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	hartrees
Energy at 0K	-194.366823
Energy at 298.15K	-194.375766
HF Energy	-194.366823
Nuclear repulsion energy	135.018975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3845	3711	20.20
2	A	3123	3014	21.57
3	A	3117	3008	44.28
4	A	3109	3001	4.51
5	A	3095	2987	30.64
6	A	3041	2935	12.70
7	A	3027	2921	21.64
8	A	2972	2868	49.22
9	A	1500	1448	7.14
10	A	1489	1437	5.17
11	A	1479	1427	2.45
12	A	1474	1423	0.57
13	A	1420	1371	22.07
14	A	1403	1354	20.99
15	A	1382	1334	1.61
16	A	1368	1320	9.65
17	A	1274	1229	45.76
18	A	1185	1144	36.03
19	A	1158	1117	26.38
20	A	1087	1049	22.53
21	A	968	934	43.06
22	A	946	913	1.92
23	A	924	892	0.38
24	A	827	798	4.44
25	A	478	462	5.85
26	A	413	398	10.18
27	A	359	346	2.08
28	A	282	272	91.31
29	A	257	248	8.11
30	A	216	209	7.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.046	0.359
C2	-1.189	-0.786	-0.102
C3	1.323	-0.548	-0.087
O4	-0.054	1.366	-0.168
H5	-0.007	0.089	1.457
H6	-2.130	-0.336	0.224
H7	-1.201	-0.854	-1.191
H8	-1.144	-1.797	0.310
H9	2.152	0.074	0.254
H10	1.452	-1.553	0.318
H11	1.362	-0.604	-1.176
H12	-0.865	1.788	0.123

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5229	1.5165	1.4223	1.0990	2.1688	2.1579	2.1698	2.1534	2.1592	2.1520	1.9600
C2	1.5229		2.5232	2.4338	2.1429	1.0932	1.0917	1.0920	3.4674	2.7813	2.7736	2.6045
C3	1.5165	2.5232		2.3592	2.1351	3.4736	2.7723	2.7939	1.0903	1.0909	1.0917	3.2078
O4	1.4223	2.4338	2.3592		2.0668	2.7126	2.7002	3.3791	2.5906	3.3198	2.6270	0.9595
H5	1.0990	2.1429	2.1351	2.0668		2.4914	3.0542	2.4828	2.4711	2.4739	3.0476	2.3243
H6	2.1688	1.0932	3.4736	2.7126	2.4914		1.7703	1.7644	4.3010	3.7840	3.7716	2.4742
H7	2.1579	1.0917	2.7723	2.7002	3.0542	1.7703		1.7737	3.7669	3.1313	2.5752	2.9701
H8	2.1698	1.0920	2.7939	3.3791	2.4828	1.7644	1.7737		3.7900	2.6076	3.1486	3.6006
H9	2.1534	3.4674	1.0903	2.5906	2.4711	4.3010	3.7669	3.7900		1.7717	1.7688	3.4720
H10	2.1592	2.7813	1.0909	3.3198	2.4739	3.7840	3.1313	2.6076	1.7717		1.7727	4.0703
H11	2.1520	2.7736	1.0917	2.6270	3.0476	3.7716	2.5752	3.1486	1.7688	1.7727		3.5168
H12	1.9600	2.6045	3.2078	0.9595	2.3243	2.4742	2.9701	3.6006	3.4720	4.0703	3.5168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.929	C1	C2	H7	110.159
C1	C2	H8	111.084	C1	C3	H9	110.324
C1	C3	H10	110.747	C1	C3	H11	110.127
C1	O4	H12	109.208	C2	C1	C3	112.231
C2	C1	O4	111.412	C2	C1	H5	108.551
C3	C1	O4	106.747	C3	C1	H5	108.376
O4	C1	H5	109.452	H6	C2	H7	108.240
H6	C2	H8	107.692	H7	C2	H8	108.639
H9	C3	H10	108.635	H9	C3	H11	108.318
H10	C3	H11	108.627

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

using model chemistry: B3PW91/aug-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	0.575
2	C	-0.791
3	C	-0.736
4	O	-0.571
5	H	0.184
6	H	0.179
7	H	0.217
8	H	0.211
9	H	0.192
10	H	0.212
11	H	0.224
12	H	0.104

	x	y	z	Total
	-1.100	-0.826	0.831	1.607
CHELPG
AIM
ESP

	x	y	z
x	7.230	-0.063	-0.009
y	-0.063	6.893	-0.010
z	-0.009	-0.010	6.242

<r²>	88.978
(<r²>)^1/2	9.433

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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