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	hartrees
Energy at 0K	-578.564487
Energy at 298.15K
HF Energy	-578.323855
Nuclear repulsion energy	165.886747

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.894	1.017	0.000
C2	0.573	-0.069	0.000
C3	0.573	-0.901	1.267
C4	0.573	-0.901	-1.267
H5	1.411	0.623	0.000
H6	1.472	-1.518	1.295
H7	1.472	-1.518	-1.295
H8	0.559	-0.270	2.152
H9	0.559	-0.270	-2.152
H10	-0.296	-1.556	1.295
H11	-0.296	-1.556	-1.295

	Cl1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11
Cl1		1.8250	2.7265	2.7265	2.3376	3.7012	3.7012	2.8980	2.8980	2.9417	2.9417
C2	1.8250		1.5155	1.5155	1.0869	2.1408	2.1408	2.1617	2.1617	2.1545	2.1545
C3	2.7265	1.5155		2.5342	2.1516	1.0911	2.7843	1.0873	3.4772	1.0889	2.7834
C4	2.7265	1.5155	2.5342		2.1516	2.7843	1.0911	3.4772	1.0873	2.7834	1.0889
H5	2.3376	1.0869	2.1516	2.1516		2.5026	2.5026	2.4808	2.4808	3.0559	3.0559
H6	3.7012	2.1408	1.0911	2.7843	2.5026		2.5892	1.7685	3.7780	1.7691	3.1359
H7	3.7012	2.1408	2.7843	1.0911	2.5026	2.5892		3.7780	1.7685	3.1359	1.7691
H8	2.8980	2.1617	1.0873	3.4772	2.4808	1.7685	3.7780		4.3047	1.7670	3.7774
H9	2.8980	2.1617	3.4772	1.0873	2.4808	3.7780	1.7685	4.3047		3.7774	1.7670
H10	2.9417	2.1545	1.0889	2.7834	3.0559	1.7691	3.1359	1.7670	3.7774		2.5894
H11	2.9417	2.1545	2.7834	1.0889	3.0559	3.1359	1.7691	3.7774	1.7670	2.5894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Cl1	C2	C3	109.061	Cl1	C2	C4	109.061
Cl1	C3	H5	55.777	C2	C3	H6	109.348
C2	C3	H8	111.241	C2	C3	H10	110.570
C2	C4	H7	109.348	C2	C4	H9	111.241
C2	C4	H11	110.570	C3	C2	C4	113.459
C3	C2	H5	110.457	C4	C2	H5	110.457
H6	C3	H8	108.551	H6	C3	H10	108.488
H7	C4	H9	108.551	H7	C4	H11	108.488
H8	C3	H10	108.577	H9	C4	H11	108.577

Number	Element	Mulliken
1	Cl	-0.836
2	C	0.703
3	C	-1.229
4	C	-1.229
5	H	0.496
6	H	0.339
7	H	0.339
8	H	0.334
9	H	0.334
10	H	0.375
11	H	0.375

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

using model chemistry: B2PLYP/daug-cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	1.762	-1.451	0.000	2.283
CHELPG
AIM
ESP

	x	y	z
x	8.013	-1.102	0.000
y	-1.102	8.230	0.000
z	0.000	0.000	8.018

<r²>	120.145
(<r²>)^1/2	10.961

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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