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/aug-cc-pVDZ

States and conformations

Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.330	0.662	0.000
O2	-1.283	-0.306	0.000
C3	0.000	0.324	0.000
C4	1.080	-0.756	0.000
C5	2.492	-0.143	0.000
H6	-3.284	0.110	0.000
H7	-2.279	1.306	0.902
H8	-2.279	1.306	-0.902
H9	0.101	0.974	0.898
H10	0.101	0.974	-0.898
H11	0.939	-1.396	-0.890
H12	0.939	-1.396	0.890
H13	2.653	0.488	0.894
H14	2.653	0.488	-0.894
H15	3.265	-0.930	0.000

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4261	2.3545	3.6933	4.8886	1.1014	1.1098	1.1098	2.6103	2.6103	3.9636	3.9636	5.0659	5.0659	5.8172
O2	1.4261		1.4292	2.4055	3.7782	2.0436	2.0990	2.0990	2.0878	2.0878	2.6294	2.6294	4.1136	4.1136	4.5904
C3	2.3545	1.4292		1.5273	2.5352	3.2905	2.6404	2.6404	1.1130	1.1130	2.1517	2.1517	2.8046	2.8046	3.4976
C4	3.6933	2.4055	1.5273		1.5388	4.4490	4.0435	4.0435	2.1809	2.1809	1.1053	1.1053	2.1952	2.1952	2.1916
C5	4.8886	3.7782	2.5352	1.5388		5.7809	5.0668	5.0668	2.7873	2.7873	2.1850	2.1850	1.1057	1.1057	1.1038
H6	1.1014	2.0436	3.2905	4.4490	5.7809		1.8038	1.8038	3.6064	3.6064	4.5703	4.5703	6.0155	6.0155	6.6307
H7	1.1098	2.0990	2.6404	4.0435	5.0668	1.8038		1.8039	2.4029	3.0023	4.5677	4.2016	4.9995	5.3123	6.0457
H8	1.1098	2.0990	2.6404	4.0435	5.0668	1.8038	1.8039		3.0023	2.4029	4.2016	4.5677	5.3123	4.9995	6.0457
H9	2.6103	2.0878	1.1130	2.1809	2.7873	3.6064	2.4029	3.0023		1.7960	3.0842	2.5130	2.5982	3.1562	3.8004
H10	2.6103	2.0878	1.1130	2.1809	2.7873	3.6064	3.0023	2.4029	1.7960		2.5130	3.0842	3.1562	2.5982	3.8004
H11	3.9636	2.6294	2.1517	1.1053	2.1850	4.5703	4.5677	4.2016	3.0842	2.5130		1.7800	3.1095	2.5468	2.5338
H12	3.9636	2.6294	2.1517	1.1053	2.1850	4.5703	4.2016	4.5677	2.5130	3.0842	1.7800		2.5468	3.1095	2.5338
H13	5.0659	4.1136	2.8046	2.1952	1.1057	6.0155	4.9995	5.3123	2.5982	3.1562	3.1095	2.5468		1.7880	1.7845
H14	5.0659	4.1136	2.8046	2.1952	1.1057	6.0155	5.3123	4.9995	3.1562	2.5982	2.5468	3.1095	1.7880		1.7845
H15	5.8172	4.5904	3.4976	2.1916	1.1038	6.6307	6.0457	6.0457	3.8004	3.8004	2.5338	2.5338	1.7845	1.7845

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.096		O2	C1	H6	107.215
O2	C1	H7	111.120		O2	C1	H8	111.120
O2	C3	C4	108.862		O2	C3	H9	109.799
O2	C3	H10	109.799		C3	C4	C5	111.548
C3	C4	H11	108.577		C3	C4	H12	108.577
C4	C3	H9	110.395		C4	C3	H10	110.395
C4	C5	H13	111.158		C4	C5	H14	111.158
C4	C5	H15	110.989		C5	C4	H11	110.377
C5	C4	H12	110.377		H6	C1	H7	109.319
H6	C1	H8	109.319		H7	C1	H8	108.714
H9	C3	H10	107.580		H11	C4	H12	107.258
H13	C5	H14	107.902		H13	C5	H15	107.738
H14	C5	H15	107.738