390
C2	C3	H8	111.075	C2	C3	H10	110.028
C2	C4	H7	109.390	C2	C4	H9	111.075
C2	C4	H11	110.028	C3	C2	C4	112.831
C3	C2	H5	110.402	C4	C2	H5	110.402
H6	C3	H8	108.872	H6	C3	H10	108.751
H7	C4	H9	108.872	H7	C4	H11	108.751
H8	C3	H10	108.680	H9	C4	H11	108.680

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

using model chemistry: MP2=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

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