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	hartrees
Energy at 0K	-578.032890
Energy at 298.15K	-578.040665
HF Energy	-577.251243
Nuclear repulsion energy	166.371659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3159	3023	21.26
2	A'	3140	3005	33.08
3	A'	3117	2983	0.27
4	A'	3060	2929	18.84
5	A'	1532	1466	6.53
6	A'	1518	1453	8.25
7	A'	1445	1383	5.33
8	A'	1319	1262	32.15
9	A'	1211	1159	13.41
10	A'	1105	1057	11.95
11	A'	922	882	8.92
12	A'	659	631	22.92
13	A'	426	408	1.48
14	A'	340	325	1.05
15	A'	274	262	0.09
16	A"	3154	3019	11.61
17	A"	3133	2998	1.02
18	A"	3057	2926	10.96
19	A"	1512	1447	0.23
20	A"	1507	1442	2.21
21	A"	1433	1372	9.98
22	A"	1386	1326	0.55
23	A"	1174	1123	1.76
24	A"	975	933	0.03
25	A"	955	914	0.84
26	A"	328	314	1.42
27	A"	243	233	0.02

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.887	1.012	0.000
C2	0.569	-0.061	0.000
C3	0.569	-0.898	1.265
C4	0.569	-0.898	-1.265
H5	1.413	0.625	0.000
H6	1.465	-1.521	1.290
H7	1.465	-1.521	-1.290
H8	0.557	-0.268	2.153
H9	0.557	-0.268	-2.153
H10	-0.306	-1.548	1.289
H11	-0.306	-1.548	-1.289

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8082	2.7144	2.7144	2.3322	3.6896	3.6896	2.8907	2.8907	2.9245	2.9245
C2	1.8082		1.5173	1.5173	1.0879	2.1449	2.1449	2.1628	2.1628	2.1538	2.1538
C3	2.7144	1.5173		2.5309	2.1527	1.0921	2.7793	1.0886	3.4760	1.0902	2.7774
C4	2.7144	1.5173	2.5309		2.1527	2.7793	1.0921	3.4760	1.0886	2.7774	1.0902
H5	2.3322	1.0879	2.1527	2.1527		2.5044	2.5044	2.4828	2.4828	3.0562	3.0562
H6	3.6896	2.1449	1.0921	2.7793	2.5044		2.5808	1.7720	3.7752	1.7720	3.1295
H7	3.6896	2.1449	2.7793	1.0921	2.5044	2.5808		3.7752	1.7720	3.1295	1.7720
H8	2.8907	2.1628	1.0886	3.4760	2.4828	1.7720	3.7752		4.3057	1.7694	3.7725
H9	2.8907	2.1628	3.4760	1.0886	2.4828	3.7752	1.7720	4.3057		3.7725	1.7694
H10	2.9245	2.1538	1.0902	2.7774	3.0562	1.7720	3.1295	1.7694	3.7725		2.5783
H11	2.9245	2.1538	2.7774	1.0902	3.0562	3.1295	1.7720	3.7725	1.7694	2.5783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.109	Cl1	C2	C4	109.109
Cl1	C3	H5	55.835	C2	C3	H6	109.487
C2	C3	H8	111.116	C2	C3	H10	110.308
C2	C4	H7	109.487	C2	C4	H9	111.116
C2	C4	H11	110.308	C3	C2	C4	113.029
C3	C2	H5	110.357	C4	C2	H5	110.357
H6	C3	H8	108.698	H6	C3	H10	108.578
H7	C4	H9	108.698	H7	C4	H11	108.578
H8	C3	H10	108.598	H9	C4	H11	108.598

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

using model chemistry: CCD/aug-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: CCD/aug-cc-pVTZ

States and conformations

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