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	hartrees
Energy at 0K	-194.302368
Energy at 298.15K	-194.311396
Nuclear repulsion energy	135.028192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3618	11.12
2	A	3173	3009	23.30
3	A	3166	3002	48.48
4	A	3159	2996	4.81
5	A	3140	2978	33.08
6	A	3084	2924	12.11
7	A	3066	2908	23.06
8	A	3004	2848	66.70
9	A	1544	1464	5.80
10	A	1532	1452	4.70
11	A	1521	1442	1.70
12	A	1515	1437	0.90
13	A	1464	1388	23.21
14	A	1442	1367	21.39
15	A	1418	1345	1.26
16	A	1400	1328	18.60
17	A	1304	1236	59.61
18	A	1214	1151	45.22
19	A	1188	1127	15.91
20	A	1110	1053	25.03
21	A	997	946	34.86
22	A	964	915	1.67
23	A	940	891	0.46
24	A	845	801	2.66
25	A	485	460	8.23
26	A	417	395	10.28
27	A	361	343	2.73
28	A	320	304	119.96
29	A	273	258	1.31
30	A	228	216	4.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.045	0.364
C2	-1.197	-0.772	-0.103
C3	1.319	-0.556	-0.088
O4	-0.038	1.362	-0.166
H5	-0.006	0.086	1.466
H6	-2.138	-0.316	0.227
H7	-1.212	-0.828	-1.195
H8	-1.165	-1.789	0.299
H9	2.153	0.068	0.242
H10	1.451	-1.561	0.323
H11	1.349	-0.618	-1.180
H12	-0.873	1.762	0.108

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5232	1.5170	1.4206	1.1025	2.1739	2.1596	2.1745	2.1549	2.1636	2.1539	1.9439
C2	1.5232		2.5254	2.4290	2.1482	1.0963	1.0943	1.0945	3.4707	2.7958	2.7693	2.5626
C3	1.5170	2.5254		2.3511	2.1404	3.4797	2.7756	2.8003	1.0928	1.0936	1.0942	3.1963
O4	1.4206	2.4290	2.3511		2.0713	2.7167	2.6896	3.3791	2.5764	3.3168	2.6217	0.9654
H5	1.1025	2.1482	2.1404	2.0713		2.4983	3.0611	2.4947	2.4813	2.4783	3.0548	2.3241
H6	2.1739	1.0963	3.4797	2.7167	2.4983		1.7733	1.7670	4.3079	3.8000	3.7727	2.4354
H7	2.1596	1.0943	2.7756	2.6896	3.0611	1.7733		1.7773	3.7666	3.1513	2.5695	2.9190
H8	2.1745	1.0945	2.8003	3.3791	2.4947	1.7670	1.7773		3.8032	2.6262	3.1437	3.5681
H9	2.1549	3.4707	1.0928	2.5764	2.4813	4.3079	3.7666	3.8032		1.7764	1.7715	3.4697
H10	2.1636	2.7958	1.0936	3.3168	2.4783	3.8000	3.1513	2.6262	1.7764		1.7772	4.0606
H11	2.1539	2.7693	1.0942	2.6217	3.0548	3.7727	2.5695	3.1437	1.7715	1.7772		3.5015
H12	1.9439	2.5626	3.1963	0.9654	2.3241	2.4354	2.9190	3.5681	3.4697	4.0606	3.5015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.129	C1	C2	H7	110.111
C1	C2	H8	111.282	C1	C3	H9	110.259
C1	C3	H10	110.904	C1	C3	H11	110.098
C1	O4	H12	107.581	C2	C1	C3	112.335
C2	C1	O4	111.155	C2	C1	H5	108.735
C3	C1	O4	106.281	C3	C1	H5	108.560
O4	C1	H5	109.713	H6	C2	H7	108.103
H6	C2	H8	107.520	H7	C2	H8	108.583
H9	C3	H10	108.677	H9	C3	H11	108.189
H10	C3	H11	108.647

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

using model chemistry: mPW1PW91/6-31G*

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	0.097
2	C	-0.531
3	C	-0.513
4	O	-0.634
5	H	0.142
6	H	0.159
7	H	0.181
8	H	0.170
9	H	0.185
10	H	0.165
11	H	0.178
12	H	0.402

	x	y	z	Total
	-1.182	-0.645	0.831	1.582
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>	88.515
(<r²>)^1/2	9.408

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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