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	hartrees
Energy at 0K	-193.913368
Energy at 298.15K	-193.922412
HF Energy	-193.143084
Nuclear repulsion energy	135.029230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3692	17.20
2	A	3177	3010	19.29
3	A	3172	3005	41.23
4	A	3165	2999	2.10
5	A	3150	2984	26.42
6	A	3088	2926	9.28
7	A	3074	2913	16.32
8	A	3029	2870	49.90
9	A	1541	1460	4.57
10	A	1529	1449	3.35
11	A	1519	1439	1.80
12	A	1513	1433	0.89
13	A	1468	1391	20.90
14	A	1443	1367	17.96
15	A	1422	1348	1.97
16	A	1407	1333	13.46
17	A	1311	1242	56.79
18	A	1219	1155	37.09
19	A	1190	1128	12.71
20	A	1117	1058	21.82
21	A	1003	950	30.70
22	A	966	915	1.02
23	A	939	890	0.28
24	A	845	800	2.83
25	A	484	458	6.87
26	A	416	394	8.60
27	A	361	342	1.48
28	A	311	295	105.61
29	A	273	259	1.73
30	A	224	212	4.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.048	0.368
C2	-1.208	-0.757	-0.104
C3	1.310	-0.574	-0.088
O4	-0.018	1.360	-0.171
H5	-0.007	0.087	1.468
H6	-2.141	-0.285	0.221
H7	-1.216	-0.813	-1.196
H8	-1.189	-1.773	0.301
H9	2.153	0.032	0.251
H10	1.418	-1.585	0.314
H11	1.339	-0.625	-1.180
H12	-0.823	1.785	0.126

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5269	1.5204	1.4184	1.1003	2.1717	2.1601	2.1756	2.1563	2.1634	2.1543	1.9371
C2	1.5269		2.5252	2.4295	2.1508	1.0946	1.0933	1.0937	3.4709	2.7856	2.7681	2.5810
C3	1.5204	2.5252		2.3476	2.1434	3.4769	2.7683	2.7986	1.0918	1.0927	1.0933	3.1875
O4	1.4184	2.4295	2.3476		2.0748	2.7139	2.6847	3.3774	2.5798	3.3118	2.6071	0.9572
H5	1.1003	2.1508	2.1434	2.0748		2.4990	3.0604	2.4937	2.4806	2.4823	3.0544	2.3126
H6	2.1717	1.0946	3.4769	2.7139	2.4990		1.7728	1.7684	4.3058	3.7904	3.7664	2.4555
H7	2.1601	1.0933	2.7683	2.6847	3.0604	1.7728		1.7777	3.7621	3.1321	2.5614	2.9411
H8	2.1756	1.0937	2.7986	3.3774	2.4937	1.7684	1.7777		3.7982	2.6139	3.1460	3.5807
H9	2.1563	3.4709	1.0918	2.5798	2.4806	4.3058	3.7621	3.7982		1.7766	1.7718	3.4563
H10	2.1634	2.7856	1.0927	3.3118	2.4823	3.7904	3.1321	2.6139	1.7766		1.7768	4.0512
H11	2.1543	2.7681	1.0933	2.6071	3.0544	3.7664	2.5614	3.1460	1.7718	1.7768		3.4903
H12	1.9371	2.5810	3.1875	0.9572	2.3126	2.4555	2.9411	3.5807	3.4563	4.0512	3.4903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.798	C1	C2	H7	109.956
C1	C2	H8	111.168	C1	C3	H9	110.198
C1	C3	H10	110.709	C1	C3	H11	109.950
C1	O4	H12	107.669	C2	C1	C3	111.927
C2	C1	O4	111.098	C2	C1	H5	108.816
C3	C1	O4	105.984	C3	C1	H5	108.688
O4	C1	H5	110.283	H6	C2	H7	108.246
H6	C2	H8	107.831	H7	C2	H8	108.755
H9	C3	H10	108.827	H9	C3	H11	108.358
H10	C3	H11	108.746

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

using model chemistry: QCISD/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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All results from a given calculation for CH3CHOHCH3 (Isopropyl alcohol)

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

States and conformations

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