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	hartrees
Energy at 0K	-578.021276
Energy at 298.15K	-578.015040
HF Energy	-577.169262
Nuclear repulsion energy	165.798546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3299	51.43
2	A'	3278	3278	27.57
3	A'	3263	3263	16.78
4	A'	3197	3197	29.05
5	A'	1642	1642	5.91
6	A'	1629	1629	4.93
7	A'	1561	1561	4.12
8	A'	1416	1416	50.26
9	A'	1290	1290	16.20
10	A'	1181	1181	15.91
11	A'	953	953	15.47
12	A'	669	669	49.52
13	A'	451	451	2.83
14	A'	361	361	1.92
15	A'	293	293	0.12
16	A"	3287	3287	18.63
17	A"	3261	3261	4.50
18	A"	3190	3190	16.83
19	A"	1621	1621	0.82
20	A"	1618	1618	1.19
21	A"	1550	1550	6.17
22	A"	1483	1483	0.93
23	A"	1232	1232	2.03
24	A"	1029	1029	0.03
25	A"	1019	1019	1.10
26	A"	346	346	2.01
27	A"	263	263	0.04

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.885	1.024	0.000
C2	0.566	-0.070	0.000
C3	0.566	-0.906	1.272
C4	0.566	-0.906	-1.272
H5	1.411	0.608	0.000
H6	1.461	-1.527	1.295
H7	1.461	-1.527	-1.295
H8	0.564	-0.276	2.157
H9	0.564	-0.276	-2.157
H10	-0.304	-1.556	1.309
H11	-0.304	-1.556	-1.309

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8173	2.7294	2.7294	2.3330	3.6998	3.6998	2.9052	2.9052	2.9505	2.9505
C2	1.8173		1.5224	1.5224	1.0829	2.1452	2.1452	2.1665	2.1665	2.1632	2.1632
C3	2.7294	1.5224		2.5442	2.1506	1.0893	2.7886	1.0857	3.4860	1.0869	2.8001
C4	2.7294	1.5224	2.5442		2.1506	2.7886	1.0893	3.4860	1.0857	2.8001	1.0869
H5	2.3330	1.0829	2.1506	2.1506		2.4983	2.4983	2.4802	2.4802	3.0558	3.0558
H6	3.6998	2.1452	1.0893	2.7886	2.4983		2.5902	1.7641	3.7794	1.7651	3.1456
H7	3.6998	2.1452	2.7886	1.0893	2.4983	2.5902		3.7794	1.7641	3.1456	1.7651
H8	2.9052	2.1665	1.0857	3.4860	2.4802	1.7641	3.7794		4.3132	1.7632	3.7945
H9	2.9052	2.1665	3.4860	1.0857	2.4802	3.7794	1.7641	4.3132		3.7945	1.7632
H10	2.9505	2.1632	1.0869	2.8001	3.0558	1.7651	3.1456	1.7632	3.7945		2.6173
H11	2.9505	2.1632	2.8001	1.0869	3.0558	3.1456	1.7651	3.7945	1.7632	2.6173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.303	Cl1	C2	C4	109.303
Cl1	C3	H5	55.605	C2	C3	H6	109.329
C2	C3	H8	111.228	C2	C3	H10	110.893
C2	C4	H7	109.329	C2	C4	H9	111.228
C2	C4	H11	110.893	C3	C2	C4	113.350
C3	C2	H5	110.124	C4	C2	H5	110.124
H6	C3	H8	108.403	H6	C3	H10	108.411
H7	C4	H9	108.403	H7	C4	H11	108.411
H8	C3	H10	108.499	H9	C4	H11	108.499

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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