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	hartrees
Energy at 0K	-577.879969
Energy at 298.15K	-577.887697
HF Energy	-577.206674
Nuclear repulsion energy	164.933886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3150	25.27
2	A'	3129	3129	41.88
3	A'	3107	3107	0.42
4	A'	3047	3047	23.12
5	A'	1501	1501	6.36
6	A'	1487	1487	6.53
7	A'	1419	1419	4.95
8	A'	1291	1291	32.69
9	A'	1191	1191	13.27
10	A'	1081	1081	11.17
11	A'	915	915	8.91
12	A'	636	636	25.83
13	A'	424	424	1.73
14	A'	340	340	1.19
15	A'	273	273	0.09
16	A"	3145	3145	14.87
17	A"	3120	3120	1.20
18	A"	3042	3042	12.72
19	A"	1480	1480	0.03
20	A"	1476	1476	1.68
21	A"	1411	1411	9.10
22	A"	1359	1359	0.56
23	A"	1166	1166	1.46
24	A"	957	957	0.02
25	A"	935	935	0.66
26	A"	328	328	1.52
27	A"	238	238	0.02

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.902	1.014	0.000
C2	0.578	-0.062	0.000
C3	0.578	-0.901	1.275
C4	0.578	-0.901	-1.275
H5	1.425	0.641	0.000
H6	1.487	-1.527	1.302
H7	1.487	-1.527	-1.302
H8	0.565	-0.262	2.170
H9	0.565	-0.262	-2.170
H10	-0.304	-1.561	1.299
H11	-0.304	-1.561	-1.299

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8296	2.7355	2.7355	2.3560	3.7229	3.7229	2.9133	2.9133	2.9454	2.9454
C2	1.8296		1.5262	1.5262	1.0998	2.1608	2.1608	2.1794	2.1794	2.1713	2.1713
C3	2.7355	1.5262		2.5492	2.1721	1.1041	2.8031	1.1003	3.5035	1.1020	2.7999
C4	2.7355	1.5262	2.5492		2.1721	2.8031	1.1041	3.5035	1.1003	2.7999	1.1020
H5	2.3560	1.0998	2.1721	2.1721		2.5294	2.5294	2.5027	2.5027	3.0860	3.0860
H6	3.7229	2.1608	1.1041	2.8031	2.5294		2.6041	1.7904	3.8089	1.7920	3.1590
H7	3.7229	2.1608	2.8031	1.1041	2.5294	2.6041		3.8089	1.7904	3.1590	1.7920
H8	2.9133	2.1794	1.1003	3.5035	2.5027	1.7904	3.8089		4.3402	1.7888	3.8052
H9	2.9133	2.1794	3.5035	1.1003	2.5027	3.8089	1.7904	4.3402		3.8052	1.7888
H10	2.9454	2.1713	1.1020	2.7999	3.0860	1.7920	3.1590	1.7888	3.8052		2.5989
H11	2.9454	2.1713	2.7999	1.1020	3.0860	3.1590	1.7920	3.8052	1.7888	2.5989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.872	Cl1	C2	C4	108.872
Cl1	C3	H5	55.969	C2	C3	H6	109.424
C2	C3	H8	111.108	C2	C3	H10	110.365
C2	C4	H7	109.424	C2	C4	H9	111.108
C2	C4	H11	110.365	C3	C2	C4	113.263
C3	C2	H5	110.564	C4	C2	H5	110.564
H6	C3	H8	108.622	H6	C3	H10	108.641
H7	C4	H9	108.622	H7	C4	H11	108.641
H8	C3	H10	108.624	H9	C4	H11	108.624

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

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

States and conformations

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