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	hartrees
Energy at 0K	-576.929629
Energy at 298.15K	-576.937264
HF Energy	-576.929629
Nuclear repulsion energy	166.662365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3040	10.14
2	A'	3077	3019	22.23
3	A'	3027	2970	5.31
4	A'	2993	2937	12.53
5	A'	1465	1438	11.40
6	A'	1451	1423	11.89
7	A'	1376	1350	14.68
8	A'	1255	1232	33.31
9	A'	1161	1139	16.56
10	A'	1053	1033	20.96
11	A'	914	897	7.64
12	A'	636	624	26.07
13	A'	415	407	2.27
14	A'	332	326	1.78
15	A'	279	274	0.30
16	A"	3097	3039	7.32
17	A"	3072	3015	0.46
18	A"	2991	2935	7.10
19	A"	1440	1413	0.84
20	A"	1435	1408	2.01
21	A"	1369	1343	27.60
22	A"	1318	1293	0.00
23	A"	1156	1134	1.98
24	A"	930	913	0.03
25	A"	910	893	3.18
26	A"	316	310	2.07
27	A"	247	242	0.05

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.890	1.005	0.000
C2	0.570	-0.061	0.000
C3	0.570	-0.890	1.253
C4	0.570	-0.890	-1.253
H5	1.424	0.638	0.000
H6	1.479	-1.519	1.283
H7	1.479	-1.519	-1.283
H8	0.550	-0.262	2.157
H9	0.550	-0.262	-2.157
H10	-0.310	-1.556	1.272
H11	-0.310	-1.556	-1.272

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8076	2.7008	2.7008	2.3429	3.6911	3.6911	2.8864	2.8864	2.9178	2.9178
C2	1.8076		1.5028	1.5028	1.1041	2.1439	2.1439	2.1668	2.1668	2.1515	2.1515
C3	2.7008	1.5028		2.5064	2.1536	1.1051	2.7663	1.1016	3.4681	1.1038	2.7562
C4	2.7008	1.5028	2.5064		2.1536	2.7663	1.1051	3.4681	1.1016	2.7562	1.1038
H5	2.3429	1.1041	2.1536	2.1536		2.5103	2.5103	2.4958	2.4958	3.0730	3.0730
H6	3.6911	2.1439	1.1051	2.7663	2.5103		2.5660	1.7910	3.7788	1.7895	3.1196
H7	3.6911	2.1439	2.7663	1.1051	2.5103	2.5660		3.7788	1.7910	3.1196	1.7895
H8	2.8864	2.1668	1.1016	3.4681	2.4958	1.7910	3.7788		4.3148	1.7885	3.7655
H9	2.8864	2.1668	3.4681	1.1016	2.4958	3.7788	1.7910	4.3148		3.7655	1.7885
H10	2.9178	2.1515	1.1038	2.7562	3.0730	1.7895	3.1196	1.7885	3.7655		2.5448
H11	2.9178	2.1515	2.7562	1.1038	3.0730	3.1196	1.7895	3.7655	1.7885	2.5448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.996	Cl1	C2	C4	108.996
Cl1	C3	H5	56.368	C2	C3	H6	109.645
C2	C3	H8	111.676	C2	C3	H10	110.321
C2	C4	H7	109.645	C2	C4	H9	111.676
C2	C4	H11	110.321	C3	C2	C4	113.002
C3	C2	H5	110.465	C4	C2	H5	110.465
H6	C3	H8	108.508	H6	C3	H10	108.219
H7	C4	H9	108.508	H7	C4	H11	108.219
H8	C3	H10	108.384	H9	C4	H11	108.384

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

using model chemistry: LSDA/6-31G*

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	-0.074
2	C	-0.252
3	C	-0.518
4	C	-0.518
5	H	0.215
6	H	0.182
7	H	0.182
8	H	0.198
9	H	0.198
10	H	0.193
11	H	0.193

	x	y	z	Total
	1.724	-1.419	0.000	2.233
CHELPG
AIM
ESP

	x	y	z
x	6.584	-1.183	0.000
y	-1.183	6.563	0.000
z	0.000	0.000	6.138

<r²>	118.356
(<r²>)^1/2	10.879

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

using model chemistry: LSDA/6-31G*

States and conformations

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