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	hartrees
Energy at 0K	-577.964704
Energy at 298.15K	-577.972535
HF Energy	-577.189843
Nuclear repulsion energy	166.668629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3015	18.41
2	A'	3183	2997	26.26
3	A'	3151	2967	2.73
4	A'	3102	2920	14.32
5	A'	1552	1461	6.37
6	A'	1539	1449	5.94
7	A'	1460	1375	5.26
8	A'	1329	1251	34.86
9	A'	1220	1149	13.93
10	A'	1111	1046	13.06
11	A'	936	882	8.63
12	A'	669	630	22.79
13	A'	432	407	1.39
14	A'	348	327	1.14
15	A'	285	268	0.12
16	A"	3197	3010	8.45
17	A"	3177	2991	1.69
18	A"	3098	2917	9.43
19	A"	1531	1442	0.37
20	A"	1529	1439	1.65
21	A"	1449	1364	9.01
22	A"	1398	1316	0.73
23	A"	1187	1118	1.81
24	A"	984	927	0.01
25	A"	964	908	1.28
26	A"	333	314	1.40
27	A"	259	244	0.02

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.889	1.005	0.000
C2	0.570	-0.056	0.000
C3	0.570	-0.894	1.262
C4	0.570	-0.894	-1.262
H5	1.413	0.631	0.000
H6	1.470	-1.512	1.285
H7	1.470	-1.512	-1.285
H8	0.557	-0.265	2.150
H9	0.557	-0.265	-2.150
H10	-0.301	-1.549	1.286
H11	-0.301	-1.549	-1.286

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8037	2.7070	2.7070	2.3324	3.6813	3.6813	2.8857	2.8857	2.9192	2.9192
C2	1.8037		1.5149	1.5149	1.0880	2.1406	2.1406	2.1602	2.1602	2.1542	2.1542
C3	2.7070	1.5149		2.5232	2.1520	1.0920	2.7707	1.0886	3.4691	1.0898	2.7704
C4	2.7070	1.5149	2.5232		2.1520	2.7707	1.0920	3.4691	1.0886	2.7704	1.0898
H5	2.3324	1.0880	2.1520	2.1520		2.4997	2.4997	2.4818	2.4818	3.0571	3.0571
H6	3.6813	2.1406	1.0920	2.7707	2.4997		2.5699	1.7710	3.7665	1.7715	3.1219
H7	3.6813	2.1406	2.7707	1.0920	2.4997	2.5699		3.7665	1.7710	3.1219	1.7715
H8	2.8857	2.1602	1.0886	3.4691	2.4818	1.7710	3.7665		4.2999	1.7696	3.7666
H9	2.8857	2.1602	3.4691	1.0886	2.4818	3.7665	1.7710	4.2999		3.7666	1.7696
H10	2.9192	2.1542	1.0898	2.7704	3.0571	1.7715	3.1219	1.7696	3.7666		2.5713
H11	2.9192	2.1542	2.7704	1.0898	3.0571	3.1219	1.7715	3.7666	1.7696	2.5713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.005	Cl1	C2	C4	109.005
Cl1	C3	H5	55.979	C2	C3	H6	109.330
C2	C3	H8	111.082	C2	C3	H10	110.538
C2	C4	H7	109.330	C2	C4	H9	111.082
C2	C4	H11	110.538	C3	C2	C4	112.776
C3	C2	H5	110.461	C4	C2	H5	110.461
H6	C3	H8	108.611	H6	C3	H10	108.575
H7	C4	H9	108.611	H7	C4	H11	108.575
H8	C3	H10	108.646	H9	C4	H11	108.646

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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