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	hartrees
Energy at 0K	-194.273811
Energy at 298.15K	-194.282892
HF Energy	-194.273811
Nuclear repulsion energy	135.224623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3710	22.33
2	A	3161	3011	19.82
3	A	3149	2999	32.21
4	A	3142	2992	7.12
5	A	3129	2980	26.57
6	A	3064	2918	10.83
7	A	3049	2904	15.42
8	A	3009	2866	56.70
9	A	1513	1441	4.66
10	A	1502	1430	3.52
11	A	1489	1418	2.87
12	A	1484	1413	0.57
13	A	1440	1371	23.26
14	A	1410	1343	21.59
15	A	1392	1326	4.35
16	A	1377	1311	12.07
17	A	1289	1227	59.64
18	A	1209	1152	48.14
19	A	1179	1123	7.06
20	A	1103	1050	22.89
21	A	998	950	28.56
22	A	951	905	0.87
23	A	922	878	0.22
24	A	844	804	2.03
25	A	482	459	6.91
26	A	420	400	12.24
27	A	365	348	10.52
28	A	349	333	94.87
29	A	276	263	1.17
30	A	228	218	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.049	0.367
C2	-1.192	-0.775	-0.103
C3	1.317	-0.555	-0.088
O4	-0.042	1.358	-0.170
H5	-0.007	0.088	1.467
H6	-2.133	-0.319	0.223
H7	-1.197	-0.830	-1.195
H8	-1.153	-1.790	0.301
H9	2.151	0.065	0.248
H10	1.440	-1.563	0.316
H11	1.342	-0.607	-1.180
H12	-0.855	1.775	0.122

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5239	1.5177	1.4149	1.1014	2.1693	2.1557	2.1726	2.1534	2.1616	2.1497	1.9413
C2	1.5239		2.5186	2.4242	2.1480	1.0947	1.0935	1.0935	3.4645	2.7791	2.7587	2.5815
C3	1.5177	2.5186		2.3477	2.1407	3.4712	2.7610	2.7890	1.0918	1.0926	1.0935	3.1918
O4	1.4149	2.4242	2.3477		2.0723	2.7086	2.6785	3.3718	2.5794	3.3109	2.6071	0.9592
H5	1.1014	2.1480	2.1407	2.0723		2.4961	3.0573	2.4903	2.4786	2.4784	3.0510	2.3183
H6	2.1693	1.0947	3.4712	2.7086	2.4961		1.7740	1.7692	4.3003	3.7837	3.7582	2.4545
H7	2.1557	1.0935	2.7610	2.6785	3.0573	1.7740		1.7781	3.7539	3.1264	2.5494	2.9389
H8	2.1726	1.0935	2.7890	3.3718	2.4903	1.7692	1.7781		3.7896	2.6031	3.1336	3.5820
H9	2.1534	3.4645	1.0918	2.5794	2.4786	4.3003	3.7539	3.7896		1.7775	1.7726	3.4602
H10	2.1616	2.7791	1.0926	3.3109	2.4784	3.7837	3.1264	2.6031	1.7775		1.7775	4.0549
H11	2.1497	2.7587	1.0935	2.6071	3.0510	3.7582	2.5494	3.1336	1.7726	1.7775		3.4921
H12	1.9413	2.5815	3.1918	0.9592	2.3183	2.4545	2.9389	3.5820	3.4602	4.0549	3.4921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.806	C1	C2	H7	109.798
C1	C2	H8	111.143	C1	C3	H9	110.148
C1	C3	H10	110.750	C1	C3	H11	109.754
C1	O4	H12	108.176	C2	C1	C3	111.793
C2	C1	O4	111.098	C2	C1	H5	108.742
C3	C1	O4	106.309	C3	C1	H5	108.596
O4	C1	H5	110.264	H6	C2	H7	108.326
H6	C2	H8	107.903	H7	C2	H8	108.785
H9	C3	H10	108.924	H9	C3	H11	108.419
H10	C3	H11	108.797

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

using model chemistry: M06-2X/6-31G(2df,p)

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	0.144
2	C	-0.423
3	C	-0.398
4	O	-0.492
5	H	0.080
6	H	0.118
7	H	0.137
8	H	0.129
9	H	0.140
10	H	0.123
11	H	0.134
12	H	0.306

	x	y	z	Total
	-1.105	-0.614	0.721	1.456
CHELPG
AIM
ESP

	x	y	z
x	6.061	-0.168	-0.047
y	-0.168	5.737	-0.018
z	-0.047	-0.018	5.241

<r²>	88.351
(<r²>)^1/2	9.400

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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