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	hartrees
Energy at 0K	-154.978052
Energy at 298.15K
HF Energy	-154.779364
Nuclear repulsion energy	81.845159

Atom	x (Å)	y (Å)	z (Å)
C1	1.175	-0.396	0.000
C2	0.000	0.556	0.000
O3	-1.196	-0.226	0.000
H4	-1.954	0.364	0.000
H5	2.112	0.158	0.000
H6	1.148	-1.033	0.883
H7	1.148	-1.033	-0.883
H8	0.033	1.198	0.884
H9	0.033	1.198	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5122	2.3770	3.2195	1.0894	1.0886	1.0886	2.1515	2.1515
C2	1.5122		1.4291	1.9629	2.1495	2.1493	2.1493	1.0938	1.0938
O3	2.3770	1.4291		0.9605	3.3309	2.6311	2.6311	2.0793	2.0793
H4	3.2195	1.9629	0.9605		4.0712	3.5140	3.5140	2.3292	2.3292
H5	1.0894	2.1495	3.3309	4.0712		1.7688	1.7688	2.4874	2.4874
H6	1.0886	2.1493	2.6311	3.5140	1.7688		1.7656	2.4939	3.0566
H7	1.0886	2.1493	2.6311	3.5140	1.7688	1.7656		3.0566	2.4939
H8	2.1515	1.0938	2.0793	2.3292	2.4874	2.4939	3.0566		1.7690
H9	2.1515	1.0938	2.0793	2.3292	2.4874	3.0566	2.4939	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.800	C1	C2	H8	110.261
C1	C2	H9	110.261	C2	C1	H5	110.370
C2	C1	H6	110.402	C2	C1	H7	110.402
C2	O3	H4	108.871	O3	C2	H8	110.302
O3	C2	H9	110.302	H5	C1	H6	108.611
H5	C1	H7	108.611	H6	C1	H7	108.384
H8	C2	H9	107.924

Number	Element	Mulliken
1	C	-1.120
2	C	0.020
3	O	-0.795
4	H	0.178
5	H	0.233
6	H	0.313
7	H	0.313
8	H	0.429
9	H	0.429

All results from a given calculation for CH₃CH₂OH (Ethanol)

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
	0.160	1.589	0.000	1.597
CHELPG
AIM
ESP

<r²>	54.410
(<r²>)^1/2	7.376

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)