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	hartrees
Energy at 0K	-233.239384
Energy at 298.15K
HF Energy	-232.237871
Nuclear repulsion energy	193.520251

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.004	-0.352
C2	-0.774	-0.693	0.237
C3	1.712	-0.762	0.030
C4	0.530	1.458	0.105
O5	-2.003	-0.114	-0.159
H6	0.336	-0.013	-1.440
H7	1.665	-1.799	-0.306
H8	2.595	-0.303	-0.416
H9	1.850	-0.766	1.114
H10	-0.346	2.027	-0.209
H11	0.608	1.516	1.194
H12	1.408	1.948	-0.317
H13	-0.802	-1.727	-0.110
H14	-0.681	-0.720	1.331
H15	-2.111	0.712	0.311

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5253	1.5268	1.5265	2.4607	1.0932	2.1759	2.1705	2.1702	2.1778	2.1695	2.1692	2.1480	2.1519	2.7365
C2	1.5253		2.4959	2.5192	1.4150	2.1231	2.7329	3.4543	2.7678	2.7897	2.7764	3.4710	1.0903	1.0974	1.9411
C3	1.5268	2.4959		2.5156	3.7756	2.1482	1.0913	1.0904	1.0927	3.4739	2.7869	2.7491	2.6964	2.7243	4.1071
C4	1.5265	2.5192	2.5156		2.9925	2.1420	3.4732	2.7633	2.7755	1.0909	1.0936	1.0906	3.4583	2.7770	2.7523
O5	2.4607	1.4150	3.7756	2.9925		2.6681	4.0392	4.6091	4.1097	2.7075	3.3619	3.9888	2.0112	2.0813	0.9562
H6	1.0932	2.1231	2.1482	2.1420	2.6681		2.4983	2.4977	3.0629	2.4781	3.0583	2.5017	2.4492	3.0346	3.0947
H7	2.1759	2.7329	1.0913	3.4732	4.0392	2.4983		1.7649	1.7659	4.3232	3.7899	3.7562	2.4760	3.0577	4.5768
H8	2.1705	3.4543	1.0904	2.7633	4.6091	2.4977	1.7649		1.7632	3.7578	3.1393	2.5473	3.6961	3.7363	4.8692
H9	2.1702	2.7678	1.0927	2.7755	4.1097	3.0629	1.7659	1.7632		3.7909	2.6000	3.0999	3.0748	2.5412	4.3037
H10	2.1778	2.7897	3.4739	1.0909	2.7075	2.4781	4.3232	3.7578	3.7909		1.7716	1.7588	3.7823	3.1667	2.2617
H11	2.1695	2.7764	2.7869	1.0936	3.3619	3.0583	3.7899	3.1393	2.6000	1.7716		1.7639	3.7689	2.5848	2.9697
H12	2.1692	3.4710	2.7491	1.0906	3.9888	2.5017	3.7562	2.5473	3.0999	1.7588	1.7639		4.2932	3.7682	3.7824
H13	2.1480	1.0903	2.6964	3.4583	2.0112	2.4492	2.4760	3.6961	3.0748	3.7823	3.7689	4.2932		1.7614	2.7995
H14	2.1519	1.0974	2.7243	2.7770	2.0813	3.0346	3.0577	3.7363	2.5412	3.1667	2.5848	3.7682	1.7614		2.2660
H15	2.7365	1.9411	4.1071	2.7523	0.9562	3.0947	4.5768	4.8692	4.3037	2.2617	2.9697	3.7824	2.7995	2.2660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.574	C1	C2	H13	109.290
C1	C2	H14	109.177	C1	C3	H7	111.333
C1	C3	H8	110.951	C1	C3	H9	110.791
C1	C4	H10	111.538	C1	C4	H11	110.711
C1	C4	H12	110.863	C2	C1	C3	109.719
C2	C1	C4	111.272	C2	C1	H6	107.192
C2	O5	H15	108.341	C3	C1	C4	110.952
C3	C1	H6	109.030	C4	C1	H6	108.571
O5	C2	H13	106.073	O5	C2	H14	111.244
H7	C3	H8	107.981	H7	C3	H9	107.905
H8	C3	H9	107.733	H10	C4	H11	108.390
H10	C4	H12	107.461	H11	C4	H12	107.727
H13	C2	H14	107.242

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: CCSD/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-Propanol, 2-methyl-)

using model chemistry: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)