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	hartrees
Energy at 0K	-194.353310
Energy at 298.15K	-194.362302
Nuclear repulsion energy	134.403315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3582	6.02
2	A	3134	3002	27.07
3	A	3128	2996	58.37
4	A	3120	2989	4.07
5	A	3101	2971	37.10
6	A	3056	2928	11.94
7	A	3038	2911	24.88
8	A	2971	2846	68.18
9	A	1540	1475	4.42
10	A	1528	1464	4.04
11	A	1518	1454	1.05
12	A	1512	1449	0.92
13	A	1455	1394	17.59
14	A	1438	1378	17.65
15	A	1416	1357	0.39
16	A	1395	1337	20.45
17	A	1296	1242	57.72
18	A	1201	1151	32.94
19	A	1175	1125	20.68
20	A	1096	1050	22.84
21	A	976	935	41.49
22	A	958	918	2.98
23	A	939	899	0.18
24	A	828	793	3.24
25	A	483	463	7.66
26	A	414	397	9.51
27	A	360	345	2.09
28	A	317	304	116.02
29	A	269	257	1.43
30	A	224	214	4.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.042	0.365
C2	-1.205	-0.774	-0.103
C3	1.326	-0.560	-0.089
O4	-0.036	1.370	-0.166
H5	-0.006	0.084	1.468
H6	-2.145	-0.312	0.226
H7	-1.220	-0.833	-1.198
H8	-1.178	-1.793	0.301
H9	2.161	0.064	0.245
H10	1.457	-1.567	0.321
H11	1.360	-0.620	-1.183
H12	-0.876	1.771	0.108

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5302	1.5240	1.4311	1.1039	2.1802	2.1685	2.1819	2.1627	2.1701	2.1626	1.9561
C2	1.5302		2.5403	2.4427	2.1550	1.0980	1.0959	1.0964	3.4863	2.8100	2.7865	2.5749
C3	1.5240	2.5403		2.3639	2.1481	3.4943	2.7910	2.8182	1.0945	1.0954	1.0959	3.2128
O4	1.4311	2.4427	2.3639		2.0798	2.7258	2.7058	3.3947	2.5889	3.3312	2.6349	0.9699
H5	1.1039	2.1550	2.1481	2.0798		2.5050	3.0698	2.5014	2.4887	2.4868	3.0638	2.3348
H6	2.1802	1.0980	3.4943	2.7258	2.5050		1.7760	1.7699	4.3225	3.8157	3.7896	2.4422
H7	2.1685	1.0959	2.7910	2.7058	3.0698	1.7760		1.7801	3.7842	3.1644	2.5887	2.9338
H8	2.1819	1.0964	2.8182	3.3947	2.5014	1.7699	1.7801		3.8210	2.6446	3.1646	3.5816
H9	2.1627	3.4863	1.0945	2.5889	2.4887	4.3225	3.7842	3.8210		1.7789	1.7742	3.4862
H10	2.1701	2.8100	1.0954	3.3312	2.4868	3.8157	3.1644	2.6446	1.7789		1.7798	4.0783
H11	2.1626	2.7865	1.0959	2.6349	3.0638	3.7896	2.5887	3.1646	1.7742	1.7798		3.5186
H12	1.9561	2.5749	3.2128	0.9699	2.3348	2.4422	2.9338	3.5816	3.4862	4.0783	3.5186

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.038	C1	C2	H7	110.231
C1	C2	H8	111.268	C1	C3	H9	110.293
C1	C3	H10	110.823	C1	C3	H11	110.201
C1	O4	H12	107.561	C2	C1	C3	112.557
C2	C1	O4	111.105	C2	C1	H5	108.719
C3	C1	O4	106.208	C3	C1	H5	108.601
O4	C1	H5	109.584	H6	C2	H7	108.093
H6	C2	H8	107.520	H7	C2	H8	108.578
H9	C3	H10	108.645	H9	C3	H11	108.187
H10	C3	H11	108.623

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

using model chemistry: B3LYPultrafine/6-31G*

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	0.146
2	C	-0.455
3	C	-0.439
4	O	-0.621
5	H	0.110
6	H	0.131
7	H	0.155
8	H	0.142
9	H	0.157
10	H	0.138
11	H	0.152
12	H	0.385

	x	y	z	Total
	-1.161	-0.645	0.816	1.559
CHELPG
AIM
ESP

	x	y	z
x	5.816	-0.191	-0.073
y	-0.191	5.575	-0.043
z	-0.073	-0.043	4.989

<r²>	89.361
(<r²>)^1/2	9.453

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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