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	hartrees
Energy at 0K	-194.373069
Energy at 298.15K	-194.382059
HF Energy	-194.373069
Nuclear repulsion energy	135.212746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3730	20.73
2	A	3143	3005	23.91
3	A	3136	2998	54.68
4	A	3130	2992	0.53
5	A	3117	2980	33.37
6	A	3057	2922	13.89
7	A	3045	2911	22.41
8	A	2997	2865	54.40
9	A	1513	1446	7.00
10	A	1503	1437	4.42
11	A	1490	1424	3.20
12	A	1485	1420	0.55
13	A	1437	1374	23.03
14	A	1416	1353	23.77
15	A	1397	1336	1.61
16	A	1377	1317	12.21
17	A	1289	1232	52.96
18	A	1200	1147	46.67
19	A	1174	1123	14.24
20	A	1099	1051	23.86
21	A	986	942	40.88
22	A	956	914	0.55
23	A	932	891	0.31
24	A	835	798	3.00
25	A	486	465	6.61
26	A	422	403	9.29
27	A	370	354	1.11
28	A	290	277	103.82
29	A	257	246	4.28
30	A	211	201	4.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.047	0.361
C2	-1.187	-0.785	-0.102
C3	1.322	-0.546	-0.087
O4	-0.055	1.362	-0.169
H5	-0.007	0.090	1.457
H6	-2.127	-0.334	0.222
H7	-1.196	-0.851	-1.191
H8	-1.141	-1.795	0.310
H9	2.149	0.077	0.251
H10	1.450	-1.549	0.320
H11	1.357	-0.604	-1.176
H12	-0.864	1.779	0.124

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5226	1.5160	1.4181	1.0975	2.1663	2.1552	2.1679	2.1507	2.1568	2.1499	1.9499
C2	1.5226		2.5203	2.4284	2.1421	1.0919	1.0908	1.0908	3.4632	2.7780	2.7669	2.5942
C3	1.5160	2.5203		2.3544	2.1346	3.4694	2.7657	2.7898	1.0891	1.0900	1.0907	3.1986
O4	1.4181	2.4284	2.3544		2.0649	2.7063	2.6912	3.3723	2.5850	3.3135	2.6210	0.9567
H5	1.0975	2.1421	2.1346	2.0649		2.4898	3.0510	2.4808	2.4701	2.4707	3.0452	2.3160
H6	2.1663	1.0919	3.4694	2.7063	2.4898		1.7693	1.7641	4.2955	3.7794	3.7633	2.4634
H7	2.1552	1.0908	2.7657	2.6912	3.0510	1.7693		1.7731	3.7581	3.1259	2.5642	2.9587
H8	2.1679	1.0908	2.7898	3.3723	2.4808	1.7641	1.7731		3.7853	2.6033	3.1406	3.5888
H9	2.1507	3.4632	1.0891	2.5850	2.4701	4.2955	3.7581	3.7853		1.7709	1.7683	3.4628
H10	2.1568	2.7780	1.0900	3.3135	2.4707	3.7794	3.1259	2.6033	1.7709		1.7721	4.0586
H11	2.1499	2.7669	1.0907	2.6210	3.0452	3.7633	2.5642	3.1406	1.7683	1.7721		3.5071
H12	1.9499	2.5942	3.1986	0.9567	2.3160	2.4634	2.9587	3.5888	3.4628	4.0586	3.5071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.831	C1	C2	H7	110.016
C1	C2	H8	111.025	C1	C3	H9	110.216
C1	C3	H10	110.651	C1	C3	H11	110.059
C1	O4	H12	108.830	C2	C1	C3	112.084
C2	C1	O4	111.285	C2	C1	H5	108.601
C3	C1	O4	106.678	C3	C1	H5	108.459
O4	C1	H5	109.676	H6	C2	H7	108.314
H6	C2	H8	107.839	H7	C2	H8	108.731
H9	C3	H10	108.718	H9	C3	H11	108.434
H10	C3	H11	108.710

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

using model chemistry: wB97X-D/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	0.102
2	C	-0.276
3	C	-0.261
4	O	-0.335
5	H	0.064
6	H	0.079
7	H	0.095
8	H	0.082
9	H	0.098
10	H	0.079
11	H	0.088
12	H	0.184

	x	y	z	Total
	-1.108	-0.695	0.836	1.552
CHELPG
AIM
ESP

	x	y	z
x	6.735	-0.106	-0.044
y	-0.106	6.310	-0.003
z	-0.044	-0.003	5.772

<r²>	88.621
(<r²>)^1/2	9.414

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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