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	hartrees
Energy at 0K	-193.748950
Energy at 298.15K
HF Energy	-193.113227
Nuclear repulsion energy	134.429744

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.037	0.370
C2	-1.203	-0.771	-0.105
C3	1.322	-0.561	-0.089
O4	-0.033	1.369	-0.168
H5	-0.008	0.083	1.475
H6	-2.144	-0.307	0.226
H7	-1.208	-0.816	-1.202
H8	-1.176	-1.795	0.292
H9	2.157	0.062	0.250
H10	1.450	-1.576	0.311
H11	1.345	-0.607	-1.186
H12	-0.869	1.776	0.123

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5268	1.5208	1.4369	1.1061	2.1773	2.1591	2.1792	2.1593	2.1687	2.1541	1.9598
C2	1.5268		2.5339	2.4402	2.1582	1.0998	1.0977	1.0985	3.4805	2.8034	2.7726	2.5791
C3	1.5208	2.5339		2.3597	2.1520	3.4891	2.7750	2.8116	1.0963	1.0977	1.0977	3.2102
O4	1.4369	2.4402	2.3597		2.0867	2.7236	2.6877	3.3954	2.5843	3.3316	2.6147	0.9739
H5	1.1061	2.1582	2.1520	2.0867		2.5052	3.0687	2.5085	2.4879	2.4968	3.0637	2.3314
H6	2.1773	1.0998	3.4891	2.7236	2.5052		1.7816	1.7766	4.3168	3.8120	3.7751	2.4440
H7	2.1591	1.0977	2.7750	2.6877	3.0687	1.7816		1.7865	3.7684	3.1505	2.5609	2.9306
H8	2.1792	1.0985	2.8116	3.3954	2.5085	1.7766	1.7865		3.8158	2.6348	3.1543	3.5880
H9	2.1593	3.4805	1.0963	2.5843	2.4879	4.3168	3.7684	3.8158		1.7854	1.7799	3.4797
H10	2.1687	2.8034	1.0977	3.3316	2.4968	3.8120	3.1505	2.6348	1.7854		1.7857	4.0797
H11	2.1541	2.7726	1.0977	2.6147	3.0637	3.7751	2.5609	3.1543	1.7799	1.7857		3.5053
H12	1.9598	2.5791	3.2102	0.9739	2.3314	2.4440	2.9306	3.5880	3.4797	4.0797	3.5053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.931	C1	C2	H7	109.621
C1	C2	H8	111.168	C1	C3	H9	110.137
C1	C3	H10	110.796	C1	C3	H11	109.644
C1	O4	H12	107.205	C2	C1	C3	112.490
C2	C1	O4	110.812	C2	C1	H5	109.067
C3	C1	O4	105.808	C3	C1	H5	108.989
O4	C1	H5	109.605	H6	C2	H7	108.336
H6	C2	H8	107.839	H7	C2	H8	108.869
H9	C3	H10	108.925	H9	C3	H11	108.439
H10	C3	H11	108.852

All results from a given calculation for CH₃CHOHCH₃ (Isopropyl alcohol)

using model chemistry: MP4/6-31G*

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 CH3CHOHCH3 (Isopropyl alcohol)

using model chemistry: MP4/6-31G*

States and conformations

All results from a given calculation for CH₃CHOHCH₃ (Isopropyl alcohol)