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	hartrees
Energy at 0K	-194.114327
Energy at 298.15K	-194.123158
Nuclear repulsion energy	134.123046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3672	6.31
2	A	3073	3042	20.95
3	A	3065	3033	35.03
4	A	3056	3025	9.58
5	A	3039	3008	29.20
6	A	2983	2952	12.53
7	A	2964	2934	20.89
8	A	2874	2845	63.28
9	A	1460	1445	4.38
10	A	1448	1433	4.56
11	A	1437	1422	2.67
12	A	1431	1416	0.73
13	A	1382	1368	22.18
14	A	1356	1342	14.00
15	A	1335	1322	3.04
16	A	1325	1311	12.80
17	A	1245	1232	43.33
18	A	1149	1137	30.76
19	A	1127	1116	23.44
20	A	1061	1050	20.88
21	A	940	931	34.08
22	A	916	907	3.53
23	A	891	882	0.34
24	A	808	800	3.59
25	A	462	458	4.90
26	A	398	394	9.27
27	A	345	342	2.36
28	A	296	293	89.69
29	A	254	252	2.39
30	A	211	209	4.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.044	0.367
C2	-1.204	-0.775	-0.104
C3	1.327	-0.560	-0.091
O4	-0.035	1.375	-0.160
H5	-0.005	0.076	1.479
H6	-2.151	-0.317	0.233
H7	-1.222	-0.830	-1.205
H8	-1.172	-1.801	0.298
H9	2.168	0.072	0.235
H10	1.463	-1.569	0.328
H11	1.354	-0.628	-1.191
H12	-0.902	1.745	0.074

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5318	1.5261	1.4324	1.1132	2.1867	2.1748	2.1881	2.1698	2.1763	2.1694	1.9486
C2	1.5318		2.5403	2.4480	2.1607	1.1041	1.1025	1.1027	3.4930	2.8158	2.7838	2.5441
C3	1.5261	2.5403		2.3671	2.1547	3.5011	2.7946	2.8178	1.1007	1.1012	1.1024	3.2104
O4	1.4324	2.4480	2.3671		2.0924	2.7372	2.7130	3.4048	2.5898	3.3392	2.6468	0.9712
H5	1.1132	2.1607	2.1547	2.0924		2.5125	3.0832	2.5063	2.5035	2.4870	3.0777	2.3594
H6	2.1867	1.1041	3.5011	2.7372	2.5125		1.7870	1.7790	4.3357	3.8253	3.7960	2.4155
H7	2.1748	1.1025	2.7946	2.7130	3.0832	1.7870		1.7903	3.7913	3.1782	2.5840	2.8924
H8	2.1881	1.1027	2.8178	3.4048	2.5063	1.7790	1.7903		3.8299	2.6454	3.1588	3.5635
H9	2.1698	3.4930	1.1007	2.5898	2.5035	4.3357	3.7913	3.8299		1.7884	1.7845	3.4998
H10	2.1763	2.8158	1.1012	3.3392	2.4870	3.8253	3.1782	2.6454	1.7884		1.7897	4.0791
H11	2.1694	2.7838	1.1024	2.6468	3.0777	3.7960	2.5840	3.1588	1.7845	1.7897		3.5104
H12	1.9486	2.5441	3.2104	0.9712	2.3594	2.4155	2.8924	3.5635	3.4998	4.0791	3.5104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.071	C1	C2	H7	110.231
C1	C2	H8	111.268	C1	C3	H9	110.338
C1	C3	H10	110.820	C1	C3	H11	110.201
C1	O4	H12	106.755	C2	C1	C3	112.353
C2	C1	O4	111.306	C2	C1	H5	108.519
C3	C1	O4	106.240	C3	C1	H5	108.437
O4	C1	H5	109.931	H6	C2	H7	108.157
H6	C2	H8	107.440	H7	C2	H8	108.558
H9	C3	H10	108.617	H9	C3	H11	108.186
H10	C3	H11	108.610

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.118
2	C	-0.423
3	C	-0.396
4	O	-0.404
5	H	0.072
6	H	0.114
7	H	0.133
8	H	0.125
9	H	0.134
10	H	0.122
11	H	0.130
12	H	0.275

	x	y	z	Total
	-1.066	-0.576	0.634	1.368
CHELPG
AIM
ESP

	x	y	z
x	6.365	-0.164	-0.044
y	-0.164	6.009	-0.024
z	-0.044	-0.024	5.359

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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