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	hartrees
Energy at 0K	-232.300122
Energy at 298.15K
HF Energy	-232.234774
Nuclear repulsion energy	189.133254

Atom	x (Å)	y (Å)	z (Å)
C1	-2.304	0.672	0.000
O2	-1.274	-0.293	0.000
C3	0.000	0.320	0.000
C4	1.066	-0.757	0.000
C5	2.470	-0.159	0.000
H6	-3.251	0.138	0.000
H7	-2.251	1.309	0.889
H8	-2.251	1.309	-0.889
H9	0.109	0.961	0.885
H10	0.109	0.961	-0.885
H11	0.921	-1.388	-0.878
H12	0.921	-1.388	0.878
H13	2.632	0.463	0.882
H14	2.632	0.463	-0.882
H15	3.229	-0.940	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4111	2.3308	3.6603	4.8459	1.0868	1.0953	1.0953	2.5864	2.5864	3.9261	3.9261	5.0188	5.0188	5.7628
O2	1.4111		1.4137	2.3855	3.7465	2.0237	2.0761	2.0761	2.0660	2.0660	2.6053	2.6053	4.0750	4.0750	4.5489
C3	2.3308	1.4137		1.5151	2.5161	3.2562	2.6141	2.6141	1.0987	1.0987	2.1298	2.1298	2.7796	2.7796	3.4658
C4	3.6603	2.3855	1.5151		1.5261	4.4089	4.0071	4.0071	2.1569	2.1569	1.0909	1.0909	2.1720	2.1720	2.1704
C5	4.8459	3.7465	2.5161	1.5261		5.7290	5.0229	5.0229	2.7596	2.7596	2.1637	2.1637	1.0909	1.0909	1.0891
H6	1.0868	2.0237	3.2562	4.4089	5.7290		1.7782	1.7782	3.5706	3.5706	4.5285	4.5285	5.9578	5.9578	6.5689
H7	1.0953	2.0761	2.6141	4.0071	5.0229	1.7782		1.7781	2.3846	2.9724	4.5227	4.1633	4.9555	5.2623	5.9892
H8	1.0953	2.0761	2.6141	4.0071	5.0229	1.7782	1.7781		2.9724	2.3846	4.1633	4.5227	5.2623	4.9555	5.9892
H9	2.5864	2.0660	1.0987	2.1569	2.7596	3.5706	2.3846	2.9724		1.7707	3.0477	2.4861	2.5723	3.1208	3.7596
H10	2.5864	2.0660	1.0987	2.1569	2.7596	3.5706	2.9724	2.3846	1.7707		2.4861	3.0477	3.1208	2.5723	3.7596
H11	3.9261	2.6053	2.1298	1.0909	2.1637	4.5285	4.5227	4.1633	3.0477	2.4861		1.7554	3.0741	2.5208	2.5092
H12	3.9261	2.6053	2.1298	1.0909	2.1637	4.5285	4.1633	4.5227	2.4861	3.0477	1.7554		2.5208	3.0741	2.5092
H13	5.0188	4.0750	2.7796	2.1720	1.0909	5.9578	4.9555	5.2623	2.5723	3.1208	3.0741	2.5208		1.7634	1.7613
H14	5.0188	4.0750	2.7796	2.1720	1.0909	5.9578	5.2623	4.9555	3.1208	2.5723	2.5208	3.0741	1.7634		1.7613
H15	5.7628	4.5489	3.4658	2.1704	1.0891	6.5689	5.9892	5.9892	3.7596	3.7596	2.5092	2.5092	1.7613	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.202	O2	C1	H6	107.509
O2	C1	H7	111.224	O2	C1	H8	111.224
O2	C3	C4	109.026	O2	C3	H9	110.009
O2	C3	H10	110.009	C3	C4	C5	111.650
C3	C4	H11	108.529	C3	C4	H12	108.529
C4	C3	H9	110.202	C4	C3	H10	110.202
C4	C5	H13	111.094	C4	C5	H14	111.094
C4	C5	H15	111.078	C5	C4	H11	110.432
C5	C4	H12	110.432	H6	C1	H7	109.159
H6	C1	H8	109.159	H7	C1	H8	108.525
H9	C3	H10	107.380	H11	C4	H12	107.130
H13	C5	H14	107.845	H13	C5	H15	107.787
H14	C5	H15	107.787

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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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All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)