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	hartrees
Energy at 0K	-233.316694
Energy at 298.15K
HF Energy	-232.238525
Nuclear repulsion energy	186.181315

Atom	x (Å)	y (Å)	z (Å)
C1	1.339	-0.348	0.000
C2	0.000	0.340	0.000
C3	-1.154	-0.644	0.000
C4	-2.503	0.052	0.000
O5	2.336	0.658	0.000
H6	1.428	-0.984	0.882
H7	1.428	-0.984	-0.882
H8	-0.059	0.984	0.875
H9	-0.059	0.984	-0.875
H10	-1.079	-1.291	0.873
H11	-1.079	-1.291	-0.873
H12	-3.318	-0.668	0.000
H13	-2.612	0.684	0.878
H14	-2.612	0.684	-0.878
H15	3.185	0.220	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5056	2.5111	3.8633	1.4164	1.0909	1.0909	2.1206	2.1206	2.7387	2.7387	4.6679	4.1776	4.1776	1.9317
C2	1.5056		1.5163	2.5198	2.3577	2.1371	2.1371	1.0882	1.0882	2.1413	2.1413	3.4671	2.7775	2.7775	3.1877
C3	2.5111	1.5163		1.5175	3.7252	2.7496	2.7496	2.1480	2.1480	1.0893	1.0893	2.1634	2.1585	2.1585	4.4250
C4	3.8633	2.5198	1.5175		4.8772	4.1595	4.1595	2.7582	2.7582	2.1428	2.1428	1.0865	1.0876	1.0876	5.6912
O5	1.4164	2.3577	3.7252	4.8772		2.0733	2.0733	2.5709	2.5709	4.0281	4.0281	5.8070	5.0259	5.0259	0.9555
H6	1.0909	2.1371	2.7496	4.1595	2.0733		1.7647	2.4665	3.0283	2.5257	3.0758	4.8368	4.3704	4.7118	2.3061
H7	1.0909	2.1371	2.7496	4.1595	2.0733	1.7647		3.0283	2.4665	3.0758	2.5257	4.8368	4.7118	4.3704	2.3061
H8	2.1206	1.0882	2.1480	2.7582	2.5709	2.4665	3.0283		1.7493	2.4933	3.0447	3.7563	2.5707	3.1115	3.4464
H9	2.1206	1.0882	2.1480	2.7582	2.5709	3.0283	2.4665	1.7493		3.0447	2.4933	3.7563	3.1115	2.5707	3.4464
H10	2.7387	2.1413	1.0893	2.1428	4.0281	2.5257	3.0758	2.4933	3.0447		1.7459	2.4819	2.4996	3.0521	4.6081
H11	2.7387	2.1413	1.0893	2.1428	4.0281	3.0758	2.5257	3.0447	2.4933	1.7459		2.4819	3.0521	2.4996	4.6081
H12	4.6679	3.4671	2.1634	1.0865	5.8070	4.8368	4.8368	3.7563	3.7563	2.4819	2.4819		1.7592	1.7592	6.5634
H13	4.1776	2.7775	2.1585	1.0876	5.0259	4.3704	4.7118	2.5707	3.1115	2.4996	3.0521	1.7592		1.7569	5.8823
H14	4.1776	2.7775	2.1585	1.0876	5.0259	4.7118	4.3704	3.1115	2.5707	3.0521	2.4996	1.7592	1.7569		5.8823
H15	1.9317	3.1877	4.4250	5.6912	0.9555	2.3061	2.3061	3.4464	3.4464	4.6081	4.6081	6.5634	5.8823	5.8823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.397	C1	C2	H8	108.613
C1	C2	H9	108.613	C1	O5	H15	107.465
C2	C1	O5	107.548	C2	C1	H6	109.756
C2	C1	H7	109.756	C2	C3	C4	112.314
C2	C3	H10	109.443	C2	C3	H11	109.443
C3	C2	H8	110.037	C3	C2	H9	110.037
C3	C4	H12	111.280	C3	C4	H13	110.816
C3	C4	H14	110.816	C4	C3	H10	109.471
C4	C3	H11	109.471	O5	C1	H6	110.906
O5	C1	H7	110.906	H6	C1	H7	107.968
H8	C2	H9	106.978	H10	C3	H11	106.531
H12	C4	H13	108.027	H12	C4	H14	108.027
H13	C4	H14	107.738

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

using model chemistry: CCSD=FULL/cc-pVTZ

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: CCSD=FULL/cc-pVTZ

States and conformations

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