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	hartrees
Energy at 0K	-232.988723
Energy at 298.15K
HF Energy	-232.169543
Nuclear repulsion energy	193.790863

Atom	x (Å)	y (Å)	z (Å)
O1	-0.502	1.404	0.057
H2	-0.634	1.431	1.008
C3	-1.800	-0.652	-0.002
H4	-1.943	-0.694	1.079
H5	-1.821	-1.673	-0.383
C6	-0.480	0.036	-0.334
H7	-0.360	0.065	-1.419
C8	0.719	-0.695	0.267
H9	0.701	-1.737	-0.060
H10	0.600	-0.711	1.356
C11	2.052	-0.050	-0.099
H12	2.205	-0.071	-1.178
H13	2.073	0.989	0.220
H14	2.883	-0.575	0.369
H15	-2.629	-0.098	-0.437

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9612	2.4328	2.7436	3.3767	1.4229	1.9974	2.4380	3.3659	2.7158	2.9432	3.3212	2.6138	3.9337	2.6506
H2	0.9612		2.5923	2.4969	3.6023	1.9414	2.7982	2.6266	3.5999	2.4959	3.2609	3.8855	2.8541	4.0989	2.8996
C3	2.4328	2.5923		1.0918	1.0896	1.5250	2.1439	2.5341	2.7271	2.7583	3.9002	4.2149	4.2130	4.6986	1.0880
H4	2.7436	2.4969	1.0918		1.7639	2.1611	3.0537	2.7836	3.0628	2.5585	4.2152	4.7641	4.4393	4.8799	1.7680
H5	3.3767	3.6023	1.0896	1.7639		2.1727	2.4959	2.7984	2.5435	3.1320	4.2088	4.4056	4.7558	4.8887	1.7711
C6	1.4229	1.9414	1.5250	2.1611	2.1727		1.0922	1.5281	2.1482	2.1397	2.5446	2.8174	2.7815	3.4900	2.1556
H7	1.9974	2.7982	2.1439	3.0537	2.4959	1.0922		2.1414	2.4937	3.0365	2.7514	2.5798	3.0756	3.7579	2.4781
C8	2.4380	2.6266	2.5341	2.7836	2.7984	1.5281	2.1414		1.0923	1.0947	1.5256	2.1653	2.1619	2.1696	3.4735
H9	3.3659	3.5999	2.7271	3.0628	2.5435	2.1482	2.4937	1.0923		1.7517	2.1615	2.5075	3.0651	2.5090	3.7310
H10	2.7158	2.4959	2.7583	2.5585	3.1320	2.1397	3.0365	1.0947	1.7517		2.1591	3.0670	2.5201	2.4907	3.7441
C11	2.9432	3.2609	3.9002	4.2152	4.2088	2.5446	2.7514	1.5256	2.1615	2.1591		1.0900	1.0875	1.0890	4.6937
H12	3.3212	3.8855	4.2149	4.7641	4.4056	2.8174	2.5798	2.1653	2.5075	3.0670	1.0900		1.7598	1.7630	4.8911
H13	2.6138	2.8541	4.2130	4.4393	4.7558	2.7815	3.0756	2.1619	3.0651	2.5201	1.0875	1.7598		1.7678	4.8713
H14	3.9337	4.0989	4.6986	4.8799	4.8887	3.4900	3.7579	2.1696	2.5090	2.4907	1.0890	1.7630	1.7678		5.5914
H15	2.6506	2.8996	1.0880	1.7680	1.7711	2.1556	2.4781	3.4735	3.7310	3.7441	4.6937	4.8911	4.8713	5.5914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.180	O1	C6	H7	104.386
O1	C6	C8	111.364	H2	O1	C6	107.455
C3	C6	H7	108.878	C3	C6	C8	112.201
H4	C3	H5	107.924	H4	C3	C6	110.249
H4	C3	H15	108.401	H5	C3	C6	111.310
H5	C3	H15	108.843	C6	C3	H15	110.036
C6	C8	H9	108.994	C6	C8	H10	108.204
C6	C8	C11	112.880	H7	C6	C8	108.471
C8	C11	H12	110.655	C8	C11	H13	110.534
C8	C11	H14	111.059	H9	C8	H10	106.439
H9	C8	C11	110.215	H10	C8	C11	109.884
H12	C11	H13	107.842	H12	C11	H14	108.019
H13	C11	H14	108.625

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: MP3/6-31+G**

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 (2-Butanol, (.+/-.)-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)