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	hartrees
Energy at 0K	-193.144016
Energy at 298.15K	-193.153250
Nuclear repulsion energy	135.631026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4179	3784	36.49
2	A	3252	2945	40.54
3	A	3247	2940	80.97
4	A	3237	2931	0.76
5	A	3221	2917	46.10
6	A	3174	2874	12.65
7	A	3159	2861	31.24
8	A	3121	2826	64.54
9	A	1627	1474	3.58
10	A	1616	1463	2.86
11	A	1606	1454	2.21
12	A	1600	1449	0.60
13	A	1561	1413	19.94
14	A	1540	1395	20.64
15	A	1517	1373	1.38
16	A	1498	1356	16.08
17	A	1388	1257	80.86
18	A	1295	1172	44.80
19	A	1263	1144	10.24
20	A	1167	1056	24.26
21	A	1066	965	42.55
22	A	1016	920	0.09
23	A	998	903	0.15
24	A	876	793	2.16
25	A	515	466	8.02
26	A	444	402	8.66
27	A	384	348	1.07
28	A	316	286	120.26
29	A	284	257	1.33
30	A	234	212	4.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.050	0.359
C2	-1.193	-0.779	-0.101
C3	1.326	-0.546	-0.087
O4	-0.054	1.352	-0.167
H5	-0.007	0.097	1.449
H6	-2.127	-0.326	0.225
H7	-1.211	-0.848	-1.184
H8	-1.152	-1.783	0.311
H9	2.149	0.075	0.250
H10	1.456	-1.545	0.319
H11	1.366	-0.605	-1.171
H12	-0.851	1.769	0.106

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5249	1.5197	1.4052	1.0913	2.1656	2.1579	2.1662	2.1503	2.1585	2.1518	1.9355
C2	1.5249		2.5299	2.4171	2.1394	1.0878	1.0859	1.0861	3.4669	2.7889	2.7790	2.5794
C3	1.5197	2.5299		2.3481	2.1335	3.4742	2.7800	2.7977	1.0844	1.0857	1.0858	3.1840
O4	1.4052	2.4171	2.3481		2.0466	2.6957	2.6853	3.3558	2.5801	3.3022	2.6175	0.9401
H5	1.0913	2.1394	2.1335	2.0466		2.4847	3.0458	2.4783	2.4671	2.4723	3.0400	2.3047
H6	2.1656	1.0878	3.4742	2.6957	2.4847		1.7600	1.7555	4.2947	3.7854	3.7716	2.4564
H7	2.1579	1.0859	2.7800	2.6853	3.0458	1.7600		1.7645	3.7672	3.1391	2.5878	2.9400
H8	2.1662	1.0861	2.7977	3.3558	2.4783	1.7555	1.7645		3.7879	2.6181	3.1498	3.5710
H9	2.1503	3.4669	1.0844	2.5801	2.4671	4.2947	3.7672	3.7879		1.7628	1.7585	3.4482
H10	2.1585	2.7889	1.0857	3.3022	2.4723	3.7854	3.1391	2.6181	1.7628		1.7639	4.0431
H11	2.1518	2.7790	1.0858	2.6175	3.0400	3.7716	2.5878	3.1498	1.7585	1.7639		3.4899
H12	1.9355	2.5794	3.1840	0.9401	2.3047	2.4564	2.9400	3.5710	3.4482	4.0431	3.4899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.863	C1	C2	H7	110.359
C1	C2	H8	111.007	C1	C3	H9	110.207
C1	C3	H10	110.786	C1	C3	H11	110.245
C1	O4	H12	109.638	C2	C1	C3	112.395
C2	C1	O4	111.094	C2	C1	H5	108.585
C3	C1	O4	106.735	C3	C1	H5	108.485
O4	C1	H5	109.484	H6	C2	H7	108.129
H6	C2	H8	107.714	H7	C2	H8	108.666
H9	C3	H10	108.648	H9	C3	H11	108.247
H10	C3	H11	108.643

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.197
2	C	-0.430
3	C	-0.409
4	O	-0.585
5	H	0.094
6	H	0.122
7	H	0.143
8	H	0.133
9	H	0.145
10	H	0.128
11	H	0.140
12	H	0.322

	x	y	z	Total
	-1.121	-0.639	0.873	1.558
CHELPG
AIM
ESP

	x	y	z
x	5.727	-0.145	-0.043
y	-0.145	5.452	-0.010
z	-0.043	-0.010	4.991

<r²>	88.322
(<r²>)^1/2	9.398

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

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

States and conformations

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