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	hartrees
Energy at 0K	-194.184652
Energy at 298.15K	-194.193480
HF Energy	-194.184652
Nuclear repulsion energy	134.241452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3669	10.98
2	A	3058	3021	20.96
3	A	3050	3013	39.17
4	A	3041	3004	8.31
5	A	3028	2991	30.64
6	A	2975	2939	13.15
7	A	2959	2923	21.87
8	A	2888	2853	54.57
9	A	1455	1438	7.54
10	A	1445	1427	5.35
11	A	1434	1416	2.52
12	A	1429	1412	0.66
13	A	1375	1358	23.04
14	A	1357	1341	19.53
15	A	1338	1322	2.76
16	A	1321	1305	9.20
17	A	1238	1223	41.71
18	A	1146	1132	25.76
19	A	1117	1103	29.58
20	A	1058	1045	21.91
21	A	932	920	39.36
22	A	917	906	5.97
23	A	896	885	0.28
24	A	804	795	5.65
25	A	466	460	5.42
26	A	401	397	10.40
27	A	350	346	2.33
28	A	282	278	88.57
29	A	253	250	7.07
30	A	215	212	5.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.046	0.362
C2	-1.202	-0.780	-0.103
C3	1.323	-0.563	-0.087
O4	-0.039	1.374	-0.169
H5	-0.007	0.084	1.469
H6	-2.145	-0.319	0.226
H7	-1.214	-0.843	-1.200
H8	-1.168	-1.799	0.307
H9	2.163	0.055	0.256
H10	1.444	-1.576	0.318
H11	1.360	-0.617	-1.184
H12	-0.855	1.803	0.126

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5306	1.5234	1.4306	1.1076	2.1809	2.1688	2.1845	2.1652	2.1709	2.1625	1.9688
C2	1.5306		2.5341	2.4482	2.1546	1.1002	1.0988	1.0993	3.4852	2.7941	2.7851	2.6161
C3	1.5234	2.5341		2.3689	2.1465	3.4909	2.7844	2.8090	1.0974	1.0978	1.0989	3.2227
O4	1.4306	2.4482	2.3689		2.0847	2.7309	2.7128	3.4013	2.6020	3.3368	2.6364	0.9678
H5	1.1076	2.1546	2.1465	2.0847		2.5058	3.0718	2.4983	2.4863	2.4862	3.0653	2.3407
H6	2.1809	1.1002	3.4909	2.7309	2.5058		1.7816	1.7753	4.3247	3.8034	3.7897	2.4859
H7	2.1688	1.0988	2.7844	2.7128	3.0718	1.7816		1.7852	3.7854	3.1467	2.5838	2.9816
H8	2.1845	1.0993	2.8090	3.4013	2.4983	1.7753	1.7852		3.8125	2.6210	3.1642	3.6204
H9	2.1652	3.4852	1.0974	2.6020	2.4863	4.3247	3.7854	3.8125		1.7831	1.7803	3.4904
H10	2.1709	2.7941	1.0978	3.3368	2.4862	3.8034	3.1467	2.6210	1.7831		1.7841	4.0909
H11	2.1625	2.7851	1.0989	2.6364	3.0653	3.7897	2.5838	3.1642	1.7803	1.7841		3.5322
H12	1.9688	2.6161	3.2227	0.9678	2.3407	2.4859	2.9816	3.6204	3.4904	4.0909	3.5322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.933	C1	C2	H7	110.060
C1	C2	H8	111.277	C1	C3	H9	110.361
C1	C3	H10	110.785	C1	C3	H11	110.056
C1	O4	H12	108.812	C2	C1	C3	112.153
C2	C1	O4	111.495	C2	C1	H5	108.448
C3	C1	O4	106.586	C3	C1	H5	108.312
O4	C1	H5	109.786	H6	C2	H7	108.222
H6	C2	H8	107.637	H7	C2	H8	108.611
H9	C3	H10	108.641	H9	C3	H11	108.312
H10	C3	H11	108.623

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.126
2	C	-0.249
3	C	-0.230
4	O	-0.319
5	H	0.044
6	H	0.065
7	H	0.084
8	H	0.067
9	H	0.088
10	H	0.070
11	H	0.075
12	H	0.178

	x	y	z	Total
	-1.095	-0.722	0.762	1.517
CHELPG
AIM
ESP

	x	y	z
x	7.296	-0.099	-0.033
y	-0.099	6.858	-0.006
z	-0.033	-0.006	6.190

<r²>	89.885
(<r²>)^1/2	9.481

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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