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	hartrees
Energy at 0K	-194.293551
Energy at 298.15K	-194.302585
HF Energy	-194.293551
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3646	12.62
2	A	3167	3004	24.95
3	A	3160	2998	56.89
4	A	3154	2992	0.50
5	A	3137	2976	34.47
6	A	3077	2918	12.74
7	A	3063	2905	24.20
8	A	3004	2850	68.70
9	A	1544	1465	6.30
10	A	1534	1455	4.10
11	A	1521	1442	2.35
12	A	1516	1438	0.39
13	A	1467	1391	22.57
14	A	1445	1370	23.29
15	A	1423	1350	0.89
16	A	1399	1327	21.16
17	A	1308	1241	63.39
18	A	1217	1155	48.17
19	A	1191	1130	11.46
20	A	1111	1054	25.55
21	A	1001	949	35.71
22	A	967	917	0.76
23	A	943	895	0.38
24	A	843	800	2.30
25	A	489	464	8.69
26	A	423	401	9.24
27	A	371	352	1.19
28	A	320	304	126.05
29	A	268	254	1.20
30	A	221	209	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.049	0.363
C2	-1.203	-0.769	-0.103
C3	1.317	-0.565	-0.087
O4	-0.032	1.363	-0.171
H5	-0.006	0.090	1.465
H6	-2.142	-0.304	0.223
H7	-1.212	-0.831	-1.196
H8	-1.174	-1.785	0.307
H9	2.156	0.050	0.251
H10	1.433	-1.574	0.322
H11	1.350	-0.622	-1.180
H12	-0.842	1.787	0.131

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5281	1.5205	1.4186	1.1028	2.1761	2.1630	2.1785	2.1578	2.1651	2.1572	1.9457
C2	1.5281		2.5283	2.4333	2.1510	1.0970	1.0954	1.0957	3.4753	2.7887	2.7749	2.5917
C3	1.5205	2.5283		2.3544	2.1423	3.4825	2.7747	2.8014	1.0939	1.0949	1.0953	3.2004
O4	1.4186	2.4333	2.3544		2.0731	2.7176	2.6946	3.3823	2.5857	3.3188	2.6210	0.9632
H5	1.1028	2.1510	2.1423	2.0731		2.5018	3.0636	2.4936	2.4800	2.4795	3.0571	2.3155
H6	2.1761	1.0970	3.4825	2.7176	2.5018		1.7762	1.7710	4.3123	3.7951	3.7765	2.4635
H7	2.1630	1.0954	2.7747	2.6946	3.0636	1.7762		1.7805	3.7705	3.1391	2.5709	2.9585
H8	2.1785	1.0957	2.8014	3.3823	2.4936	1.7710	1.7805		3.8023	2.6155	3.1517	3.5913
H9	2.1578	3.4753	1.0939	2.5857	2.4800	4.3123	3.7705	3.8023		1.7794	1.7752	3.4670
H10	2.1651	2.7887	1.0949	3.3188	2.4795	3.7951	3.1391	2.6155	1.7794		1.7801	4.0634
H11	2.1572	2.7749	1.0953	2.6210	3.0571	3.7765	2.5709	3.1517	1.7752	1.7801		3.5114
H12	1.9457	2.5917	3.2004	0.9632	2.3155	2.4635	2.9585	3.5913	3.4670	4.0634	3.5114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.916	C1	C2	H7	109.974
C1	C2	H8	111.186	C1	C3	H9	110.182
C1	C3	H10	110.696	C1	C3	H11	110.042
C1	O4	H12	108.027	C2	C1	C3	112.055
C2	C1	O4	111.281	C2	C1	H5	108.612
C3	C1	O4	106.409	C3	C1	H5	108.449
O4	C1	H5	109.983	H6	C2	H7	108.224
H6	C2	H8	107.746	H7	C2	H8	108.700
H9	C3	H10	108.773	H9	C3	H11	108.364
H10	C3	H11	108.729

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

using model chemistry: wB97X-D/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	0.116
2	C	-0.510
3	C	-0.494
4	O	-0.638
5	H	0.132
6	H	0.151
7	H	0.174
8	H	0.162
9	H	0.179
10	H	0.157
11	H	0.170
12	H	0.402

	x	y	z	Total
	-1.187	-0.650	0.858	1.602
CHELPG
AIM
ESP

	x	y	z
x	5.747	-0.174	-0.070
y	-0.174	5.497	-0.042
z	-0.070	-0.042	5.010

<r²>	88.717
(<r²>)^1/2	9.419

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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