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: CCSD(T)=FULL/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	0.656	0.000
O2	-1.269	-0.292	0.000
C3	0.000	0.321	0.000
C4	1.068	-0.752	0.000
C5	2.469	-0.149	0.000
H6	-3.251	0.112	0.000
H7	-2.264	1.296	0.890
H8	-2.264	1.296	-0.890
H9	0.107	0.965	0.887
H10	0.107	0.965	-0.887
H11	0.925	-1.386	-0.878
H12	0.925	-1.386	0.878
H13	2.631	0.474	0.882
H14	2.631	0.474	-0.882
H15	3.232	-0.928	0.000

Atom - Atom Distances (Å)

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4065	2.3325	3.6584	4.8452	1.0882	1.0968	1.0968	2.5913	2.5913	3.9236	3.9236	5.0210	5.0210	5.7627
O2	1.4065		1.4097	2.3823	3.7413	2.0222	2.0741	2.0741	2.0639	2.0639	2.6043	2.6043	4.0715	4.0715	4.5463
C3	2.3325	1.4097		1.5144	2.5139	3.2575	2.6205	2.6205	1.1008	1.1008	2.1313	2.1313	2.7793	2.7793	3.4655
C4	3.6584	2.3823	1.5144		1.5252	4.4045	4.0111	4.0111	2.1584	2.1584	1.0927	1.0927	2.1734	2.1734	2.1712
C5	4.8452	3.7413	2.5139	1.5252		5.7261	5.0285	5.0285	2.7587	2.7587	2.1647	2.1647	1.0924	1.0924	1.0903
H6	1.0882	2.0222	3.2575	4.4045	5.7261		1.7795	1.7795	3.5760	3.5760	4.5222	4.5222	5.9587	5.9587	6.5659
H7	1.0968	2.0741	2.6205	4.0111	5.0285	1.7795		1.7797	2.3939	2.9810	4.5262	4.1666	4.9638	5.2707	5.9957
H8	1.0968	2.0741	2.6205	4.0111	5.0285	1.7795	1.7797		2.9810	2.3939	4.1666	4.5262	5.2707	4.9638	5.9957
H9	2.5913	2.0639	1.1008	2.1584	2.7587	3.5760	2.3939	2.9810		1.7733	3.0516	2.4894	2.5717	3.1215	3.7604
H10	2.5913	2.0639	1.1008	2.1584	2.7587	3.5760	2.9810	2.3939	1.7733		2.4894	3.0516	3.1215	2.5717	3.7604
H11	3.9236	2.6043	2.1313	1.0927	2.1647	4.5222	4.5262	4.1666	3.0516	2.4894		1.7567	3.0773	2.5238	2.5110
H12	3.9236	2.6043	2.1313	1.0927	2.1647	4.5222	4.1666	4.5262	2.4894	3.0516	1.7567		2.5238	3.0773	2.5110
H13	5.0210	4.0715	2.7793	2.1734	1.0924	5.9587	4.9638	5.2707	2.5717	3.1215	3.0773	2.5238		1.7650	1.7624
H14	5.0210	4.0715	2.7793	2.1734	1.0924	5.9587	5.2707	4.9638	3.1215	2.5717	2.5238	3.0773	1.7650		1.7624
H15	5.7627	4.5463	3.4655	2.1712	1.0903	6.5659	5.9957	5.9957	3.7604	3.7604	2.5110	2.5110	1.7624	1.7624

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	C3	111.838		O2	C1	H6	107.630
O2	C1	H7	111.297		O2	C1	H8	111.297
O2	C3	C4	109.065		O2	C3	H9	109.985
O2	C3	H10	109.985		C3	C4	C5	111.594
C3	C4	H11	108.586		C3	C4	H12	108.586
C4	C3	H9	110.244		C4	C3	H10	110.244
C4	C5	H13	111.184		C4	C5	H14	111.184
C4	C5	H15	111.138		C5	C4	H11	110.470
C5	C4	H12	110.470		H6	C1	H7	109.061
H6	C1	H8	109.061		H7	C1	H8	108.449
H9	C3	H10	107.304		H11	C4	H12	106.995
H13	C5	H14	107.776		H13	C5	H15	107.694
H14	C5	H15	107.694