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	hartrees
Energy at 0K	-194.271827
Energy at 298.15K	-194.280812
HF Energy	-194.015340
Nuclear repulsion energy	134.931958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3676	21.02
2	A	3136	3014	22.13
3	A	3130	3008	47.51
4	A	3122	3000	3.35
5	A	3109	2988	31.11
6	A	3055	2936	12.52
7	A	3041	2923	20.74
8	A	3001	2884	45.55
9	A	1522	1462	7.01
10	A	1510	1451	4.93
11	A	1500	1442	1.49
12	A	1496	1438	0.72
13	A	1435	1379	18.06
14	A	1421	1366	20.33
15	A	1401	1346	0.74
16	A	1382	1329	10.08
17	A	1282	1232	43.81
18	A	1197	1150	28.15
19	A	1161	1116	27.03
20	A	1094	1051	21.61
21	A	969	932	47.22
22	A	956	919	3.70
23	A	937	901	0.17
24	A	827	795	5.99
25	A	483	464	5.90
26	A	415	399	9.65
27	A	363	349	1.87
28	A	286	275	87.28
29	A	263	253	11.87
30	A	218	210	8.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.044	0.362
C2	-1.190	-0.786	-0.103
C3	1.322	-0.550	-0.088
O4	-0.052	1.367	-0.168
H5	-0.008	0.087	1.458
H6	-2.129	-0.333	0.220
H7	-1.197	-0.851	-1.190
H8	-1.147	-1.795	0.308
H9	2.150	0.069	0.253
H10	1.449	-1.554	0.315
H11	1.356	-0.603	-1.176
H12	-0.862	1.795	0.121

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5237	1.5174	1.4265	1.0963	2.1671	2.1558	2.1679	2.1524	2.1573	2.1498	1.9663
C2	1.5237		2.5231	2.4363	2.1434	1.0912	1.0898	1.0901	3.4657	2.7795	2.7690	2.6108
C3	1.5174	2.5231		2.3603	2.1363	3.4715	2.7669	2.7933	1.0883	1.0891	1.0898	3.2112
O4	1.4265	2.4363	2.3603		2.0696	2.7125	2.6982	3.3800	2.5901	3.3196	2.6227	0.9604
H5	1.0963	2.1434	2.1363	2.0696		2.4912	3.0510	2.4819	2.4717	2.4745	3.0450	2.3306
H6	2.1671	1.0912	3.4715	2.7125	2.4912		1.7679	1.7626	4.2977	3.7812	3.7639	2.4785
H7	2.1558	1.0898	2.7669	2.6982	3.0510	1.7679		1.7718	3.7595	3.1243	2.5659	2.9718
H8	2.1679	1.0901	2.7933	3.3800	2.4819	1.7626	1.7718		3.7877	2.6067	3.1448	3.6054
H9	2.1524	3.4657	1.0883	2.5901	2.4717	4.2977	3.7595	3.7877		1.7697	1.7665	3.4734
H10	2.1573	2.7795	1.0891	3.3196	2.4745	3.7812	3.1243	2.6067	1.7697		1.7706	4.0732
H11	2.1498	2.7690	1.0898	2.6227	3.0450	3.7639	2.5659	3.1448	1.7665	1.7706		3.5139
H12	1.9663	2.6108	3.2112	0.9604	2.3306	2.4785	2.9718	3.6054	3.4734	4.0732	3.5139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.858	C1	C2	H7	110.045
C1	C2	H8	110.992	C1	C3	H9	110.296
C1	C3	H10	110.649	C1	C3	H11	110.009
C1	O4	H12	109.380	C2	C1	C3	112.127
C2	C1	O4	111.301	C2	C1	H5	108.688
C3	C1	O4	106.551	C3	C1	H5	108.568
O4	C1	H5	109.543	H6	C2	H7	108.309
H6	C2	H8	107.812	H7	C2	H8	108.738
H9	C3	H10	108.729	H9	C3	H11	108.395
H10	C3	H11	108.707

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

using model chemistry: B2PLYP/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	0.500
2	C	-0.883
3	C	-0.850
4	O	-0.581
5	H	0.245
6	H	0.217
7	H	0.249
8	H	0.244
9	H	0.234
10	H	0.245
11	H	0.256
12	H	0.123

	x	y	z	Total
	-1.101	-0.864	0.871	1.648
CHELPG
AIM
ESP

	x	y	z
x	7.196	-0.065	-0.007
y	-0.065	6.899	-0.014
z	-0.007	-0.014	6.220

<r²>	89.284
(<r²>)^1/2	9.449

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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