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	hartrees
Energy at 0K	-194.439109
Energy at 298.15K	-194.448073
Nuclear repulsion energy	134.744566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3689	16.72
2	A	3107	3003	25.88
3	A	3101	2997	55.09
4	A	3092	2989	4.49
5	A	3078	2975	35.45
6	A	3034	2933	12.62
7	A	3019	2919	23.79
8	A	2961	2862	54.56
9	A	1510	1459	6.53
10	A	1498	1448	4.97
11	A	1489	1439	1.54
12	A	1484	1434	0.85
13	A	1427	1380	18.12
14	A	1413	1365	20.89
15	A	1395	1349	1.44
16	A	1377	1331	11.17
17	A	1280	1237	50.46
18	A	1187	1147	29.37
19	A	1157	1118	24.24
20	A	1085	1049	22.09
21	A	960	928	47.39
22	A	949	917	3.60
23	A	931	900	0.11
24	A	820	792	4.23
25	A	483	466	6.12
26	A	414	400	9.72
27	A	362	350	1.96
28	A	288	278	97.46
29	A	259	251	5.21
30	A	218	211	5.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.039	0.363
C2	-1.196	-0.781	-0.103
C3	1.326	-0.551	-0.089
O4	-0.047	1.370	-0.164
H5	-0.006	0.085	1.460
H6	-2.134	-0.327	0.227
H7	-1.212	-0.842	-1.192
H8	-1.159	-1.794	0.301
H9	2.154	0.072	0.249
H10	1.460	-1.556	0.315
H11	1.362	-0.606	-1.178
H12	-0.879	1.773	0.102

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5246	1.5188	1.4327	1.0980	2.1707	2.1607	2.1707	2.1553	2.1614	2.1545	1.9630
C2	1.5246		2.5330	2.4394	2.1469	1.0925	1.0910	1.0916	3.4747	2.7986	2.7805	2.5823
C3	1.5188	2.5330		2.3628	2.1402	3.4815	2.7833	2.8065	1.0895	1.0905	1.0911	3.2098
O4	1.4327	2.4394	2.3628		2.0714	2.7179	2.7030	3.3862	2.5882	3.3256	2.6306	0.9617
H5	1.0980	2.1469	2.1402	2.0714		2.4930	3.0576	2.4909	2.4766	2.4809	3.0513	2.3362
H6	2.1707	1.0925	3.4815	2.7179	2.4930		1.7688	1.7625	4.3059	3.7991	3.7780	2.4503
H7	2.1607	1.0910	2.7833	2.7030	3.0576	1.7688		1.7722	3.7738	3.1503	2.5853	2.9367
H8	2.1707	1.0916	2.8065	3.3862	2.4909	1.7625	1.7722		3.8030	2.6308	3.1556	3.5844
H9	2.1553	3.4747	1.0895	2.5882	2.4766	4.3059	3.7738	3.8030		1.7701	1.7669	3.4804
H10	2.1614	2.7986	1.0905	3.3256	2.4809	3.7991	3.1503	2.6308	1.7701		1.7716	4.0742
H11	2.1545	2.7805	1.0911	2.6306	3.0513	3.7780	2.5853	3.1556	1.7669	1.7716		3.5103
H12	1.9630	2.5823	3.2098	0.9617	2.3362	2.4503	2.9367	3.5844	3.4804	4.0742	3.5103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.003	C1	C2	H7	110.292
C1	C2	H8	111.064	C1	C3	H9	110.361
C1	C3	H10	110.784	C1	C3	H11	110.203
C1	O4	H12	108.533	C2	C1	C3	112.670
C2	C1	O4	111.118	C2	C1	H5	108.807
C3	C1	O4	106.332	C3	C1	H5	108.673
O4	C1	H5	109.155	H6	C2	H7	108.198
H6	C2	H8	107.598	H7	C2	H8	108.580
H9	C3	H10	108.578	H9	C3	H11	108.250
H10	C3	H11	108.597

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	0.131	0.551
2	C	-0.285	-0.463
3	C	-0.277	-0.342
4	O	-0.352	-0.649
5	H	0.058	-0.058
6	H	0.080	0.096
7	H	0.096	0.116
8	H	0.084	0.112
9	H	0.101	0.095
10	H	0.083	0.065
11	H	0.091	0.107
12	H	0.190	0.372

	x	y	z	Total
	-1.096	-0.686	0.833	1.538
CHELPG
AIM
ESP	-1.073	-0.726	0.826	1.536

	x	y	z
x	6.872	0.119	0.041
y	0.119	6.450	0.004
z	0.041	0.004	5.856

<r²>	89.392
(<r²>)^1/2	9.455

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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