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	hartrees
Energy at 0K	-194.156783
Energy at 298.15K	-194.165680
Nuclear repulsion energy	134.113524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3684	9.24
2	A	3060	3032	24.76
3	A	3051	3023	44.84
4	A	3043	3015	10.27
5	A	3027	2999	34.89
6	A	2975	2948	13.81
7	A	2958	2931	23.41
8	A	2882	2855	63.37
9	A	1460	1446	7.26
10	A	1447	1433	6.50
11	A	1437	1424	2.51
12	A	1431	1418	1.42
13	A	1382	1369	22.72
14	A	1359	1346	19.88
15	A	1339	1327	5.68
16	A	1324	1312	11.47
17	A	1247	1235	45.62
18	A	1147	1136	28.10
19	A	1121	1111	26.50
20	A	1064	1054	22.88
21	A	934	926	38.14
22	A	917	909	5.27
23	A	898	890	0.27
24	A	806	799	4.68
25	A	467	463	6.73
26	A	403	399	12.31
27	A	350	346	3.45
28	A	310	307	100.10
29	A	260	258	1.85
30	A	221	219	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.038	0.367
C2	-1.207	-0.772	-0.104
C3	1.326	-0.563	-0.090
O4	-0.032	1.375	-0.164
H5	-0.005	0.078	1.477
H6	-2.149	-0.310	0.236
H7	-1.226	-0.816	-1.205
H8	-1.181	-1.801	0.289
H9	2.164	0.065	0.245
H10	1.461	-1.576	0.317
H11	1.355	-0.617	-1.190
H12	-0.883	1.760	0.101

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5302	1.5234	1.4384	1.1109	2.1837	2.1700	2.1882	2.1647	2.1759	2.1639	1.9547
C2	1.5302		2.5415	2.4475	2.1607	1.1030	1.1013	1.1018	3.4908	2.8182	2.7870	2.5608
C3	1.5234	2.5415		2.3671	2.1534	3.4993	2.7962	2.8215	1.0996	1.1004	1.1013	3.2112
O4	1.4384	2.4475	2.3671		2.0918	2.7349	2.7029	3.4069	2.5891	3.3417	2.6352	0.9710
H5	1.1109	2.1607	2.1534	2.0918		2.5077	3.0794	2.5147	2.4941	2.4958	3.0732	2.3446
H6	2.1837	1.1030	3.4993	2.7349	2.5077		1.7843	1.7780	4.3292	3.8264	3.7958	2.4305
H7	2.1700	1.1013	2.7962	2.7029	3.0794	1.7843		1.7899	3.7906	3.1802	2.5891	2.9080
H8	2.1882	1.1018	2.8215	3.4069	2.5147	1.7780	1.7899		3.8304	2.6517	3.1656	3.5782
H9	2.1647	3.4908	1.0996	2.5891	2.4941	4.3292	3.7906	3.8304		1.7871	1.7826	3.4895
H10	2.1759	2.8182	1.1004	3.3417	2.4958	3.8264	3.1802	2.6517	1.7871		1.7891	4.0831
H11	2.1639	2.7870	1.1013	2.6352	3.0732	3.7958	2.5891	3.1656	1.7826	1.7891		3.5111
H12	1.9547	2.5608	3.2112	0.9710	2.3446	2.4305	2.9080	3.5782	3.4895	4.0831	3.5111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.010	C1	C2	H7	110.032
C1	C2	H8	111.441	C1	C3	H9	110.188
C1	C3	H10	111.027	C1	C3	H11	110.018
C1	O4	H12	106.837	C2	C1	C3	112.670
C2	C1	O4	111.030	C2	C1	H5	108.754
C3	C1	O4	106.068	C3	C1	H5	108.642
O4	C1	H5	109.608	H6	C2	H7	108.088
H6	C2	H8	107.492	H7	C2	H8	108.666
H9	C3	H10	108.654	H9	C3	H11	108.184
H10	C3	H11	108.701

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

using model chemistry: PBEPBE/6-311G**

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	-0.048
2	C	-0.326
3	C	-0.314
4	O	-0.359
5	H	0.111
6	H	0.107
7	H	0.124
8	H	0.115
9	H	0.129
10	H	0.114
11	H	0.121
12	H	0.227

	x	y	z	Total
	-1.127	-0.607	0.805	1.512
CHELPG
AIM
ESP

	x	y	z
x	6.789	-0.128	-0.051
y	-0.128	6.305	0.000
z	-0.051	0.000	5.713

<r²>	89.908
(<r²>)^1/2	9.482

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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