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	hartrees
Energy at 0K	-193.149972
Energy at 298.15K	-193.159222
Nuclear repulsion energy	135.260221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4174	3801	43.64
2	A	3253	2962	45.21
3	A	3246	2956	89.02
4	A	3236	2947	0.88
5	A	3222	2934	51.14
6	A	3173	2889	13.69
7	A	3159	2876	33.68
8	A	3138	2858	55.67
9	A	1605	1462	4.83
10	A	1596	1454	3.84
11	A	1585	1443	4.17
12	A	1578	1437	0.24
13	A	1546	1408	22.58
14	A	1526	1390	21.58
15	A	1496	1363	0.68
16	A	1480	1348	11.81
17	A	1379	1256	75.70
18	A	1285	1170	42.52
19	A	1250	1138	17.12
20	A	1167	1062	22.97
21	A	1056	962	43.87
22	A	1015	924	0.21
23	A	994	905	0.19
24	A	877	799	3.83
25	A	516	470	7.81
26	A	445	405	9.67
27	A	389	354	1.80
28	A	315	287	115.38
29	A	284	259	4.70
30	A	232	211	6.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.045	0.358
C2	-1.191	-0.785	-0.101
C3	1.330	-0.541	-0.088
O4	-0.061	1.358	-0.165
H5	-0.007	0.097	1.452
H6	-2.130	-0.333	0.227
H7	-1.209	-0.859	-1.189
H8	-1.143	-1.792	0.317
H9	2.153	0.083	0.258
H10	1.461	-1.545	0.318
H11	1.375	-0.596	-1.176
H12	-0.862	1.775	0.102

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5240	1.5191	1.4143	1.0949	2.1685	2.1625	2.1651	2.1542	2.1588	2.1563	1.9506
C2	1.5240		2.5328	2.4237	2.1427	1.0923	1.0907	1.0911	3.4734	2.7900	2.7880	2.5897
C3	1.5191	2.5328		2.3551	2.1369	3.4802	2.7859	2.8010	1.0891	1.0908	1.0906	3.1952
O4	1.4143	2.4237	2.3551		2.0505	2.7007	2.6983	3.3653	2.5894	3.3129	2.6267	0.9424
H5	1.0949	2.1427	2.1369	2.0505		2.4879	3.0548	2.4794	2.4684	2.4776	3.0488	2.3167
H6	2.1685	1.0923	3.4802	2.7007	2.4879		1.7688	1.7631	4.3030	3.7905	3.7838	2.4634
H7	2.1625	1.0907	2.7859	2.6983	3.0548	1.7688		1.7732	3.7794	3.1418	2.5970	2.9540
H8	2.1651	1.0911	2.8010	3.3653	2.4794	1.7631	1.7732		3.7927	2.6157	3.1623	3.5848
H9	2.1542	3.4734	1.0891	2.5894	2.4684	4.3030	3.7794	3.7927		1.7702	1.7671	3.4613
H10	2.1588	2.7900	1.0908	3.3129	2.4776	3.7905	3.1418	2.6157	1.7702		1.7724	4.0582
H11	2.1563	2.7880	1.0906	2.6267	3.0488	3.7838	2.5970	3.1623	1.7671	1.7724		3.5014
H12	1.9506	2.5897	3.1952	0.9424	2.3167	2.4634	2.9540	3.5848	3.4613	4.0582	3.5014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.885	C1	C2	H7	110.499
C1	C2	H8	110.685	C1	C3	H9	110.276
C1	C3	H10	110.541	C1	C3	H11	110.355
C1	O4	H12	110.113	C2	C1	C3	112.675
C2	C1	O4	111.101	C2	C1	H5	108.694
C3	C1	O4	106.758	C3	C1	H5	108.578
O4	C1	H5	108.945	H6	C2	H7	108.245
H6	C2	H8	107.708	H7	C2	H8	108.726
H9	C3	H10	108.595	H9	C3	H11	108.329
H10	C3	H11	108.684

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

using model chemistry: HF/aug-cc-pVDZ

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	0.172
2	C	0.427
3	C	0.449
4	O	-0.715
5	H	-0.169
6	H	-0.114
7	H	0.004
8	H	-0.041
9	H	-0.061
10	H	-0.019
11	H	-0.020
12	H	0.087

	x	y	z	Total
	-1.139	-0.809	0.948	1.688
CHELPG
AIM
ESP

	x	y	z
x	6.639	-0.075	-0.019
y	-0.075	6.328	-0.009
z	-0.019	-0.009	5.785

<r²>	89.000
(<r²>)^1/2	9.434

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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