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	hartrees
Energy at 0K	-233.255075
Energy at 298.15K
HF Energy	-232.241236
Nuclear repulsion energy	185.336115

Atom	x (Å)	y (Å)	z (Å)
C1	1.342	-0.357	0.000
C2	0.000	0.344	0.000
C3	-1.164	-0.640	0.000
C4	-2.516	0.066	0.000
O5	2.354	0.645	0.000
H6	1.433	-0.994	0.887
H7	1.433	-0.994	-0.887
H8	-0.057	0.992	0.879
H9	-0.057	0.992	-0.879
H10	-1.092	-1.291	0.877
H11	-1.092	-1.291	-0.877
H12	-3.337	-0.652	0.000
H13	-2.623	0.701	0.882
H14	-2.623	0.701	-0.882
H15	3.207	0.207	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5140	2.5223	3.8809	1.4232	1.0958	1.0958	2.1329	2.1329	2.7509	2.7509	4.6885	4.1978	4.1978	1.9474
C2	1.5140		1.5242	2.5309	2.3732	2.1512	2.1512	1.0936	1.0936	2.1527	2.1527	3.4824	2.7905	2.7905	3.2095
C3	2.5223	1.5242		1.5250	3.7453	2.7663	2.7663	2.1595	2.1595	1.0945	1.0945	2.1730	2.1694	2.1694	4.4518
C4	3.8809	2.5309	1.5250		4.9039	4.1829	4.1829	2.7705	2.7705	2.1537	2.1537	1.0910	1.0921	1.0921	5.7239
O5	1.4232	2.3732	3.7453	4.9039		2.0785	2.0785	2.5895	2.5895	4.0484	4.0484	5.8368	5.0552	5.0552	0.9584
H6	1.0958	2.1512	2.7663	4.1829	2.0785		1.7733	2.4827	3.0463	2.5416	3.0935	4.8631	4.3956	4.7381	2.3184
H7	1.0958	2.1512	2.7663	4.1829	2.0785	1.7733		3.0463	2.4827	3.0935	2.5416	4.8631	4.7381	4.3956	2.3184
H8	2.1329	1.0936	2.1595	2.7705	2.5895	2.4827	3.0463		1.7573	2.5072	3.0607	3.7730	2.5830	3.1259	3.4698
H9	2.1329	1.0936	2.1595	2.7705	2.5895	3.0463	2.4827	1.7573		3.0607	2.5072	3.7730	3.1259	2.5830	3.4698
H10	2.7509	2.1527	1.0945	2.1537	4.0484	2.5416	3.0935	2.5072	3.0607		1.7538	2.4936	2.5128	3.0672	4.6355
H11	2.7509	2.1527	1.0945	2.1537	4.0484	3.0935	2.5416	3.0607	2.5072	1.7538		2.4936	3.0672	2.5128	4.6355
H12	4.6885	3.4824	2.1730	1.0910	5.8368	4.8631	4.8631	3.7730	3.7730	2.4936	2.4936		1.7658	1.7658	6.5996
H13	4.1978	2.7905	2.1694	1.0921	5.0552	4.3956	4.7381	2.5830	3.1259	2.5128	3.0672	1.7658		1.7639	5.9169
H14	4.1978	2.7905	2.1694	1.0921	5.0552	4.7381	4.3956	3.1259	2.5830	3.0672	2.5128	1.7658	1.7639		5.9169
H15	1.9474	3.2095	4.4518	5.7239	0.9584	2.3184	2.3184	3.4698	3.4698	4.6355	4.6355	6.5996	5.9169	5.9169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.235	C1	C2	H8	108.690
C1	C2	H9	108.690	C1	O5	H15	108.114
C2	C1	O5	107.754	C2	C1	H6	110.001
C2	C1	H7	110.001	C2	C3	C4	112.200
C2	C3	H10	109.489	C2	C3	H11	109.489
C3	C2	H8	110.073	C3	C2	H9	110.073
C3	C4	H12	111.247	C3	C4	H13	110.895
C3	C4	H14	110.895	C4	C3	H10	109.506
C4	C3	H11	109.506	O5	C1	H6	110.531
O5	C1	H7	110.531	H6	C1	H7	108.029
H8	C2	H9	106.920	H10	C3	H11	106.488
H12	C4	H13	107.967	H12	C4	H14	107.967
H13	C4	H14	107.727

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

using model chemistry: CCSD/aug-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/aug-cc-pVTZ

States and conformations

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