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	hartrees
Energy at 0K	-577.861319
Energy at 298.15K	-577.869062
HF Energy	-577.206572
Nuclear repulsion energy	164.899283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3039	24.56
2	A'	3131	3020	40.85
3	A'	3107	2997	0.65
4	A'	3048	2939	21.71
5	A'	1501	1448	6.16
6	A'	1488	1435	6.76
7	A'	1419	1369	4.93
8	A'	1299	1253	32.91
9	A'	1192	1150	12.99
10	A'	1084	1046	11.72
11	A'	917	885	8.80
12	A'	647	624	24.12
13	A'	425	410	1.58
14	A'	341	329	1.11
15	A'	273	263	0.09
16	A"	3146	3035	14.14
17	A"	3123	3012	1.21
18	A"	3044	2936	12.46
19	A"	1480	1428	0.08
20	A"	1476	1424	1.66
21	A"	1410	1360	9.24
22	A"	1360	1312	0.52
23	A"	1166	1125	1.56
24	A"	958	924	0.01
25	A"	936	902	0.67
26	A"	329	318	1.51
27	A"	239	231	0.02

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.897	1.019	0.000
C2	0.575	-0.063	0.000
C3	0.575	-0.904	1.275
C4	0.575	-0.904	-1.275
H5	1.427	0.634	0.000
H6	1.484	-1.531	1.301
H7	1.484	-1.531	-1.301
H8	0.563	-0.265	2.172
H9	0.563	-0.265	-2.172
H10	-0.309	-1.563	1.302
H11	-0.309	-1.563	-1.302

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8263	2.7366	2.7366	2.3553	3.7232	3.7232	2.9150	2.9150	2.9507	2.9507
C2	1.8263		1.5278	1.5278	1.1006	2.1623	2.1623	2.1813	2.1813	2.1740	2.1740
C3	2.7366	1.5278		2.5508	2.1720	1.1047	2.8034	1.1011	3.5061	1.1027	2.8032
C4	2.7366	1.5278	2.5508		2.1720	2.8034	1.1047	3.5061	1.1011	2.8032	1.1027
H5	2.3553	1.1006	2.1720	2.1720		2.5265	2.5265	2.5040	2.5040	3.0877	3.0877
H6	3.7232	2.1623	1.1047	2.8034	2.5265		2.6026	1.7912	3.8097	1.7929	3.1609
H7	3.7232	2.1623	2.8034	1.1047	2.5265	2.6026		3.8097	1.7912	3.1609	1.7929
H8	2.9150	2.1813	1.1011	3.5061	2.5040	1.7912	3.8097		4.3438	1.7898	3.8097
H9	2.9150	2.1813	3.5061	1.1011	2.5040	3.8097	1.7912	4.3438		3.8097	1.7898
H10	2.9507	2.1740	1.1027	2.8032	3.0877	1.7929	3.1609	1.7898	3.8097		2.6038
H11	2.9507	2.1740	2.8032	1.1027	3.0877	3.1609	1.7929	3.8097	1.7898	2.6038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.031	Cl1	C2	C4	109.031
Cl1	C3	H5	55.933	C2	C3	H6	109.398
C2	C3	H8	111.105	C2	C3	H10	110.434
C2	C4	H7	109.398	C2	C4	H9	111.105
C2	C4	H11	110.434	C3	C2	C4	113.190
C3	C2	H5	110.393	C4	C2	H5	110.393
H6	C3	H8	108.596	H6	C3	H10	108.633
H7	C4	H9	108.596	H7	C4	H11	108.633
H8	C3	H10	108.616	H9	C4	H11	108.616

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

using model chemistry: CCD/aug-cc-pVDZ

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-pVDZ

States and conformations

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