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	hartrees
Energy at 0K	-194.266081
Energy at 298.15K	-194.274957
Nuclear repulsion energy	133.333464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3622	1.80
2	A	3054	3030	28.13
3	A	3048	3024	56.91
4	A	3039	3016	7.15
5	A	3020	2997	38.35
6	A	2976	2954	13.09
7	A	2958	2935	25.66
8	A	2875	2853	70.33
9	A	1488	1477	3.23
10	A	1475	1464	3.44
11	A	1466	1455	0.88
12	A	1460	1449	0.76
13	A	1398	1387	12.77
14	A	1384	1373	15.32
15	A	1364	1354	0.49
16	A	1343	1333	19.64
17	A	1252	1242	49.29
18	A	1155	1146	23.95
19	A	1124	1115	23.64
20	A	1055	1047	18.69
21	A	928	921	15.21
22	A	919	912	33.48
23	A	905	898	1.38
24	A	794	788	4.20
25	A	468	465	6.82
26	A	400	397	8.73
27	A	350	347	2.79
28	A	310	307	101.57
29	A	262	260	1.89
30	A	220	219	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.039	0.369
C2	-1.222	-0.770	-0.105
C3	1.331	-0.576	-0.089
O4	-0.023	1.384	-0.168
H5	-0.007	0.078	1.479
H6	-2.163	-0.297	0.227
H7	-1.239	-0.829	-1.205
H8	-1.206	-1.795	0.301
H9	2.175	0.046	0.246
H10	1.457	-1.589	0.323
H11	1.365	-0.637	-1.189
H12	-0.863	1.790	0.124

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5413	1.5346	1.4489	1.1116	2.1945	2.1838	2.1967	2.1771	2.1840	2.1775	1.9679
C2	1.5413		2.5606	2.4662	2.1695	1.1038	1.1017	1.1026	3.5113	2.8335	2.8078	2.5947
C3	1.5346	2.5606		2.3834	2.1630	3.5190	2.8134	2.8420	1.1004	1.1013	1.1019	3.2331
O4	1.4489	2.4662	2.3834		2.1028	2.7497	2.7299	3.4245	2.6065	3.3573	2.6557	0.9773
H5	1.1116	2.1695	2.1630	2.1028		2.5212	3.0901	2.5171	2.5068	2.5020	3.0844	2.3453
H6	2.1945	1.1038	3.5190	2.7497	2.5212		1.7852	1.7786	4.3512	3.8440	3.8161	2.4605
H7	2.1838	1.1017	2.8134	2.7299	3.0901	1.7852		1.7895	3.8114	3.1903	2.6109	2.9606
H8	2.1967	1.1026	2.8420	3.4245	2.5171	1.7786	1.7895		3.8503	2.6708	3.1891	3.6053
H9	2.1771	3.5113	1.1004	2.6065	2.5068	4.3512	3.8114	3.8503		1.7877	1.7836	3.5049
H10	2.1840	2.8335	1.1013	3.3573	2.5020	3.8440	3.1903	2.6708	1.7877		1.7888	4.1032
H11	2.1775	2.8078	1.1019	2.6557	3.0844	3.8161	2.6109	3.1891	1.7836	1.7888		3.5460
H12	1.9679	2.5947	3.2331	0.9773	2.3453	2.4605	2.9606	3.6053	3.5049	4.1032	3.5460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.045	C1	C2	H7	110.328
C1	C2	H8	111.294	C1	C3	H9	110.336
C1	C3	H10	110.826	C1	C3	H11	110.280
C1	O4	H12	106.792	C2	C1	C3	112.706
C2	C1	O4	111.093	C2	C1	H5	108.650
C3	C1	O4	106.007	C3	C1	H5	108.597
O4	C1	H5	109.723	H6	C2	H7	108.078
H6	C2	H8	107.434	H7	C2	H8	108.540
H9	C3	H10	108.583	H9	C3	H11	108.175
H10	C3	H11	108.569

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

using model chemistry: BLYP/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
1	C	0.173
2	C	-0.287
3	C	-0.273
4	O	-0.506
5	H	0.057
6	H	0.077
7	H	0.102
8	H	0.088
9	H	0.101
10	H	0.085
11	H	0.099
12	H	0.284

	x	y	z	Total
	-1.091	-0.599	0.774	1.465
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	90.593
(<r²>)^1/2	9.518

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

using model chemistry: BLYP/6-31G**

States and conformations

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