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	hartrees
Energy at 0K	-194.027685
Energy at 298.15K
HF Energy	-193.197910
Nuclear repulsion energy	135.029738

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.046	0.365
C2	-1.186	-0.787	-0.103
C3	1.322	-0.547	-0.088
O4	-0.055	1.364	-0.169
H5	-0.008	0.091	1.461
H6	-2.128	-0.335	0.219
H7	-1.190	-0.851	-1.193
H8	-1.140	-1.797	0.309
H9	2.150	0.076	0.252
H10	1.449	-1.553	0.315
H11	1.352	-0.598	-1.178
H12	-0.867	1.782	0.122

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5233	1.5174	1.4234	1.0973	2.1671	2.1557	2.1675	2.1529	2.1574	2.1500	1.9564
C2	1.5233		2.5200	2.4312	2.1460	1.0930	1.0917	1.0919	3.4644	2.7758	2.7634	2.5987
C3	1.5174	2.5200		2.3563	2.1391	3.4702	2.7610	2.7896	1.0901	1.0910	1.0917	3.2030
O4	1.4234	2.4312	2.3563		2.0690	2.7083	2.6911	3.3759	2.5880	3.3167	2.6167	0.9588
H5	1.0973	2.1460	2.1391	2.0690		2.4937	3.0540	2.4843	2.4741	2.4773	3.0481	2.3223
H6	2.1671	1.0930	3.4702	2.7083	2.4937		1.7717	1.7671	4.2979	3.7797	3.7594	2.4662
H7	2.1557	1.0917	2.7610	2.6911	3.0540	1.7717		1.7757	3.7552	3.1191	2.5548	2.9607
H8	2.1675	1.0919	2.7896	3.3759	2.4843	1.7671	1.7757		3.7860	2.6001	3.1399	3.5946
H9	2.1529	3.4644	1.0901	2.5880	2.4741	4.2979	3.7552	3.7860		1.7741	1.7706	3.4686
H10	2.1574	2.7758	1.0910	3.3167	2.4773	3.7797	3.1191	2.6001	1.7741		1.7746	4.0646
H11	2.1500	2.7634	1.0917	2.6167	3.0481	3.7594	2.5548	3.1399	1.7706	1.7746		3.5044
H12	1.9564	2.5987	3.2030	0.9588	2.3223	2.4662	2.9607	3.5946	3.4686	4.0646	3.5044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.779	C1	C2	H7	109.950
C1	C2	H8	110.879	C1	C3	H9	110.228
C1	C3	H10	110.535	C1	C3	H11	109.910
C1	O4	H12	108.858	C2	C1	C3	111.939
C2	C1	O4	111.148	C2	C1	H5	108.864
C3	C1	O4	106.452	C3	C1	H5	108.723
O4	C1	H5	109.657	H6	C2	H7	108.380
H6	C2	H8	107.955	H7	C2	H8	108.823
H9	C3	H10	108.850	H9	C3	H11	108.487
H10	C3	H11	108.783

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

using model chemistry: QCISD/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 CH3CHOHCH3 (Isopropyl alcohol)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

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