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	hartrees
Energy at 0K	-194.216765
Energy at 298.15K	-194.225751
HF Energy	-194.216765
Nuclear repulsion energy	135.330955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3718	19.67
2	A	3137	3015	22.31
3	A	3130	3008	45.41
4	A	3122	3001	4.36
5	A	3108	2987	31.55
6	A	3052	2933	12.40
7	A	3037	2919	21.02
8	A	2978	2862	53.59
9	A	1503	1444	7.02
10	A	1492	1434	5.15
11	A	1481	1423	3.28
12	A	1475	1418	0.57
13	A	1429	1374	25.23
14	A	1406	1352	22.28
15	A	1386	1332	3.25
16	A	1373	1320	9.44
17	A	1282	1232	51.17
18	A	1193	1147	41.47
19	A	1167	1122	20.58
20	A	1097	1054	24.18
21	A	980	942	38.59
22	A	950	913	1.44
23	A	926	890	0.40
24	A	837	804	3.68
25	A	481	462	6.09
26	A	416	400	10.75
27	A	361	347	2.26
28	A	292	281	98.33
29	A	262	252	4.39
30	A	221	212	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.042	0.362
C2	-1.182	-0.785	-0.102
C3	1.322	-0.539	-0.089
O4	-0.058	1.362	-0.162
H5	-0.005	0.085	1.461
H6	-2.125	-0.341	0.226
H7	-1.194	-0.846	-1.192
H8	-1.136	-1.799	0.302
H9	2.148	0.089	0.246
H10	1.462	-1.543	0.315
H11	1.355	-0.594	-1.179
H12	-0.899	1.747	0.088

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5172	1.5117	1.4212	1.0998	2.1658	2.1532	2.1652	2.1502	2.1560	2.1472	1.9480
C2	1.5172		2.5164	2.4247	2.1413	1.0933	1.0919	1.0920	3.4606	2.7819	2.7624	2.5556
C3	1.5117	2.5164		2.3504	2.1344	3.4678	2.7652	2.7897	1.0902	1.0910	1.0919	3.1931
O4	1.4212	2.4247	2.3504		2.0657	2.7069	2.6887	3.3718	2.5796	3.3131	2.6185	0.9590
H5	1.0998	2.1413	2.1344	2.0657		2.4900	3.0530	2.4841	2.4731	2.4738	3.0466	2.3338
H6	2.1658	1.0933	3.4678	2.7069	2.4900		1.7702	1.7635	4.2954	3.7845	3.7616	2.4258
H7	2.1532	1.0919	2.7652	2.6887	3.0530	1.7702		1.7732	3.7572	3.1328	2.5616	2.9073
H8	2.1652	1.0920	2.7897	3.3718	2.4841	1.7635	1.7732		3.7884	2.6106	3.1380	3.5606
H9	2.1502	3.4606	1.0902	2.5796	2.4731	4.2954	3.7572	3.7884		1.7715	1.7682	3.4735
H10	2.1560	2.7819	1.0910	3.3131	2.4738	3.7845	3.1328	2.6106	1.7715		1.7728	4.0566
H11	2.1472	2.7624	1.0919	2.6185	3.0466	3.7616	2.5616	3.1380	1.7682	1.7728		3.4886
H12	1.9480	2.5556	3.1931	0.9590	2.3338	2.4258	2.9073	3.5606	3.4735	4.0566	3.4886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.084	C1	C2	H7	110.164
C1	C2	H8	111.109	C1	C3	H9	110.409
C1	C3	H10	110.821	C1	C3	H11	110.068
C1	O4	H12	108.285	C2	C1	C3	112.360
C2	C1	O4	111.167	C2	C1	H5	108.770
C3	C1	O4	106.482	C3	C1	H5	108.602
O4	C1	H5	109.389	H6	C2	H7	108.210
H6	C2	H8	107.597	H7	C2	H8	108.572
H9	C3	H10	108.617	H9	C3	H11	108.255
H10	C3	H11	108.602

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.106
2	C	-0.283
3	C	-0.275
4	O	-0.337
5	H	0.055
6	H	0.081
7	H	0.098
8	H	0.085
9	H	0.102
10	H	0.084
11	H	0.092
12	H	0.191

	x	y	z	Total
	-1.109	-0.678	0.797	1.525
CHELPG
AIM
ESP

	x	y	z
x	6.821	-0.107	-0.040
y	-0.107	6.363	0.001
z	-0.040	0.001	5.798

<r²>	88.511
(<r²>)^1/2	9.408

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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