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	hartrees
Energy at 0K	-233.349519
Energy at 298.15K
HF Energy	-232.241526
Nuclear repulsion energy	186.018850

Atom	x (Å)	y (Å)	z (Å)
C1	1.335	-0.356	0.000
C2	0.000	0.341	0.000
C3	-1.159	-0.637	0.000
C4	-2.503	0.068	0.000
O5	2.344	0.641	0.000
H6	1.423	-0.991	0.886
H7	1.423	-0.991	-0.886
H8	-0.056	0.987	0.878
H9	-0.056	0.987	-0.878
H10	-1.087	-1.285	0.876
H11	-1.087	-1.285	-0.876
H12	-3.323	-0.649	0.000
H13	-2.608	0.701	0.880
H14	-2.608	0.701	-0.880
H15	3.194	0.202	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5060	2.5090	3.8611	1.4186	1.0930	1.0930	2.1237	2.1237	2.7372	2.7372	4.6667	4.1759	4.1759	1.9412
C2	1.5060		1.5163	2.5181	2.3627	2.1411	2.1411	1.0911	1.0911	2.1433	2.1433	3.4674	2.7760	2.7760	3.1966
C3	2.5090	1.5163		1.5179	3.7280	2.7524	2.7524	2.1502	2.1502	1.0920	1.0920	2.1644	2.1600	2.1600	4.4325
C4	3.8611	2.5181	1.5179		4.8806	4.1618	4.1618	2.7575	2.7575	2.1455	2.1455	1.0887	1.0897	1.0897	5.6984
O5	1.4186	2.3627	3.7280	4.8806		2.0720	2.0720	2.5786	2.5786	4.0304	4.0304	5.8115	5.0297	5.0297	0.9563
H6	1.0930	2.1411	2.7524	4.1618	2.0720		1.7714	2.4700	3.0348	2.5272	3.0804	4.8402	4.3718	4.7151	2.3114
H7	1.0930	2.1411	2.7524	4.1618	2.0720	1.7714		3.0348	2.4700	3.0804	2.5272	4.8402	4.7151	4.3718	2.3114
H8	2.1237	1.0911	2.1502	2.7575	2.5786	2.4700	3.0348		1.7552	2.4953	3.0496	3.7575	2.5679	3.1120	3.4564
H9	2.1237	1.0911	2.1502	2.7575	2.5786	3.0348	2.4700	1.7552		3.0496	2.4953	3.7575	3.1120	2.5679	3.4564
H10	2.7372	2.1433	1.0920	2.1455	4.0304	2.5272	3.0804	2.4953	3.0496		1.7513	2.4844	2.5019	3.0567	4.6154
H11	2.7372	2.1433	1.0920	2.1455	4.0304	3.0804	2.5272	3.0496	2.4953	1.7513		2.4844	3.0567	2.5019	4.6154
H12	4.6667	3.4674	2.1644	1.0887	5.8115	4.8402	4.8402	3.7575	3.7575	2.4844	2.4844		1.7630	1.7630	6.5720
H13	4.1759	2.7760	2.1600	1.0897	5.0297	4.3718	4.7151	2.5679	3.1120	2.5019	3.0567	1.7630		1.7608	5.8892
H14	4.1759	2.7760	2.1600	1.0897	5.0297	4.7151	4.3718	3.1120	2.5679	3.0567	2.5019	1.7630	1.7608		5.8892
H15	1.9412	3.1966	4.4325	5.6984	0.9563	2.3114	2.3114	3.4564	3.4564	4.6154	4.6154	6.5720	5.8892	5.8892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.226	C1	C2	H8	108.657
C1	C2	H9	108.657	C1	O5	H15	108.067
C2	C1	O5	107.737	C2	C1	H6	109.922
C2	C1	H7	109.922	C2	C3	C4	112.180
C2	C3	H10	109.436	C2	C3	H11	109.436
C3	C2	H8	110.032	C3	C2	H9	110.032
C3	C4	H12	111.201	C3	C4	H13	110.793
C3	C4	H14	110.793	C4	C3	H10	109.505
C4	C3	H11	109.505	O5	C1	H6	110.503
O5	C1	H7	110.503	H6	C1	H7	108.257
H8	C2	H9	107.087	H10	C3	H11	106.623
H12	C4	H13	108.062	H12	C4	H14	108.062
H13	C4	H14	107.798

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

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

States and conformations

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