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	hartrees
Energy at 0K	-36.822620
Energy at 298.15K	-36.831833
Nuclear repulsion energy	79.372550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4134	3735	26.56
2	A	3269	2953	67.85
3	A	3263	2948	109.58
4	A	3253	2939	3.40
5	A	3234	2922	64.86
6	A	3188	2880	14.92
7	A	3173	2866	49.94
8	A	3160	2855	68.42
9	A	1638	1480	4.59
10	A	1628	1471	2.69
11	A	1618	1462	2.07
12	A	1613	1458	0.45
13	A	1572	1420	18.72
14	A	1555	1404	20.06
15	A	1518	1372	1.25
16	A	1499	1354	24.95
17	A	1387	1253	90.25
18	A	1293	1168	41.70
19	A	1256	1134	12.16
20	A	1166	1054	29.83
21	A	1064	961	50.60
22	A	1018	920	0.10
23	A	1001	904	0.14
24	A	874	789	3.26
25	A	512	463	10.78
26	A	440	398	12.13
27	A	381	344	1.46
28	A	319	288	144.44
29	A	280	253	0.29
30	A	230	208	5.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.056	0.363
C2	-1.146	-0.847	-0.096
C3	1.369	-0.466	-0.081
O4	-0.128	1.362	-0.181
H5	-0.010	0.120	1.452
H6	-2.107	-0.445	0.223
H7	-1.156	-0.928	-1.180
H8	-1.049	-1.844	0.327
H9	2.155	0.203	0.253
H10	1.556	-1.454	0.333
H11	1.415	-0.531	-1.165
H12	-0.952	1.736	0.097

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5323	1.5268	1.4209	1.0916	2.1749	2.1666	2.1727	2.1585	2.1647	2.1604	1.9515
C2	1.5323		2.5433	2.4333	2.1498	1.0895	1.0869	1.0877	3.4816	2.8018	2.7927	2.5966
C3	1.5268	2.5433		2.3649	2.1442	3.4895	2.7922	2.8125	1.0858	1.0874	1.0869	3.2046
O4	1.4209	2.4333	2.3649		2.0548	2.7106	2.7016	3.3741	2.5966	3.3208	2.6325	0.9471
H5	1.0916	2.1498	2.1442	2.0548		2.4959	3.0561	2.4911	2.4766	2.4863	3.0505	2.3096
H6	2.1749	1.0895	3.4895	2.7106	2.4959		1.7619	1.7572	4.3117	3.8006	3.7865	2.4709
H7	2.1666	1.0869	2.7922	2.7016	3.0561	1.7619		1.7664	3.7815	3.1496	2.6015	2.9606
H8	2.1727	1.0877	2.8125	3.3741	2.4911	1.7572	1.7664		3.8032	2.6333	3.1653	3.5884
H9	2.1585	3.4816	1.0858	2.5966	2.4766	4.3117	3.7815	3.8032		1.7646	1.7606	3.4685
H10	2.1647	2.8018	1.0874	3.3208	2.4863	3.8006	3.1496	2.6333	1.7646		1.7659	4.0645
H11	2.1604	2.7927	1.0869	2.6325	3.0505	3.7865	2.6015	3.1653	1.7606	1.7659		3.5118
H12	1.9515	2.5966	3.2046	0.9471	2.3096	2.4709	2.9606	3.5884	3.4685	4.0645	3.5118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.979	C1	C2	H7	110.474
C1	C2	H8	110.912	C1	C3	H9	110.280
C1	C3	H10	110.676	C1	C3	H11	110.355
C1	O4	H12	109.364	C2	C1	C3	112.483
C2	C1	O4	110.911	C2	C1	H5	108.875
C3	C1	O4	106.640	C3	C1	H5	108.813
O4	C1	H5	109.039	H6	C2	H7	108.101
H6	C2	H8	107.630	H7	C2	H8	108.639
H9	C3	H10	108.591	H9	C3	H11	108.252
H10	C3	H11	108.621

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

using model chemistry: HF/CEP-121G*

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	0.247
2	C	-0.548
3	C	-0.529
4	O	-0.685
5	H	0.116
6	H	0.151
7	H	0.165
8	H	0.157
9	H	0.179
10	H	0.149
11	H	0.160
12	H	0.437

	x	y	z	Total
	-1.203	-0.874	1.051	1.821
CHELPG
AIM
ESP

	x	y	z
x	5.966	-0.113	-0.049
y	-0.113	5.636	-0.034
z	-0.049	-0.034	5.267

<r²>	77.016
(<r²>)^1/2	8.776

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

using model chemistry: HF/CEP-121G*

States and conformations

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