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	hartrees
Energy at 0K	-307.039374
Energy at 298.15K
HF Energy	-305.916043
Nuclear repulsion energy	239.458907

Atom	x (Å)	y (Å)	z (Å)
C1	1.185	-0.147	0.076
C2	-0.234	-0.400	0.520
C3	-1.255	0.236	-0.435
C4	-2.691	-0.045	0.007
O5	1.484	1.170	0.118
O6	1.973	-0.977	-0.288
H7	-0.372	-1.480	0.576
H8	-0.360	0.020	1.523
H9	-1.094	-0.157	-1.444
H10	-1.078	1.313	-0.481
H11	-3.409	0.409	-0.679
H12	-2.889	-1.119	0.039
H13	-2.878	0.359	1.006
H14	2.393	1.242	-0.195

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5077	2.5216	3.8776	1.3510	1.2016	2.1096	2.1232	2.7392	2.7498	4.6887	4.1888	4.1988	1.8605
C2	1.5077		1.5359	2.5351	2.3610	2.4201	1.0908	1.0943	2.1583	2.1563	3.4894	2.7933	2.7940	3.1787
C3	2.5216	1.5359		1.5288	2.9456	3.4513	2.1788	2.1633	1.0948	1.0928	2.1752	2.1758	2.1745	3.7913
C4	3.8776	2.5351	1.5288		4.3490	4.7654	2.7861	2.7807	2.1613	2.1646	1.0921	1.0933	1.0934	5.2479
O5	1.3510	2.3610	2.9456	4.3490		2.2396	3.2673	2.5874	3.2931	2.6344	5.0153	4.9367	4.5246	0.9644
O6	1.2016	2.4201	3.4513	4.7654	2.2396		2.5491	3.1176	3.3785	3.8198	5.5717	4.8756	5.1959	2.2604
H7	2.1096	1.0908	2.1788	2.7861	3.2673	2.5491		1.7741	2.5209	3.0693	3.7909	2.5995	3.1388	3.9556
H8	2.1232	1.0943	2.1633	2.7807	2.5874	3.1176	1.7741		3.0616	2.4908	3.7807	3.1459	2.5928	3.4673
H9	2.7392	2.1583	1.0948	2.1613	3.2931	3.3785	2.5209	3.0616		1.7573	2.5038	2.5203	3.0750	3.9590
H10	2.7498	2.1563	1.0928	2.1646	2.6344	3.8198	3.0693	2.4908	1.7573		2.5085	3.0775	2.5230	3.4831
H11	4.6887	3.4894	2.1752	1.0921	5.0153	5.5717	3.7909	3.7807	2.5038	2.5085		1.7669	1.7669	5.8815
H12	4.1888	2.7933	2.1758	1.0933	4.9367	4.8756	2.5995	3.1459	2.5203	3.0775	1.7669		1.7668	5.7907
H13	4.1988	2.7940	2.1745	1.0934	4.5246	5.1959	3.1388	2.5928	3.0750	2.5230	1.7669	1.7668		5.4778
H14	1.8605	3.1787	3.7913	5.2479	0.9644	2.2604	3.9556	3.4673	3.9590	3.4831	5.8815	5.7907	5.4778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.889	C1	C2	H7	107.472
C1	C2	H8	108.328	C1	O5	H14	105.719
C2	C1	O5	111.239	C2	C1	O6	126.207
C2	C3	C4	111.623	C2	C3	H9	109.100
C2	C3	H10	109.066	C3	C2	H7	110.956
C3	C2	H8	109.526	C3	C4	H11	111.088
C3	C4	H12	111.065	C3	C4	H13	110.952
C4	C3	H9	109.823	C4	C3	H10	110.209
O5	C1	O6	122.550	H7	C2	H8	108.567
H9	C3	H10	106.895	H11	C4	H12	107.901
H11	C4	H13	107.892	H12	C4	H13	107.796

All results from a given calculation for C₄H₈O₂ (Butanoic acid)

using model chemistry: CCSD/6-31G(2df,p)

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 C4H8O2 (Butanoic acid)

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈O₂ (Butanoic acid)