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	hartrees
Energy at 0K	-194.074085
Energy at 298.15K
HF Energy	-193.195451
Nuclear repulsion energy	135.716856

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.045	0.366
C2	-1.181	-0.779	-0.103
C3	1.313	-0.546	-0.088
O4	-0.051	1.356	-0.168
H5	-0.007	0.083	1.456
H6	-2.117	-0.331	0.222
H7	-1.184	-0.831	-1.189
H8	-1.134	-1.789	0.297
H9	2.139	0.071	0.253
H10	1.437	-1.550	0.307
H11	1.339	-0.589	-1.174
H12	-0.862	1.767	0.125

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5150	1.5091	1.4160	1.0910	2.1558	2.1418	2.1585	2.1412	2.1477	2.1362	1.9403
C2	1.5150		2.5046	2.4167	2.1339	1.0882	1.0869	1.0873	3.4449	2.7593	2.7441	2.5759
C3	1.5091	2.5046		2.3412	2.1261	3.4509	2.7434	2.7721	1.0853	1.0865	1.0869	3.1816
O4	1.4160	2.4167	2.3412		2.0642	2.6959	2.6661	3.3590	2.5731	3.2990	2.5931	0.9558
H5	1.0910	2.1339	2.1261	2.0642		2.4799	3.0359	2.4742	2.4597	2.4642	3.0294	2.3105
H6	2.1558	1.0882	3.4509	2.6959	2.4799		1.7641	1.7604	4.2749	3.7585	3.7362	2.4460
H7	2.1418	1.0869	2.7434	2.6661	3.0359	1.7641		1.7685	3.7322	3.1017	2.5341	2.9288
H8	2.1585	1.0873	2.7721	3.3590	2.4742	1.7604	1.7685		3.7651	2.5824	3.1177	3.5704
H9	2.1412	3.4449	1.0853	2.5731	2.4597	4.2749	3.7322	3.7651		1.7674	1.7635	3.4491
H10	2.1477	2.7593	1.0865	3.2990	2.4642	3.7585	3.1017	2.5824	1.7674		1.7676	4.0398
H11	2.1362	2.7441	1.0869	2.5931	3.0294	3.7362	2.5341	3.1177	1.7635	1.7676		3.4757
H12	1.9403	2.5759	3.1816	0.9558	2.3105	2.4460	2.9288	3.5704	3.4491	4.0398	3.4757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.743	C1	C2	H7	109.710
C1	C2	H8	111.016	C1	C3	H9	110.167
C1	C3	H10	110.620	C1	C3	H11	109.677
C1	O4	H12	108.214	C2	C1	C3	111.827
C2	C1	O4	111.029	C2	C1	H5	108.846
C3	C1	O4	106.285	C3	C1	H5	108.637
O4	C1	H5	110.173	H6	C2	H7	108.403
H6	C2	H8	108.036	H7	C2	H8	108.864
H9	C3	H10	108.942	H9	C3	H11	108.552
H10	C3	H11	108.841

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVTZ

States and conformations

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