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	hartrees
Energy at 0K	-577.921033
Energy at 298.15K	-577.928801
HF Energy	-577.189785
Nuclear repulsion energy	166.000446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3020	18.91
2	A'	3168	3002	28.08
3	A'	3140	2975	2.07
4	A'	3087	2924	14.98
5	A'	1537	1456	5.91
6	A'	1524	1443	6.00
7	A'	1450	1374	4.73
8	A'	1318	1249	35.47
9	A'	1210	1146	13.98
10	A'	1102	1044	12.97
11	A'	922	874	9.07
12	A'	657	622	24.13
13	A'	425	403	1.55
14	A'	340	323	1.17
15	A'	279	264	0.13
16	A"	3183	3016	8.95
17	A"	3162	2996	1.47
18	A"	3083	2921	9.64
19	A"	1516	1436	0.55
20	A"	1512	1433	1.44
21	A"	1437	1362	8.24
22	A"	1385	1312	1.01
23	A"	1173	1112	1.89
24	A"	971	920	0.00
25	A"	952	902	1.18
26	A"	328	311	1.45
27	A"	249	236	0.02

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.890	1.012	0.000
C2	0.570	-0.059	0.000
C3	0.570	-0.899	1.268
C4	0.570	-0.899	-1.268
H5	1.416	0.630	0.000
H6	1.472	-1.520	1.293
H7	1.472	-1.520	-1.293
H8	0.559	-0.267	2.158
H9	0.559	-0.267	-2.158
H10	-0.303	-1.554	1.295
H11	-0.303	-1.554	-1.295

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8115	2.7192	2.7192	2.3376	3.6957	3.6957	2.8968	2.8968	2.9334	2.9334
C2	1.8115		1.5211	1.5211	1.0907	2.1483	2.1483	2.1678	2.1678	2.1620	2.1620
C3	2.7192	1.5211		2.5368	2.1589	1.0944	2.7849	1.0910	3.4840	1.0924	2.7860
C4	2.7192	1.5211	2.5368		2.1589	2.7849	1.0944	3.4840	1.0910	2.7860	1.0924
H5	2.3376	1.0907	2.1589	2.1589		2.5088	2.5088	2.4891	2.4891	3.0661	3.0661
H6	3.6957	2.1483	1.0944	2.7849	2.5088		2.5852	1.7750	3.7825	1.7751	3.1377
H7	3.6957	2.1483	2.7849	1.0944	2.5088	2.5852		3.7825	1.7750	3.1377	1.7751
H8	2.8968	2.1678	1.0910	3.4840	2.4891	1.7750	3.7825		4.3156	1.7731	3.7840
H9	2.8968	2.1678	3.4840	1.0910	2.4891	3.7825	1.7750	4.3156		3.7840	1.7731
H10	2.9334	2.1620	1.0924	2.7860	3.0661	1.7751	3.1377	1.7731	3.7840		2.5893
H11	2.9334	2.1620	2.7860	1.0924	3.0661	3.1377	1.7751	3.7840	1.7731	2.5893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.050	Cl1	C2	C4	109.050
Cl1	C3	H5	55.854	C2	C3	H6	109.359
C2	C3	H8	111.107	C2	C3	H10	110.558
C2	C4	H7	109.359	C2	C4	H9	111.107
C2	C4	H11	110.558	C3	C2	C4	112.990
C3	C2	H5	110.414	C4	C2	H5	110.414
H6	C3	H8	108.622	H6	C3	H10	108.533
H7	C4	H9	108.622	H7	C4	H11	108.533
H8	C3	H10	108.601	H9	C4	H11	108.601

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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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