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	hartrees
Energy at 0K	-37.753225
Energy at 298.15K	-37.762140
Nuclear repulsion energy	78.585990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3655	5.46
2	A	3101	3007	39.69
3	A	3096	3001	86.47
4	A	3086	2992	5.22
5	A	3067	2974	52.04
6	A	3022	2930	15.17
7	A	3004	2913	34.00
8	A	2960	2870	71.86
9	A	1518	1472	7.02
10	A	1506	1460	4.26
11	A	1496	1451	1.17
12	A	1491	1446	1.18
13	A	1434	1390	17.30
14	A	1419	1375	21.83
15	A	1393	1350	0.71
16	A	1371	1329	20.35
17	A	1277	1238	59.48
18	A	1180	1144	31.58
19	A	1149	1114	21.11
20	A	1079	1046	25.57
21	A	957	928	47.55
22	A	940	912	1.02
23	A	922	894	0.03
24	A	809	785	4.07
25	A	472	458	7.95
26	A	407	394	11.86
27	A	356	345	1.62
28	A	306	296	120.96
29	A	258	250	0.47
30	A	212	206	4.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.049	0.369
C2	-1.154	-0.850	-0.098
C3	1.376	-0.472	-0.084
O4	-0.120	1.383	-0.176
H5	-0.007	0.106	1.473
H6	-2.123	-0.451	0.235
H7	-1.170	-0.914	-1.194
H8	-1.058	-1.865	0.310
H9	2.171	0.205	0.250
H10	1.569	-1.470	0.332
H11	1.416	-0.536	-1.179
H12	-0.991	1.724	0.083

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5402	1.5341	1.4470	1.1050	2.1914	2.1802	2.1905	2.1734	2.1791	2.1740	1.9708
C2	1.5402		2.5581	2.4618	2.1672	1.1001	1.0977	1.0985	3.5054	2.8254	2.8056	2.5857
C3	1.5341	2.5581		2.3850	2.1613	3.5140	2.8122	2.8317	1.0963	1.0975	1.0977	3.2334
O4	1.4470	2.4618	2.3850		2.0890	2.7465	2.7223	3.4155	2.6107	3.3536	2.6541	0.9707
H5	1.1050	2.1672	2.1613	2.0890		2.5141	3.0827	2.5181	2.4998	2.5035	3.0773	2.3494
H6	2.1914	1.1001	3.5140	2.7465	2.5141		1.7790	1.7729	4.3438	3.8316	3.8121	2.4565
H7	2.1802	1.0977	2.8122	2.7223	3.0827	1.7790		1.7833	3.8073	3.1840	2.6133	2.9359
H8	2.1905	1.0985	2.8317	3.4155	2.5181	1.7729	1.7833		3.8357	2.6563	3.1787	3.5973
H9	2.1734	3.5054	1.0963	2.6107	2.4998	4.3438	3.8073	3.8357		1.7815	1.7778	3.5116
H10	2.1791	2.8254	1.0975	3.3536	2.5035	3.8316	3.1840	2.6563	1.7815		1.7829	4.1006
H11	2.1740	2.8056	1.0977	2.6541	3.0773	3.8121	2.6133	3.1787	1.7778	1.7829		3.5343
H12	1.9708	2.5857	3.2334	0.9707	2.3494	2.4565	2.9359	3.5973	3.5116	4.1006	3.5343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.099	C1	C2	H7	110.355
C1	C2	H8	111.125	C1	C3	H9	110.324
C1	C3	H10	110.701	C1	C3	H11	110.293
C1	O4	H12	107.566	C2	C1	C3	112.626
C2	C1	O4	110.959	C2	C1	H5	108.919
C3	C1	O4	106.230	C3	C1	H5	108.875
O4	C1	H5	109.147	H6	C2	H7	108.082
H6	C2	H8	107.483	H7	C2	H8	108.582
H9	C3	H10	108.590	H9	C3	H11	108.246
H10	C3	H11	108.620

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

using model chemistry: B3LYP/CEP-121G*

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	0.200
2	C	-0.570
3	C	-0.545
4	O	-0.566
5	H	0.122
6	H	0.153
7	H	0.167
8	H	0.156
9	H	0.178
10	H	0.152
11	H	0.161
12	H	0.392

	x	y	z	Total
	-1.163	-0.839	0.901	1.694
CHELPG
AIM
ESP

	x	y	z
x	6.689	-0.118	-0.051
y	-0.118	6.261	-0.043
z	-0.051	-0.043	5.730

<r²>	78.124
(<r²>)^1/2	8.839

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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