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	hartrees
Energy at 0K	-577.810173
Energy at 298.15K	-577.817968
HF Energy	-577.181541
Nuclear repulsion energy	165.952523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3027	28.47
2	A'	3184	3010	46.04
3	A'	3152	2980	2.95
4	A'	3101	2932	22.70
5	A'	1548	1464	8.04
6	A'	1538	1454	6.07
7	A'	1474	1393	5.59
8	A'	1347	1274	39.35
9	A'	1226	1159	11.26
10	A'	1120	1059	10.44
11	A'	930	879	9.22
12	A'	658	622	26.21
13	A'	433	409	1.65
14	A'	346	327	0.76
15	A'	279	264	0.06
16	A"	3199	3024	15.23
17	A"	3177	3003	1.59
18	A"	3096	2927	16.64
19	A"	1530	1447	0.28
20	A"	1527	1444	2.27
21	A"	1460	1380	8.71
22	A"	1396	1320	1.14
23	A"	1184	1119	1.52
24	A"	984	931	0.02
25	A"	964	912	0.67
26	A"	332	314	1.49
27	A"	247	234	0.02

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.882	1.023	0.000
C2	0.564	-0.067	0.000
C3	0.564	-0.906	1.269
C4	0.564	-0.906	-1.269
H5	1.422	0.605	0.000
H6	1.459	-1.533	1.288
H7	1.459	-1.533	-1.288
H8	0.562	-0.276	2.158
H9	0.562	-0.276	-2.158
H10	-0.314	-1.554	1.300
H11	-0.314	-1.554	-1.300

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8110	2.7246	2.7246	2.3409	3.6974	3.6974	2.9031	2.9031	2.9418	2.9418
C2	1.8110		1.5211	1.5211	1.0900	2.1463	2.1463	2.1677	2.1677	2.1609	2.1609
C3	2.7246	1.5211		2.5378	2.1518	1.0927	2.7803	1.0895	3.4840	1.0911	2.7908
C4	2.7246	1.5211	2.5378		2.1518	2.7803	1.0927	3.4840	1.0895	2.7908	1.0911
H5	2.3409	1.0900	2.1518	2.1518		2.4961	2.4961	2.4843	2.4843	3.0599	3.0599
H6	3.6974	2.1463	1.0927	2.7803	2.4961		2.5755	1.7722	3.7756	1.7729	3.1368
H7	3.6974	2.1463	2.7803	1.0927	2.4961	2.5755		3.7756	1.7722	3.1368	1.7729
H8	2.9031	2.1677	1.0895	3.4840	2.4843	1.7722	3.7756		4.3153	1.7705	3.7887
H9	2.9031	2.1677	3.4840	1.0895	2.4843	3.7756	1.7722	4.3153		3.7887	1.7705
H10	2.9418	2.1609	1.0911	2.7908	3.0599	1.7729	3.1368	1.7705	3.7887		2.5999
H11	2.9418	2.1609	2.7908	1.0911	3.0599	3.1368	1.7729	3.7887	1.7705	2.5999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.400	Cl1	C2	C4	109.400
Cl1	C3	H5	55.900	C2	C3	H6	109.301
C2	C3	H8	111.194	C2	C3	H10	110.550
C2	C4	H7	109.301	C2	C4	H9	111.194
C2	C4	H11	110.550	C3	C2	C4	113.064
C3	C2	H5	109.898	C4	C2	H5	109.898
H6	C3	H8	108.610	H6	C3	H10	108.551
H7	C4	H9	108.610	H7	C4	H11	108.551
H8	C3	H10	108.573	H9	C4	H11	108.573

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

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

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