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	hartrees
Energy at 0K	-232.954321
Energy at 298.15K
HF Energy	-232.174221
Nuclear repulsion energy	193.483728

Atom	x (Å)	y (Å)	z (Å)
O1	-0.523	1.410	0.054
H2	-0.672	1.456	1.008
C3	-1.789	-0.670	-0.007
H4	-1.939	-0.712	1.075
H5	-1.789	-1.693	-0.388
C6	-0.478	0.034	-0.331
H7	-0.349	0.066	-1.416
C8	0.723	-0.681	0.281
H9	0.701	-1.729	-0.032
H10	0.607	-0.678	1.371
C11	2.056	-0.049	-0.105
H12	2.201	-0.090	-1.186
H13	2.091	0.997	0.198
H14	2.886	-0.574	0.367
H15	-2.623	-0.129	-0.452

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9667	2.4361	2.7481	3.3803	1.4296	2.0000	2.4445	3.3704	2.7142	2.9666	3.3481	2.6500	3.9566	2.6526
H2	0.9667		2.6078	2.5126	3.6212	1.9631	2.8136	2.6535	3.6209	2.5135	3.3078	3.9319	2.9154	4.1462	2.9072
C3	2.4361	2.6078		1.0930	1.0911	1.5229	2.1451	2.5283	2.7059	2.7636	3.8956	4.2012	4.2277	4.6911	1.0895
H4	2.7481	2.5126	1.0930		1.7670	2.1607	3.0561	2.7781	3.0379	2.5632	4.2179	4.7586	4.4645	4.8792	1.7714
H5	3.3803	3.6212	1.0911	1.7670		2.1689	2.4951	2.7895	2.5158	3.1406	4.1910	4.3740	4.7572	4.8664	1.7738
C6	1.4296	1.9631	1.5229	2.1607	2.1689		1.0932	1.5261	2.1423	2.1403	2.5451	2.8154	2.7940	3.4895	2.1547
H7	2.0000	2.8136	2.1451	3.0561	2.4951	1.0932		2.1418	2.4984	3.0389	2.7410	2.5655	3.0699	3.7490	2.4783
C8	2.4445	2.6535	2.5283	2.7781	2.7895	1.5261	2.1418		1.0939	1.0962	1.5248	2.1651	2.1664	2.1678	3.4697
H9	3.3704	3.6209	2.7059	3.0379	2.5158	2.1423	2.4984	1.0939		1.7555	2.1597	2.5043	3.0683	2.5037	3.7134
H10	2.7142	2.5135	2.7636	2.5632	3.1406	2.1403	3.0389	1.0962	1.7555		2.1621	3.0704	2.5265	2.4933	3.7490
C11	2.9666	3.3078	3.8956	4.2179	4.1910	2.5451	2.7410	1.5248	2.1597	2.1621		1.0912	1.0889	1.0904	4.6923
H12	3.3481	3.9319	4.2012	4.7586	4.3740	2.8154	2.5655	2.1651	2.5043	3.0704	1.0912		1.7628	1.7647	4.8806
H13	2.6500	2.9154	4.2277	4.4645	4.7572	2.7940	3.0699	2.1664	3.0683	2.5265	1.0889	1.7628		1.7686	4.8900
H14	3.9566	4.1462	4.6911	4.8792	4.8664	3.4895	3.7490	2.1678	2.5037	2.4933	1.0904	1.7647	1.7686		5.5879
H15	2.6526	2.9072	1.0895	1.7714	1.7738	2.1547	2.4783	3.4697	3.7134	3.7490	4.6923	4.8806	4.8900	5.5879

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.156	O1	C6	H7	104.096
O1	C6	C8	111.552	H2	O1	C6	108.473
C3	C6	H7	109.055	C3	C6	C8	112.036
H4	C3	H5	108.002	H4	C3	C6	110.298
H4	C3	H15	108.509	H5	C3	C6	111.068
H5	C3	H15	108.866	C6	C3	H15	110.029
C6	C8	H9	108.586	C6	C8	H10	108.297
C6	C8	C11	113.068	H7	C6	C8	108.586
C8	C11	H12	110.617	C8	C11	H13	110.856
C8	C11	H14	110.882	H9	C8	H10	106.555
H9	C8	C11	110.026	H10	C8	C11	110.079
H12	C11	H13	107.910	H12	C11	H14	107.975
H13	C11	H14	108.491

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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