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	hartrees
Energy at 0K	-233.764209
Energy at 298.15K
HF Energy	-232.223128
Nuclear repulsion energy	188.780114

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	0.662	0.000
O2	-1.273	-0.292	0.000
C3	0.000	0.323	0.000
C4	1.069	-0.755	0.000
C5	2.476	-0.154	0.000
H6	-3.257	0.119	0.000
H7	-2.265	1.302	0.892
H8	-2.265	1.302	-0.892
H9	0.107	0.967	0.888
H10	0.107	0.967	-0.888
H11	0.925	-1.390	-0.880
H12	0.925	-1.390	0.880
H13	2.639	0.469	0.884
H14	2.639	0.469	-0.884
H15	3.237	-0.937	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4106	2.3373	3.6669	4.8574	1.0898	1.0984	1.0984	2.5953	2.5953	3.9328	3.9328	5.0331	5.0331	5.7757
O2	1.4106		1.4139	2.3880	3.7516	2.0257	2.0782	2.0782	2.0684	2.0684	2.6102	2.6102	4.0821	4.0821	4.5566
C3	2.3373	1.4139		1.5187	2.5213	3.2634	2.6239	2.6239	1.1024	1.1024	2.1363	2.1363	2.7865	2.7865	3.4738
C4	3.6669	2.3880	1.5187		1.5296	4.4137	4.0184	4.0184	2.1638	2.1638	1.0943	1.0943	2.1781	2.1781	2.1757
C5	4.8574	3.7516	2.5213	1.5296		5.7393	5.0391	5.0391	2.7672	2.7672	2.1692	2.1692	1.0940	1.0940	1.0920
H6	1.0898	2.0257	3.2634	4.4137	5.7393		1.7830	1.7830	3.5812	3.5812	4.5321	4.5321	5.9718	5.9718	6.5796
H7	1.0984	2.0782	2.6239	4.0184	5.0391	1.7830		1.7831	2.3957	2.9845	4.5346	4.1743	4.9740	5.2814	6.0072
H8	1.0984	2.0782	2.6239	4.0184	5.0391	1.7830	1.7831		2.9845	2.3957	4.1743	4.5346	5.2814	4.9740	6.0072
H9	2.5953	2.0684	1.1024	2.1638	2.7672	3.5812	2.3957	2.9845		1.7765	3.0578	2.4948	2.5801	3.1301	3.7700
H10	2.5953	2.0684	1.1024	2.1638	2.7672	3.5812	2.9845	2.3957	1.7765		2.4948	3.0578	3.1301	2.5801	3.7700
H11	3.9328	2.6102	2.1363	1.0943	2.1692	4.5321	4.5346	4.1743	3.0578	2.4948		1.7600	3.0828	2.5283	2.5153
H12	3.9328	2.6102	2.1363	1.0943	2.1692	4.5321	4.1743	4.5346	2.4948	3.0578	1.7600		2.5283	3.0828	2.5153
H13	5.0331	4.0821	2.7865	2.1781	1.0940	5.9718	4.9740	5.2814	2.5801	3.1301	3.0828	2.5283		1.7680	1.7655
H14	5.0331	4.0821	2.7865	2.1781	1.0940	5.9718	5.2814	4.9740	3.1301	2.5801	2.5283	3.0828	1.7680		1.7655
H15	5.7757	4.5566	3.4738	2.1757	1.0920	6.5796	6.0072	6.0072	3.7700	3.7700	2.5153	2.5153	1.7655	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.682	O2	C1	H6	107.529
O2	C1	H7	111.238	O2	C1	H8	111.238
O2	C3	C4	108.989	O2	C3	H9	109.957
O2	C3	H10	109.957	C3	C4	C5	111.611
C3	C4	H11	108.592	C3	C4	H12	108.592
C4	C3	H9	110.278	C4	C3	H10	110.278
C4	C5	H13	111.155	C4	C5	H14	111.155
C4	C5	H15	111.080	C5	C4	H11	110.428
C5	C4	H12	110.428	H6	C1	H7	109.140
H6	C1	H8	109.140	H7	C1	H8	108.515
H9	C3	H10	107.370	H11	C4	H12	107.053
H13	C5	H14	107.814	H13	C5	H15	107.737
H14	C5	H15	107.737

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

using model chemistry: QCISD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)

States and conformations

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