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	hartrees
Energy at 0K	-232.904967
Energy at 298.15K
HF Energy	-232.154115
Nuclear repulsion energy	187.863013

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.686	0.000
O2	-1.278	-0.280	0.000
C3	0.000	0.332	0.000
C4	1.061	-0.764	0.000
C5	2.484	-0.191	0.000
H6	-3.270	0.145	0.000
H7	-2.264	1.338	0.900
H8	-2.264	1.338	-0.900
H9	0.121	0.985	0.896
H10	0.121	0.985	-0.896
H11	0.901	-1.403	-0.889
H12	0.901	-1.403	0.889
H13	2.663	0.436	0.894
H14	2.663	0.436	-0.894
H15	3.239	-0.998	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4130	2.3365	3.6689	4.8735	1.1028	1.1120	1.1120	2.6072	2.6072	3.9327	3.9327	5.0580	5.0580	5.7983
O2	1.4130		1.4167	2.3884	3.7633	2.0372	2.0973	2.0973	2.0874	2.0874	2.6082	2.6082	4.1036	4.1036	4.5734
C3	2.3365	1.4167		1.5250	2.5388	3.2758	2.6358	2.6358	1.1152	1.1152	2.1480	2.1480	2.8106	2.8106	3.5012
C4	3.6689	2.3884	1.5250		1.5342	4.4256	4.0350	4.0350	2.1780	2.1780	1.1066	1.1066	2.1919	2.1919	2.1904
C5	4.8735	3.7633	2.5388	1.5342		5.7646	5.0691	5.0691	2.7881	2.7881	2.1828	2.1828	1.1067	1.1067	1.1046
H6	1.1028	2.0372	3.2758	4.4256	5.7646		1.8015	1.8015	3.6065	3.6065	4.5378	4.5378	6.0071	6.0071	6.6088
H7	1.1120	2.0973	2.6358	4.0350	5.0691	1.8015		1.7993	2.4107	3.0060	4.5535	4.1876	5.0085	5.3199	6.0455
H8	1.1120	2.0973	2.6358	4.0350	5.0691	1.8015	1.7993		3.0060	2.4107	4.1876	4.5535	5.3199	5.0085	6.0455
H9	2.6072	2.0874	1.1152	2.1780	2.7881	3.6065	2.4107	3.0060		1.7923	3.0820	2.5125	2.6005	3.1570	3.8024
H10	2.6072	2.0874	1.1152	2.1780	2.7881	3.6065	3.0060	2.4107	1.7923		2.5125	3.0820	3.1570	2.6005	3.8024
H11	3.9327	2.6082	2.1480	1.1066	2.1828	4.5378	4.5535	4.1876	3.0820	2.5125		1.7775	3.1087	2.5468	2.5331
H12	3.9327	2.6082	2.1480	1.1066	2.1828	4.5378	4.1876	4.5535	2.5125	3.0820	1.7775		2.5468	3.1087	2.5331
H13	5.0580	4.1036	2.8106	2.1919	1.1067	6.0071	5.0085	5.3199	2.6005	3.1570	3.1087	2.5468		1.7877	1.7857
H14	5.0580	4.1036	2.8106	2.1919	1.1067	6.0071	5.3199	5.0085	3.1570	2.6005	2.5468	3.1087	1.7877		1.7857
H15	5.7983	4.5734	3.5012	2.1904	1.1046	6.6088	6.0455	6.0455	3.8024	3.8024	2.5331	2.5331	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.320	O2	C1	H6	107.509
O2	C1	H7	111.767	O2	C1	H8	111.767
O2	C3	C4	108.509	O2	C3	H9	110.497
O2	C3	H10	110.497	C3	C4	C5	112.179
C3	C4	H11	108.368	C3	C4	H12	108.368
C4	C3	H9	110.198	C4	C3	H10	110.198
C4	C5	H13	111.164	C4	C5	H14	111.164
C4	C5	H15	111.170	C5	C4	H11	110.447
C5	C4	H12	110.447	H6	C1	H7	108.863
H6	C1	H8	108.863	H7	C1	H8	108.004
H9	C3	H10	106.945	H11	C4	H12	106.853
H13	C5	H14	107.744	H13	C5	H15	107.715
H14	C5	H15	107.715

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

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/cc-pVDZ

States and conformations

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