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	hartrees
Energy at 0K	-194.321036
Energy at 298.15K	-194.329912
Nuclear repulsion energy	133.402189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3662	6.77
2	A	3032	3020	30.26
3	A	3025	3013	62.27
4	A	3016	3005	8.04
5	A	2999	2987	41.19
6	A	2961	2950	14.19
7	A	2944	2933	27.35
8	A	2874	2863	63.36
9	A	1475	1469	6.48
10	A	1460	1455	6.21
11	A	1453	1448	1.08
12	A	1447	1441	1.40
13	A	1387	1381	14.33
14	A	1372	1367	20.00
15	A	1356	1351	2.18
16	A	1333	1328	13.08
17	A	1251	1246	46.98
18	A	1148	1143	21.59
19	A	1113	1109	22.52
20	A	1053	1049	19.96
21	A	923	919	1.47
22	A	910	907	37.46
23	A	902	899	15.25
24	A	787	784	5.58
25	A	469	467	6.79
26	A	401	400	10.21
27	A	351	350	2.68
28	A	305	304	101.22
29	A	256	255	1.79
30	A	217	216	2.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.034	0.369
C2	-1.224	-0.768	-0.105
C3	1.331	-0.576	-0.090
O4	-0.022	1.384	-0.167
H5	-0.006	0.080	1.476
H6	-2.159	-0.296	0.236
H7	-1.246	-0.814	-1.204
H8	-1.207	-1.796	0.290
H9	2.170	0.046	0.250
H10	1.459	-1.590	0.316
H11	1.366	-0.629	-1.188
H12	-0.857	1.792	0.121

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5400	1.5328	1.4526	1.1080	2.1899	2.1795	2.1948	2.1714	2.1828	2.1730	1.9722
C2	1.5400		2.5623	2.4659	2.1682	1.1017	1.0998	1.1009	3.5083	2.8374	2.8100	2.5965
C3	1.5328	2.5623		2.3833	2.1611	3.5163	2.8178	2.8417	1.0983	1.0995	1.0999	3.2312
O4	1.4526	2.4659	2.3833		2.0980	2.7480	2.7208	3.4241	2.6022	3.3576	2.6495	0.9726
H5	1.1080	2.1682	2.1611	2.0980		2.5119	3.0848	2.5230	2.4982	2.5064	3.0789	2.3435
H6	2.1899	1.1017	3.5163	2.7480	2.5119		1.7821	1.7765	4.3424	3.8430	3.8157	2.4638
H7	2.1795	1.0998	2.8178	2.7208	3.0848	1.7821		1.7881	3.8110	3.1984	2.6181	2.9490
H8	2.1948	1.1009	2.8417	3.4241	2.5230	1.7765	1.7881		3.8471	2.6744	3.1881	3.6089
H9	2.1714	3.5083	1.0983	2.6022	2.4982	4.3424	3.8110	3.8471		1.7850	1.7806	3.4970
H10	2.1828	2.8374	1.0995	3.3576	2.5064	3.8430	3.1984	2.6744	1.7850		1.7869	4.1038
H11	2.1730	2.8100	1.0999	2.6495	3.0789	3.8157	2.6181	3.1881	1.7806	1.7869		3.5373
H12	1.9722	2.5965	3.2312	0.9726	2.3435	2.4638	2.9490	3.6089	3.4970	4.1038	3.5373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.898	C1	C2	H7	110.190
C1	C2	H8	111.336	C1	C3	H9	110.139
C1	C3	H10	110.967	C1	C3	H11	110.171
C1	O4	H12	107.153	C2	C1	C3	112.993
C2	C1	O4	110.938	C2	C1	H5	108.838
C3	C1	O4	105.911	C3	C1	H5	108.776
O4	C1	H5	109.296	H6	C2	H7	108.094
H6	C2	H8	107.527	H7	C2	H8	108.685
H9	C3	H10	108.623	H9	C3	H11	108.196
H10	C3	H11	108.677

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

using model chemistry: BLYP/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	0.006
2	C	-0.275
3	C	-0.264
4	O	-0.374
5	H	0.091
6	H	0.088
7	H	0.104
8	H	0.095
9	H	0.109
10	H	0.094
11	H	0.102
12	H	0.223

	x	y	z	Total
	-1.103	-0.612	0.859	1.527
CHELPG
AIM
ESP

	x	y	z
x	6.806	-0.140	-0.058
y	-0.140	6.365	0.005
z	-0.058	0.005	5.708

<r²>	90.968
(<r²>)^1/2	9.538

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

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

States and conformations

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