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	hartrees
Energy at 0K	-233.091535
Energy at 298.15K
HF Energy	-232.181199
Nuclear repulsion energy	183.666587

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.363	0.000
C2	0.000	0.345	0.000
C3	-1.177	-0.645	0.000
C4	-2.538	0.071	0.000
O5	2.380	0.649	0.000
H6	1.442	-1.007	0.898
H7	1.442	-1.007	-0.898
H8	-0.056	1.001	0.890
H9	-0.056	1.001	-0.890
H10	-1.105	-1.303	0.888
H11	-1.105	-1.303	-0.888
H12	-3.373	-0.651	0.000
H13	-2.643	0.714	0.893
H14	-2.643	0.714	-0.893
H15	3.238	0.204	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5258	2.5434	3.9133	1.4432	1.1089	1.1089	2.1522	2.1522	2.7753	2.7753	4.7332	4.2321	4.2321	1.9706
C2	1.5258		1.5380	2.5528	2.3992	2.1720	2.1720	1.1065	1.1065	2.1739	2.1739	3.5174	2.8140	2.8140	3.2414
C3	2.5434	1.5380		1.5381	3.7845	2.7925	2.7925	2.1808	2.1808	1.1074	1.1074	2.1967	2.1893	2.1893	4.4958
C4	3.9133	2.5528	1.5381		4.9517	4.2207	4.2207	2.7959	2.7959	2.1749	2.1749	1.1040	1.1051	1.1051	5.7778
O5	1.4432	2.3992	3.7845	4.9517		2.1043	2.1043	2.6170	2.6170	4.0915	4.0915	5.8982	5.1022	5.1022	0.9668
H6	1.1089	2.1720	2.7925	4.2207	2.1043		1.7965	2.5054	3.0780	2.5644	3.1250	4.9119	4.4332	4.7814	2.3449
H7	1.1089	2.1720	2.7925	4.2207	2.1043	1.7965		3.0780	2.5054	3.1250	2.5644	4.9119	4.7814	4.4332	2.3449
H8	2.1522	1.1065	2.1808	2.7959	2.6170	2.5054	3.0780		1.7797	2.5311	3.0930	3.8111	2.6031	3.1550	3.5041
H9	2.1522	1.1065	2.1808	2.7959	2.6170	3.0780	2.5054	1.7797		3.0930	2.5311	3.8111	3.1550	2.6031	3.5041
H10	2.7753	2.1739	1.1074	2.1749	4.0915	2.5644	3.1250	2.5311	3.0930		1.7756	2.5220	2.5363	3.0990	4.6819
H11	2.7753	2.1739	1.1074	2.1749	4.0915	3.1250	2.5644	3.0930	2.5311	1.7756		2.5220	3.0990	2.5363	4.6819
H12	4.7332	3.5174	2.1967	1.1040	5.8982	4.9119	4.9119	3.8111	3.8111	2.5220	2.5220		1.7866	1.7866	6.6667
H13	4.2321	2.8140	2.1893	1.1051	5.1022	4.4332	4.7814	2.6031	3.1550	2.5363	3.0990	1.7866		1.7858	5.9706
H14	4.2321	2.8140	2.1893	1.1051	5.1022	4.7814	4.4332	3.1550	2.6031	3.0990	2.5363	1.7866	1.7858		5.9706
H15	1.9706	3.2414	4.4958	5.7778	0.9668	2.3449	2.3449	3.5041	3.5041	4.6819	4.6819	6.6667	5.9706	5.9706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.228	C1	C2	H8	108.654
C1	C2	H9	108.654	C1	O5	H15	108.067
C2	C1	O5	107.783	C2	C1	H6	110.044
C2	C1	H7	110.044	C2	C3	C4	112.173
C2	C3	H10	109.446	C2	C3	H11	109.446
C3	C2	H8	110.039	C3	C2	H9	110.039
C3	C4	H12	111.434	C3	C4	H13	110.781
C3	C4	H14	110.781	C4	C3	H10	109.515
C4	C3	H11	109.515	O5	C1	H6	110.391
O5	C1	H7	110.391	H6	C1	H7	108.193
H8	C2	H9	107.074	H10	C3	H11	106.588
H12	C4	H13	107.948	H12	C4	H14	107.948
H13	C4	H14	107.806

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: MP4=FULL/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 (1-Butanol)

using model chemistry: MP4=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)