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	hartrees
Energy at 0K	-578.023275
Energy at 298.15K	-578.031030
HF Energy	-577.249855
Nuclear repulsion energy	166.233181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3012	26.14
2	A'	3134	2995	37.11
3	A'	3113	2974	0.38
4	A'	3057	2921	20.36
5	A'	1525	1457	6.29
6	A'	1513	1445	7.37
7	A'	1438	1374	5.26
8	A'	1310	1252	30.39
9	A'	1205	1151	13.48
10	A'	1097	1048	11.46
11	A'	919	878	8.94
12	A'	650	621	23.55
13	A'	424	405	1.59
14	A'	338	323	1.05
15	A'	275	263	0.10
16	A"	3147	3007	13.41
17	A"	3125	2986	1.36
18	A"	3053	2917	11.90
19	A"	1505	1438	0.34
20	A"	1501	1435	1.74
21	A"	1426	1363	9.50
22	A"	1380	1319	0.63
23	A"	1170	1118	1.85
24	A"	968	925	0.04
25	A"	949	907	0.83
26	A"	326	311	1.51
27	A"	241	230	0.01

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.890	1.012	0.000
C2	0.570	-0.061	0.000
C3	0.570	-0.899	1.265
C4	0.570	-0.899	-1.265
H5	1.414	0.625	0.000
H6	1.468	-1.520	1.288
H7	1.468	-1.520	-1.288
H8	0.559	-0.268	2.152
H9	0.559	-0.268	-2.152
H10	-0.303	-1.550	1.290
H11	-0.303	-1.550	-1.290

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8121	2.7169	2.7169	2.3362	3.6918	3.6918	2.8929	2.8929	2.9277	2.9277
C2	1.8121		1.5168	1.5168	1.0873	2.1431	2.1431	2.1617	2.1617	2.1549	2.1549
C3	2.7169	1.5168		2.5290	2.1522	1.0920	2.7762	1.0884	3.4739	1.0899	2.7769
C4	2.7169	1.5168	2.5290		2.1522	2.7762	1.0920	3.4739	1.0884	2.7769	1.0899
H5	2.3362	1.0873	2.1522	2.1522		2.5024	2.5024	2.4816	2.4816	3.0566	3.0566
H6	3.6918	2.1431	1.0920	2.7762	2.5024		2.5761	1.7716	3.7715	1.7716	3.1277
H7	3.6918	2.1431	2.7762	1.0920	2.5024	2.5761		3.7715	1.7716	3.1277	1.7716
H8	2.8929	2.1617	1.0884	3.4739	2.4816	1.7716	3.7715		4.3034	1.7693	3.7722
H9	2.8929	2.1617	3.4739	1.0884	2.4816	3.7715	1.7716	4.3034		3.7722	1.7693
H10	2.9277	2.1549	1.0899	2.7769	3.0566	1.7716	3.1277	1.7693	3.7722		2.5792
H11	2.9277	2.1549	2.7769	1.0899	3.0566	3.1277	1.7716	3.7722	1.7693	2.5792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.083	Cl1	C2	C4	109.083
Cl1	C3	H5	55.904	C2	C3	H6	109.393
C2	C3	H8	111.080	C2	C3	H10	110.446
C2	C4	H7	109.393	C2	C4	H9	111.080
C2	C4	H11	110.446	C3	C2	C4	112.959
C3	C2	H5	110.392	C4	C2	H5	110.392
H6	C3	H8	108.678	H6	C3	H10	108.565
H7	C4	H9	108.678	H7	C4	H11	108.565
H8	C3	H10	108.622	H9	C4	H11	108.622

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

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

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