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	hartrees
Energy at 0K	-194.363228
Energy at 298.15K	-194.372184
Nuclear repulsion energy	135.065147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3700	18.08
2	A	3124	3005	22.94
3	A	3118	2998	46.61
4	A	3110	2991	5.08
5	A	3095	2977	32.00
6	A	3042	2926	13.00
7	A	3027	2911	22.48
8	A	2968	2854	52.90
9	A	1501	1444	6.78
10	A	1490	1433	5.07
11	A	1480	1423	2.52
12	A	1475	1418	0.67
13	A	1424	1369	23.21
14	A	1404	1350	20.69
15	A	1384	1331	2.50
16	A	1370	1318	9.82
17	A	1278	1228	49.50
18	A	1186	1140	37.09
19	A	1161	1116	23.58
20	A	1090	1048	23.49
21	A	970	933	41.40
22	A	946	910	1.69
23	A	924	889	0.34
24	A	828	796	3.77
25	A	478	460	6.07
26	A	413	397	10.46
27	A	358	344	2.23
28	A	288	277	97.40
29	A	259	249	4.78
30	A	218	210	5.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.041	0.362
C2	-1.187	-0.785	-0.102
C3	1.325	-0.543	-0.089
O4	-0.055	1.366	-0.162
H5	-0.005	0.085	1.460
H6	-2.129	-0.338	0.228
H7	-1.203	-0.847	-1.192
H8	-1.144	-1.798	0.303
H9	2.151	0.084	0.247
H10	1.464	-1.547	0.316
H11	1.361	-0.600	-1.179
H12	-0.895	1.755	0.093

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5203	1.5147	1.4257	1.0997	2.1685	2.1574	2.1679	2.1527	2.1588	2.1515	1.9525
C2	1.5203		2.5239	2.4312	2.1436	1.0934	1.0919	1.0922	3.4673	2.7903	2.7720	2.5636
C3	1.5147	2.5239		2.3564	2.1365	3.4745	2.7752	2.7973	1.0903	1.0912	1.0919	3.1999
O4	1.4257	2.4312	2.3564		2.0678	2.7123	2.6969	3.3784	2.5838	3.3193	2.6269	0.9603
H5	1.0997	2.1436	2.1365	2.0678		2.4913	3.0559	2.4867	2.4745	2.4760	3.0496	2.3337
H6	2.1685	1.0934	3.4745	2.7123	2.4913		1.7700	1.7631	4.3009	3.7920	3.7715	2.4330
H7	2.1574	1.0919	2.7752	2.6969	3.0559	1.7700		1.7730	3.7669	3.1433	2.5756	2.9178
H8	2.1679	1.0922	2.7973	3.3784	2.4867	1.7631	1.7730		3.7954	2.6203	3.1468	3.5677
H9	2.1527	3.4673	1.0903	2.5838	2.4745	4.3009	3.7669	3.7954		1.7711	1.7681	3.4772
H10	2.1588	2.7903	1.0912	3.3193	2.4760	3.7920	3.1433	2.6203	1.7711		1.7725	4.0634
H11	2.1515	2.7720	1.0919	2.6269	3.0496	3.7715	2.5756	3.1468	1.7681	1.7725		3.4998
H12	1.9525	2.5636	3.1999	0.9603	2.3337	2.4330	2.9178	3.5677	3.4772	4.0634	3.4998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.072	C1	C2	H7	110.285
C1	C2	H8	111.098	C1	C3	H9	110.388
C1	C3	H10	110.824	C1	C3	H11	110.204
C1	O4	H12	108.248	C2	C1	C3	112.527
C2	C1	O4	111.186	C2	C1	H5	108.741
C3	C1	O4	106.483	C3	C1	H5	108.572
O4	C1	H5	109.252	H6	C2	H7	108.186
H6	C2	H8	107.548	H7	C2	H8	108.541
H9	C3	H10	108.551	H9	C3	H11	108.234
H10	C3	H11	108.568

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

using model chemistry: B3PW91/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	0.110
2	C	-0.267
3	C	-0.259
4	O	-0.341
5	H	0.054
6	H	0.076
7	H	0.094
8	H	0.080
9	H	0.097
10	H	0.080
11	H	0.088
12	H	0.189

	x	y	z	Total
	-1.103	-0.692	0.804	1.530
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	88.791
(<r²>)^1/2	9.423

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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