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	hartrees
Energy at 0K	-193.912343
Energy at 298.15K	-193.921391
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3900	3687	17.30
2	A	3181	3007	18.85
3	A	3176	3003	40.51
4	A	3169	2996	1.83
5	A	3153	2981	25.87
6	A	3092	2923	9.00
7	A	3078	2911	15.89
8	A	3033	2868	49.21
9	A	1542	1458	4.61
10	A	1530	1447	3.37
11	A	1520	1437	1.86
12	A	1514	1431	0.89
13	A	1470	1390	20.90
14	A	1444	1365	18.29
15	A	1424	1346	2.22
16	A	1408	1331	13.36
17	A	1313	1241	57.35
18	A	1221	1154	37.94
19	A	1192	1127	11.96
20	A	1118	1057	21.81
21	A	1005	950	30.14
22	A	967	914	0.95
23	A	940	889	0.29
24	A	846	800	2.71
25	A	484	458	6.90
26	A	417	394	8.59
27	A	362	342	1.46
28	A	312	295	106.02
29	A	273	258	1.66
30	A	224	212	4.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.048	0.368
C2	-1.208	-0.758	-0.104
C3	1.310	-0.573	-0.088
O4	-0.019	1.359	-0.171
H5	-0.007	0.088	1.468
H6	-2.140	-0.286	0.221
H7	-1.215	-0.814	-1.195
H8	-1.187	-1.773	0.301
H9	2.153	0.033	0.251
H10	1.419	-1.583	0.314
H11	1.339	-0.624	-1.179
H12	-0.824	1.784	0.126

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5266	1.5202	1.4179	1.1001	2.1713	2.1597	2.1751	2.1559	2.1631	2.1539	1.9368
C2	1.5266		2.5248	2.4289	2.1504	1.0943	1.0930	1.0934	3.4703	2.7851	2.7677	2.5806
C3	1.5202	2.5248		2.3472	2.1430	3.4763	2.7679	2.7979	1.0916	1.0925	1.0930	3.1871
O4	1.4179	2.4289	2.3472		2.0741	2.7132	2.6841	3.3765	2.5794	3.3112	2.6068	0.9571
H5	1.1001	2.1504	2.1430	2.0741		2.4985	3.0597	2.4931	2.4800	2.4818	3.0537	2.3120
H6	2.1713	1.0943	3.4763	2.7132	2.4985		1.7724	1.7681	4.3049	3.7897	3.7657	2.4550
H7	2.1597	1.0930	2.7679	2.6841	3.0597	1.7724		1.7773	3.7614	3.1316	2.5610	2.9407
H8	2.1751	1.0934	2.7979	3.3765	2.4931	1.7681	1.7773		3.7973	2.6132	3.1452	3.5799
H9	2.1559	3.4703	1.0916	2.5794	2.4800	4.3049	3.7614	3.7973		1.7762	1.7714	3.4558
H10	2.1631	2.7851	1.0925	3.3112	2.4818	3.7897	3.1316	2.6132	1.7762		1.7765	4.0506
H11	2.1539	2.7677	1.0930	2.6068	3.0537	3.7657	2.5610	3.1452	1.7714	1.7765		3.4900
H12	1.9368	2.5806	3.1871	0.9571	2.3120	2.4550	2.9407	3.5799	3.4558	4.0506	3.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.795	C1	C2	H7	109.955
C1	C2	H8	111.158	C1	C3	H9	110.191
C1	C3	H10	110.708	C1	C3	H11	109.948
C1	O4	H12	107.686	C2	C1	C3	111.925
C2	C1	O4	111.097	C2	C1	H5	108.818
C3	C1	O4	105.997	C3	C1	H5	108.684
O4	C1	H5	110.277	H6	C2	H7	108.252
H6	C2	H8	107.838	H7	C2	H8	108.757
H9	C3	H10	108.830	H9	C3	H11	108.362
H10	C3	H11	108.748

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

using model chemistry: CCSD/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH3CHOHCH3 (Isopropyl alcohol)

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

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