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	hartrees
Energy at 0K	-193.290022
Energy at 298.15K	-193.299013
Nuclear repulsion energy	133.498540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3461	3340	2.55
2	A	3137	3027	21.75
3	A	3136	3026	45.64
4	A	3127	3017	4.18
5	A	3104	2995	28.50
6	A	3063	2956	9.01
7	A	3043	2936	20.55
8	A	2988	2883	57.42
9	A	1578	1522	8.95
10	A	1562	1507	6.45
11	A	1555	1500	0.33
12	A	1547	1492	1.71
13	A	1464	1413	9.02
14	A	1447	1396	7.49
15	A	1440	1390	21.73
16	A	1397	1348	10.87
17	A	1302	1256	47.08
18	A	1213	1171	32.71
19	A	1166	1125	14.02
20	A	1096	1057	23.35
21	A	983	949	0.82
22	A	955	921	0.87
23	A	945	912	41.40
24	A	814	785	3.07
25	A	465	448	7.56
26	A	389	376	9.78
27	A	360	347	1.24
28	A	326	315	130.11
29	A	264	254	1.92
30	A	224	216	3.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.028	0.389
C2	-1.236	-0.739	-0.111
C3	1.303	-0.611	-0.094
O4	0.025	1.386	-0.166
H5	-0.009	0.051	1.490
H6	-2.161	-0.263	0.240
H7	-1.238	-0.738	-1.206
H8	-1.227	-1.773	0.249
H9	2.152	-0.007	0.239
H10	1.405	-1.628	0.295
H11	1.305	-0.637	-1.188
H12	-0.822	1.833	0.107

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5368	1.5303	1.4672	1.1017	2.1838	2.1582	2.1829	2.1591	2.1750	2.1530	2.0026
C2	1.5368		2.5423	2.4715	2.1663	1.0975	1.0946	1.0952	3.4839	2.8168	2.7618	2.6136
C3	1.5303	2.5423		2.3715	2.1605	3.4970	2.7762	2.8054	1.0937	1.0944	1.0945	3.2443
O4	1.4672	2.4715	2.3715		2.1274	2.7679	2.6815	3.4235	2.5747	3.3472	2.6031	0.9959
H5	1.1017	2.1663	2.1605	2.1274		2.5082	3.0660	2.5201	2.4977	2.4995	3.0615	2.3979
H6	2.1838	1.0975	3.4970	2.7679	2.5082		1.7799	1.7755	4.3204	3.8190	3.7670	2.4901
H7	2.1582	1.0946	2.7762	2.6815	3.0660	1.7799		1.7850	3.7568	3.1672	2.5448	2.9166
H8	2.1829	1.0952	2.8054	3.4235	2.5201	1.7755	1.7850		3.8129	2.6370	3.1253	3.6312
H9	2.1591	3.4839	1.0937	2.5747	2.4977	4.3204	3.7568	3.8129		1.7855	1.7752	3.5000
H10	2.1750	2.8168	1.0944	3.3472	2.4995	3.8190	3.1672	2.6370	1.7855		1.7869	4.1202
H11	2.1530	2.7618	1.0945	2.6031	3.0615	3.7670	2.5448	3.1253	1.7752	1.7869		3.5074
H12	2.0026	2.6136	3.2443	0.9959	2.3979	2.4901	2.9166	3.6312	3.5000	4.1202	3.5074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.885	C1	C2	H7	109.046
C1	C2	H8	110.957	C1	C3	H9	109.614
C1	C3	H10	110.830	C1	C3	H11	109.090
C1	O4	H12	107.234	C2	C1	C3	111.969
C2	C1	O4	110.701	C2	C1	H5	109.271
C3	C1	O4	104.564	C3	C1	H5	109.258
O4	C1	H5	111.015	H6	C2	H7	108.570
H6	C2	H8	108.135	H7	C2	H8	109.200
H9	C3	H10	109.379	H9	C3	H11	108.445
H10	C3	H11	109.444

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	0.002	0.499
2	C	-0.562	-0.484
3	C	-0.535	-0.451
4	O	-0.547	-0.636
5	H	0.171	-0.035
6	H	0.176	0.107
7	H	0.202	0.134
8	H	0.186	0.119
9	H	0.203	0.126
10	H	0.178	0.103
11	H	0.199	0.137
12	H	0.327	0.380

	x	y	z	Total
	-1.282	-0.624	0.854	1.662
CHELPG
AIM
ESP	-1.272	-0.641	0.845	1.656

	x	y	z
x	5.213	0.236	0.000
y	0.236	5.027	0.000
z	0.000	0.000	5.043

<r²>	89.983
(<r²>)^1/2	9.486

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

using model chemistry: B3LYP/3-21G

States and conformations

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