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	hartrees
Energy at 0K	-194.382890
Energy at 298.15K	-194.391876
Nuclear repulsion energy	135.341778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3880	3722	19.98
2	A	3142	3014	22.71
3	A	3135	3007	46.09
4	A	3128	3000	4.51
5	A	3113	2986	31.69
6	A	3058	2933	12.24
7	A	3043	2919	21.43
8	A	2985	2863	52.76
9	A	1509	1447	6.69
10	A	1498	1436	5.03
11	A	1487	1426	2.90
12	A	1482	1421	0.61
13	A	1433	1375	24.19
14	A	1412	1354	21.57
15	A	1391	1334	2.76
16	A	1378	1322	9.72
17	A	1285	1232	51.09
18	A	1196	1147	41.72
19	A	1170	1123	20.47
20	A	1098	1053	24.05
21	A	982	942	39.37
22	A	952	913	1.36
23	A	928	891	0.38
24	A	837	802	3.49
25	A	481	461	6.16
26	A	415	398	10.67
27	A	360	345	2.24
28	A	290	278	98.07
29	A	262	251	4.86
30	A	221	212	5.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.042	0.362
C2	-1.184	-0.785	-0.102
C3	1.323	-0.540	-0.089
O4	-0.056	1.362	-0.162
H5	-0.005	0.086	1.459
H6	-2.125	-0.339	0.227
H7	-1.198	-0.846	-1.191
H8	-1.138	-1.797	0.302
H9	2.148	0.087	0.246
H10	1.462	-1.543	0.316
H11	1.356	-0.598	-1.177
H12	-0.895	1.749	0.091

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5178	1.5122	1.4212	1.0984	2.1650	2.1535	2.1645	2.1493	2.1553	2.1476	1.9476
C2	1.5178		2.5182	2.4252	2.1406	1.0921	1.0906	1.0909	3.4608	2.7837	2.7645	2.5575
C3	1.5122	2.5182		2.3510	2.1335	3.4680	2.7677	2.7907	1.0890	1.0899	1.0907	3.1931
O4	1.4212	2.4252	2.3510		2.0640	2.7064	2.6898	3.3710	2.5788	3.3124	2.6205	0.9581
H5	1.0984	2.1406	2.1335	2.0640		2.4882	3.0515	2.4828	2.4714	2.4720	3.0450	2.3306
H6	2.1650	1.0921	3.4680	2.7064	2.4882		1.7683	1.7615	4.2939	3.7845	3.7628	2.4275
H7	2.1535	1.0906	2.7677	2.6898	3.0515	1.7683		1.7712	3.7583	3.1355	2.5661	2.9102
H8	2.1645	1.0909	2.7907	3.3710	2.4828	1.7615	1.7712		3.7880	2.6128	3.1387	3.5606
H9	2.1493	3.4608	1.0890	2.5788	2.4714	4.2939	3.7583	3.7880		1.7695	1.7663	3.4709
H10	2.1553	2.7837	1.0899	3.3124	2.4720	3.7845	3.1355	2.6128	1.7695		1.7708	4.0553
H11	2.1476	2.7645	1.0907	2.6205	3.0450	3.7628	2.5661	3.1387	1.7663	1.7708		3.4910
H12	1.9476	2.5575	3.1931	0.9581	2.3306	2.4275	2.9102	3.5606	3.4709	4.0553	3.4910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.054	C1	C2	H7	110.222
C1	C2	H8	111.085	C1	C3	H9	110.373
C1	C3	H10	110.805	C1	C3	H11	110.139
C1	O4	H12	108.309	C2	C1	C3	112.422
C2	C1	O4	111.172	C2	C1	H5	108.757
C3	C1	O4	106.499	C3	C1	H5	108.580
O4	C1	H5	109.337	H6	C2	H7	108.212
H6	C2	H8	107.592	H7	C2	H8	108.571
H9	C3	H10	108.599	H9	C3	H11	108.258
H10	C3	H11	108.599

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

using model chemistry: mPW1PW91/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	0.115
2	C	-0.253
3	C	-0.245
4	O	-0.337
5	H	0.047
6	H	0.071
7	H	0.090
8	H	0.076
9	H	0.091
10	H	0.076
11	H	0.084
12	H	0.186

	x	y	z	Total
	-1.107	-0.686	0.803	1.530
CHELPG
AIM
ESP

	x	y	z
x	6.769	-0.107	-0.041
y	-0.107	6.323	0.000
z	-0.041	0.000	5.747

<r²>	88.469
(<r²>)^1/2	9.406

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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