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	hartrees
Energy at 0K	-193.037563
Energy at 298.15K	-193.046806
Nuclear repulsion energy	134.850830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4019	3629	19.18
2	A	3289	2970	39.74
3	A	3278	2959	68.19
4	A	3269	2951	4.49
5	A	3250	2935	43.63
6	A	3201	2890	14.70
7	A	3186	2877	33.49
8	A	3171	2863	56.37
9	A	1664	1503	9.29
10	A	1653	1492	4.57
11	A	1645	1486	0.45
12	A	1639	1480	1.14
13	A	1587	1433	10.03
14	A	1570	1417	17.06
15	A	1553	1402	9.91
16	A	1520	1372	18.24
17	A	1382	1247	47.91
18	A	1313	1186	51.01
19	A	1272	1148	22.02
20	A	1179	1064	43.85
21	A	1056	954	0.40
22	A	1045	943	56.69
23	A	1041	940	1.27
24	A	879	794	6.71
25	A	520	469	11.74
26	A	440	397	12.34
27	A	393	355	2.30
28	A	316	285	194.45
29	A	277	250	3.05
30	A	232	210	6.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.027	0.371
C2	-1.213	-0.762	-0.104
C3	1.317	-0.572	-0.091
O4	-0.026	1.365	-0.164
H5	-0.007	0.084	1.457
H6	-2.136	-0.298	0.228
H7	-1.227	-0.807	-1.186
H8	-1.194	-1.774	0.284
H9	2.143	0.040	0.245
H10	1.443	-1.575	0.301
H11	1.344	-0.613	-1.173
H12	-0.793	1.863	0.099

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5242	1.5171	1.4420	1.0866	2.1666	2.1519	2.1635	2.1453	2.1559	2.1441	2.0189
C2	1.5242		2.5364	2.4371	2.1461	1.0857	1.0833	1.0840	3.4679	2.8063	2.7753	2.6661
C3	1.5171	2.5364		2.3583	2.1394	3.4779	2.7792	2.8086	1.0818	1.0841	1.0830	3.2271
O4	1.4420	2.4371	2.3583		2.0661	2.7149	2.6843	3.3798	2.5746	3.3196	2.6097	0.9512
H5	1.0866	2.1461	2.1394	2.0661		2.4872	3.0441	2.4974	2.4687	2.4881	3.0374	2.3716
H6	2.1666	1.0857	3.4779	2.7149	2.4872		1.7570	1.7525	4.2922	3.8004	3.7648	2.5469
H7	2.1519	1.0833	2.7792	2.6843	3.0441	1.7570		1.7605	3.7577	3.1508	2.5783	2.9944
H8	2.1635	1.0840	2.8086	3.3798	2.4974	1.7525	1.7605		3.7985	2.6442	3.1484	3.6638
H9	2.1453	3.4679	1.0818	2.5746	2.4687	4.2922	3.7577	3.7985		1.7613	1.7531	3.4589
H10	2.1559	2.8063	1.0841	3.3196	2.4881	3.8004	3.1508	2.6442	1.7613		1.7623	4.1057
H11	2.1441	2.7753	1.0830	2.6097	3.0374	3.7648	2.5783	3.1484	1.7531	1.7623		3.5094
H12	2.0189	2.6661	3.2271	0.9512	2.3716	2.5469	2.9944	3.6638	3.4589	4.1057	3.5094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.111	C1	C2	H7	110.080
C1	C2	H8	110.967	C1	C3	H9	110.149
C1	C3	H10	110.855	C1	C3	H11	109.979
C1	O4	H12	113.450	C2	C1	C3	113.017
C2	C1	O4	110.458	C2	C1	H5	109.423
C3	C1	O4	105.652	C3	C1	H5	109.389
O4	C1	H5	108.773	H6	C2	H7	108.199
H6	C2	H8	107.747	H7	C2	H8	108.641
H9	C3	H10	108.821	H9	C3	H11	108.157
H10	C3	H11	108.820

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	0.144	0.697
2	C	-0.458	-0.366
3	C	-0.429	-0.338
4	O	-0.754	-0.886
5	H	0.148	-0.078
6	H	0.144	0.071
7	H	0.172	0.101
8	H	0.153	0.069
9	H	0.174	0.098
10	H	0.142	0.051
11	H	0.168	0.102
12	H	0.397	0.478

	x	y	z	Total
	-1.419	-0.963	1.192	2.089
CHELPG	-1.411	-0.962	1.170	2.070
AIM
ESP

	x	y	z
x	5.160	0.216	0.000
y	0.216	5.032	0.000
z	0.000	0.000	4.991

<r²>	89.315
(<r²>)^1/2	9.451

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

using model chemistry: HF/6-31G

States and conformations

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