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	hartrees
Energy at 0K	-576.943428
Energy at 298.15K	-576.951056
HF Energy	-576.943428
Nuclear repulsion energy	166.587650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	3044	9.86
2	A'	3069	3023	22.47
3	A'	3020	2974	4.14
4	A'	2982	2938	14.77
5	A'	1439	1417	14.96
6	A'	1425	1403	13.89
7	A'	1355	1335	18.47
8	A'	1238	1219	31.80
9	A'	1146	1129	17.52
10	A'	1040	1024	21.17
11	A'	907	893	8.36
12	A'	632	622	27.50
13	A'	416	410	2.31
14	A'	333	328	1.49
15	A'	277	273	0.24
16	A"	3089	3042	7.30
17	A"	3064	3018	0.39
18	A"	2980	2935	10.26
19	A"	1414	1393	0.34
20	A"	1409	1388	2.89
21	A"	1348	1328	32.37
22	A"	1298	1278	0.12
23	A"	1145	1128	2.03
24	A"	919	906	0.00
25	A"	900	887	2.78
26	A"	316	311	1.90
27	A"	243	239	0.04

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.888	1.008	0.000
C2	0.569	-0.064	0.000
C3	0.569	-0.892	1.254
C4	0.569	-0.892	-1.254
H5	1.423	0.635	0.000
H6	1.477	-1.521	1.283
H7	1.477	-1.521	-1.283
H8	0.550	-0.264	2.158
H9	0.550	-0.264	-2.158
H10	-0.312	-1.558	1.275
H11	-0.312	-1.558	-1.275

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8087	2.7032	2.7032	2.3408	3.6926	3.6926	2.8888	2.8888	2.9229	2.9229
C2	1.8087		1.5029	1.5029	1.1042	2.1433	2.1433	2.1674	2.1674	2.1523	2.1523
C3	2.7032	1.5029		2.5079	2.1533	1.1047	2.7670	1.1013	3.4695	1.1037	2.7592
C4	2.7032	1.5029	2.5079		2.1533	2.7670	1.1047	3.4695	1.1013	2.7592	1.1037
H5	2.3408	1.1042	2.1533	2.1533		2.5098	2.5098	2.4956	2.4956	3.0734	3.0734
H6	3.6926	2.1433	1.1047	2.7670	2.5098		2.5662	1.7899	3.7789	1.7888	3.1215
H7	3.6926	2.1433	2.7670	1.1047	2.5098	2.5662		3.7789	1.7899	3.1215	1.7888
H8	2.8888	2.1674	1.1013	3.4695	2.4956	1.7899	3.7789		4.3162	1.7881	3.7687
H9	2.8888	2.1674	3.4695	1.1013	2.4956	3.7789	1.7899	4.3162		3.7687	1.7881
H10	2.9229	2.1523	1.1037	2.7592	3.0734	1.7888	3.1215	1.7881	3.7687		2.5499
H11	2.9229	2.1523	2.7592	1.1037	3.0734	3.1215	1.7888	3.7687	1.7881	2.5499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.079	Cl1	C2	C4	109.079
Cl1	C3	H5	56.270	C2	C3	H6	109.613
C2	C3	H8	111.739	C2	C3	H10	110.380
C2	C4	H7	109.613	C2	C4	H9	111.739
C2	C4	H11	110.380	C3	C2	C4	113.089
C3	C2	H5	110.436	C4	C2	H5	110.436
H6	C3	H8	108.457	H6	C3	H10	108.190
H7	C4	H9	108.457	H7	C4	H11	108.190
H8	C3	H10	108.369	H9	C4	H11	108.369

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	Cl	-0.054
2	C	-0.183
3	C	-0.595
4	C	-0.595
5	H	0.228
6	H	0.190
7	H	0.190
8	H	0.205
9	H	0.205
10	H	0.205
11	H	0.205

	x	y	z	Total
	1.779	-1.457	0.000	2.299
CHELPG
AIM
ESP

	x	y	z
x	7.609	-1.129	0.000
y	-1.129	7.730	0.000
z	0.000	0.000	7.412

<r²>	118.998
(<r²>)^1/2	10.909

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

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

States and conformations

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