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	hartrees
Energy at 0K	-233.759536
Energy at 298.15K
HF Energy	-232.166572
Nuclear repulsion energy	187.046635

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	0.663	0.000
O2	-1.284	-0.306	0.000
C3	0.000	0.325	0.000
C4	1.081	-0.756	0.000
C5	2.494	-0.144	0.000
H6	-3.286	0.111	0.000
H7	-2.281	1.308	0.903
H8	-2.281	1.308	-0.903
H9	0.101	0.975	0.899
H10	0.101	0.975	-0.899
H11	0.939	-1.397	-0.891
H12	0.939	-1.397	0.891
H13	2.657	0.487	0.895
H14	2.657	0.487	-0.895
H15	3.267	-0.933	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4276	2.3567	3.6968	4.8938	1.1023	1.1108	1.1108	2.6125	2.6125	3.9673	3.9673	5.0715	5.0715	5.8228
O2	1.4276		1.4307	2.4078	3.7821	2.0452	2.1010	2.1010	2.0898	2.0898	2.6318	2.6318	4.1181	4.1181	4.5946
C3	2.3567	1.4307		1.5289	2.5382	3.2933	2.6426	2.6426	1.1139	1.1139	2.1539	2.1539	2.8079	2.8079	3.5012
C4	3.6968	2.4078	1.5289		1.5403	4.4528	4.0471	4.0471	2.1831	2.1831	1.1063	1.1063	2.1972	2.1972	2.1934
C5	4.8938	3.7821	2.5382	1.5403		5.7865	5.0721	5.0721	2.7909	2.7909	2.1868	2.1868	1.1067	1.1067	1.1047
H6	1.1023	2.0452	3.2933	4.4528	5.7865		1.8055	1.8055	3.6094	3.6094	4.5742	4.5742	6.0217	6.0217	6.6365
H7	1.1108	2.1010	2.6426	4.0471	5.0721	1.8055		1.8055	2.4047	3.0047	4.5718	4.2054	5.0051	5.3181	6.0515
H8	1.1108	2.1010	2.6426	4.0471	5.0721	1.8055	1.8055		3.0047	2.4047	4.2054	4.5718	5.3181	5.0051	6.0515
H9	2.6125	2.0898	1.1139	2.1831	2.7909	3.6094	2.4047	3.0047		1.7976	3.0872	2.5157	2.6019	3.1602	3.8048
H10	2.6125	2.0898	1.1139	2.1831	2.7909	3.6094	3.0047	2.4047	1.7976		2.5157	3.0872	3.1602	2.6019	3.8048
H11	3.9673	2.6318	2.1539	1.1063	2.1868	4.5742	4.5718	4.2054	3.0872	2.5157		1.7814	3.1122	2.5490	2.5355
H12	3.9673	2.6318	2.1539	1.1063	2.1868	4.5742	4.2054	4.5718	2.5157	3.0872	1.7814		2.5490	3.1122	2.5355
H13	5.0715	4.1181	2.8079	2.1972	1.1067	6.0217	5.0051	5.3181	2.6019	3.1602	3.1122	2.5490		1.7896	1.7862
H14	5.0715	4.1181	2.8079	2.1972	1.1067	6.0217	5.3181	5.0051	3.1602	2.6019	2.5490	3.1122	1.7896		1.7862
H15	5.8228	4.5946	3.5012	2.1934	1.1047	6.6365	6.0515	6.0515	3.8048	3.8048	2.5355	2.5355	1.7862	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.076	O2	C1	H6	107.183
O2	C1	H7	111.111	O2	C1	H8	111.111
O2	C3	C4	108.843	O2	C3	H9	109.796
O2	C3	H10	109.796	C3	C4	C5	111.583
C3	C4	H11	108.586	C3	C4	H12	108.586
C4	C3	H9	110.407	C4	C3	H10	110.407
C4	C5	H13	111.157	C4	C5	H14	111.157
C4	C5	H15	110.973	C5	C4	H11	110.361
C5	C4	H12	110.361	H6	C1	H7	109.338
H6	C1	H8	109.338	H7	C1	H8	108.726
H9	C3	H10	107.581	H11	C4	H12	107.239
H13	C5	H14	107.907	H13	C5	H15	107.745
H14	C5	H15	107.745

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ

States and conformations

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