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	hartrees
Energy at 0K	-233.238488
Energy at 298.15K
HF Energy	-232.238158
Nuclear repulsion energy	185.430381

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	-0.350	0.000
C2	0.000	0.342	0.000
C3	-1.160	-0.646	0.000
C4	-2.515	0.052	0.000
O5	2.347	0.659	0.000
H6	1.436	-0.988	0.885
H7	1.436	-0.988	-0.885
H8	-0.060	0.991	0.878
H9	-0.060	0.991	-0.878
H10	-1.084	-1.297	0.876
H11	-1.084	-1.297	-0.876
H12	-3.333	-0.669	0.000
H13	-2.627	0.687	0.881
H14	-2.627	0.687	-0.881
H15	3.198	0.220	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5133	2.5232	3.8819	1.4213	1.0955	1.0955	2.1314	2.1314	2.7516	2.7516	4.6897	4.1990	4.1990	1.9374
C2	1.5133		1.5238	2.5318	2.3686	2.1485	2.1485	1.0929	1.0929	2.1518	2.1518	3.4829	2.7918	2.7918	3.2002
C3	2.5232	1.5238		1.5247	3.7421	2.7638	2.7638	2.1585	2.1585	1.0939	1.0939	2.1732	2.1690	2.1690	4.4428
C4	3.8819	2.5318	1.5247		4.9002	4.1806	4.1806	2.7711	2.7711	2.1528	2.1528	1.0905	1.0915	1.0915	5.7154
O5	1.4213	2.3686	3.7421	4.9002		2.0805	2.0805	2.5836	2.5836	4.0460	4.0460	5.8334	5.0515	5.0515	0.9574
H6	1.0955	2.1485	2.7638	4.1806	2.0805		1.7710	2.4806	3.0434	2.5391	3.0903	4.8607	4.3942	4.7361	2.3125
H7	1.0955	2.1485	2.7638	4.1806	2.0805	1.7710		3.0434	2.4806	3.0903	2.5391	4.8607	4.7361	4.3942	2.3125
H8	2.1314	1.0929	2.1585	2.7711	2.5836	2.4806	3.0434		1.7554	2.5065	3.0591	3.7732	2.5846	3.1264	3.4609
H9	2.1314	1.0929	2.1585	2.7711	2.5836	3.0434	2.4806	1.7554		3.0591	2.5065	3.7732	3.1264	2.5846	3.4609
H10	2.7516	2.1518	1.0939	2.1528	4.0460	2.5391	3.0903	2.5065	3.0591		1.7520	2.4934	2.5126	3.0661	4.6265
H11	2.7516	2.1518	1.0939	2.1528	4.0460	3.0903	2.5391	3.0591	2.5065	1.7520		2.4934	3.0661	2.5126	4.6265
H12	4.6897	3.4829	2.1732	1.0905	5.8334	4.8607	4.8607	3.7732	3.7732	2.4934	2.4934		1.7645	1.7645	6.5909
H13	4.1990	2.7918	2.1690	1.0915	5.0515	4.3942	4.7361	2.5846	3.1264	2.5126	3.0661	1.7645		1.7625	5.9092
H14	4.1990	2.7918	2.1690	1.0915	5.0515	4.7361	4.3942	3.1264	2.5846	3.0661	2.5126	1.7645	1.7625		5.9092
H15	1.9374	3.2002	4.4428	5.7154	0.9574	2.3125	2.3125	3.4609	3.4609	4.6265	4.6265	6.5909	5.9092	5.9092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.361	C1	C2	H8	108.659
C1	C2	H9	108.659	C1	O5	H15	107.468
C2	C1	O5	107.594	C2	C1	H6	109.847
C2	C1	H7	109.847	C2	C3	C4	112.298
C2	C3	H10	109.478	C2	C3	H11	109.478
C3	C2	H8	110.066	C3	C2	H9	110.066
C3	C4	H12	111.318	C3	C4	H13	110.916
C3	C4	H14	110.916	C4	C3	H10	109.498
C4	C3	H11	109.498	O5	C1	H6	110.851
O5	C1	H7	110.851	H6	C1	H7	107.855
H8	C2	H9	106.861	H10	C3	H11	106.416
H12	C4	H13	107.932	H12	C4	H14	107.932
H13	C4	H14	107.676

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

using model chemistry: QCISD/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: QCISD/cc-pVTZ

States and conformations

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