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	hartrees
Energy at 0K	-577.840768
Energy at 298.15K	-577.848542
HF Energy	-577.199015
Nuclear repulsion energy	165.162070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	24.42
2	A'	3157	3157	38.70
3	A'	3121	3121	5.99
4	A'	3071	3071	20.05
5	A'	1507	1507	5.87
6	A'	1494	1494	6.44
7	A'	1427	1427	3.83
8	A'	1304	1304	33.63
9	A'	1198	1198	12.89
10	A'	1091	1091	10.58
11	A'	925	925	8.14
12	A'	652	652	23.03
13	A'	426	426	1.64
14	A'	342	342	0.98
15	A'	283	283	0.10
16	A"	3172	3172	12.49
17	A"	3151	3151	1.70
18	A"	3067	3067	14.46
19	A"	1487	1487	0.41
20	A"	1484	1484	1.11
21	A"	1420	1420	8.06
22	A"	1369	1369	1.16
23	A"	1172	1172	1.87
24	A"	965	965	0.01
25	A"	942	942	0.74
26	A"	329	329	1.72
27	A"	252	252	0.03

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.890	1.021	0.000
C2	0.570	-0.064	0.000
C3	0.570	-0.905	1.273
C4	0.570	-0.905	-1.273
H5	1.431	0.624	0.000
H6	1.476	-1.537	1.298
H7	1.476	-1.537	-1.298
H8	0.562	-0.266	2.171
H9	0.562	-0.266	-2.171
H10	-0.317	-1.561	1.302
H11	-0.317	-1.561	-1.302

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8190	2.7315	2.7315	2.3549	3.7184	3.7184	2.9116	2.9116	2.9477	2.9477
C2	1.8190		1.5257	1.5257	1.1023	2.1623	2.1623	2.1802	2.1802	2.1727	2.1727
C3	2.7315	1.5257		2.5464	2.1679	1.1051	2.7987	1.1018	3.5028	1.1034	2.8011
C4	2.7315	1.5257	2.5464		2.1679	2.7987	1.1051	3.5028	1.1018	2.8011	1.1034
H5	2.3549	1.1023	2.1679	2.1679		2.5212	2.5212	2.5020	2.5020	3.0859	3.0859
H6	3.7184	2.1623	1.1051	2.7987	2.5212		2.5965	1.7922	3.8059	1.7930	3.1581
H7	3.7184	2.1623	2.7987	1.1051	2.5212	2.5965		3.8059	1.7922	3.1581	1.7930
H8	2.9116	2.1802	1.1018	3.5028	2.5020	1.7922	3.8059		4.3417	1.7902	3.8088
H9	2.9116	2.1802	3.5028	1.1018	2.5020	3.8059	1.7922	4.3417		3.8088	1.7902
H10	2.9477	2.1727	1.1034	2.8011	3.0859	1.7930	3.1581	1.7902	3.8088		2.6031
H11	2.9477	2.1727	2.8011	1.1034	3.0859	3.1581	1.7930	3.8088	1.7902	2.6031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.190	Cl1	C2	C4	109.190
Cl1	C3	H5	56.041	C2	C3	H6	109.516
C2	C3	H8	111.124	C2	C3	H10	110.432
C2	C4	H7	109.516	C2	C4	H9	111.124
C2	C4	H11	110.432	C3	C2	C4	113.125
C3	C2	H5	110.117	C4	C2	H5	110.117
H6	C3	H8	108.605	H6	C3	H10	108.556
H7	C4	H9	108.605	H7	C4	H11	108.556
H8	C3	H10	108.548	H9	C4	H11	108.548

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

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