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	hartrees
Energy at 0K	-575.923155
Energy at 298.15K	-575.930900
HF Energy	-575.923155
Nuclear repulsion energy	164.925717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3034	21.29
2	A'	3140	3013	20.66
3	A'	3119	2992	0.38
4	A'	3062	2938	14.31
5	A'	1566	1502	14.37
6	A'	1552	1489	10.45
7	A'	1467	1407	11.74
8	A'	1314	1261	32.77
9	A'	1215	1165	21.32
10	A'	1116	1070	20.76
11	A'	892	855	10.52
12	A'	612	587	30.79
13	A'	426	409	2.29
14	A'	344	330	2.50
15	A'	279	268	0.15
16	A"	3155	3027	9.08
17	A"	3132	3005	2.79
18	A"	3058	2933	8.15
19	A"	1544	1481	1.13
20	A"	1537	1475	4.63
21	A"	1450	1391	20.05
22	A"	1383	1327	2.17
23	A"	1154	1107	5.26
24	A"	990	950	3.13
25	A"	973	933	0.78
26	A"	328	315	1.58
27	A"	251	241	0.04

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.913	1.010	0.000
C2	0.586	-0.053	0.000
C3	0.586	-0.901	1.270
C4	0.586	-0.901	-1.270
H5	1.425	0.648	0.000
H6	1.496	-1.515	1.296
H7	1.496	-1.515	-1.296
H8	0.562	-0.269	2.163
H9	0.562	-0.269	-2.163
H10	-0.287	-1.562	1.280
H11	-0.287	-1.562	-1.280

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8378	2.7410	2.7410	2.3657	3.7226	3.7226	2.9138	2.9138	2.9402	2.9402
C2	1.8378		1.5273	1.5273	1.0933	2.1551	2.1551	2.1742	2.1742	2.1626	2.1626
C3	2.7410	1.5273		2.5410	2.1717	1.0977	2.7915	1.0941	3.4916	1.0951	2.7759
C4	2.7410	1.5273	2.5410		2.1717	2.7915	1.0977	3.4916	1.0941	2.7759	1.0951
H5	2.3657	1.0933	2.1717	2.1717		2.5226	2.5226	2.5033	2.5033	3.0745	3.0745
H6	3.7226	2.1551	1.0977	2.7915	2.5226		2.5924	1.7825	3.7939	1.7834	3.1334
H7	3.7226	2.1551	2.7915	1.0977	2.5226	2.5924		3.7939	1.7825	3.1334	1.7834
H8	2.9138	2.1742	1.0941	3.4916	2.5033	1.7825	3.7939		4.3267	1.7807	3.7749
H9	2.9138	2.1742	3.4916	1.0941	2.5033	3.7939	1.7825	4.3267		3.7749	1.7807
H10	2.9402	2.1626	1.0951	2.7759	3.0745	1.7834	3.1334	1.7807	3.7749		2.5605
H11	2.9402	2.1626	2.7759	1.0951	3.0745	3.1334	1.7834	3.7749	1.7807	2.5605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	108.733	Cl1	C2	C4	108.733
Cl1	C3	H5	56.142	C2	C3	H6	109.272
C2	C3	H8	110.996	C2	C3	H10	110.015
C2	C4	H7	109.272	C2	C4	H9	110.996
C2	C4	H11	110.015	C3	C2	C4	112.579
C3	C2	H5	110.848	C4	C2	H5	110.848
H6	C3	H8	108.826	H6	C3	H10	108.835
H7	C4	H9	108.826	H7	C4	H11	108.835
H8	C3	H10	108.858	H9	C4	H11	108.858

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

using model chemistry: B3PW91/3-21G*

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	-0.069
2	C	-0.381
3	C	-0.599
4	C	-0.599
5	H	0.269
6	H	0.221
7	H	0.221
8	H	0.236
9	H	0.236
10	H	0.233
11	H	0.233

	x	y	z	Total
	1.862	-1.546	0.000	2.420
CHELPG
AIM
ESP

	x	y	z
x	6.223	-1.228	0.000
y	-1.228	6.073	0.000
z	0.000	0.000	5.584

<r²>	120.686
(<r²>)^1/2	10.986

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

using model chemistry: B3PW91/3-21G*

States and conformations

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