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	hartrees
Energy at 0K	-194.315978
Energy at 298.15K	-194.324902
HF Energy	-194.315978
Nuclear repulsion energy	134.167210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3683	8.96
2	A	3069	3025	28.80
3	A	3062	3018	58.97
4	A	3053	3009	7.55
5	A	3038	2994	40.23
6	A	2989	2946	15.30
7	A	2972	2929	28.02
8	A	2907	2865	64.43
9	A	1484	1462	6.96
10	A	1472	1451	4.26
11	A	1461	1440	1.38
12	A	1457	1436	0.83
13	A	1399	1379	14.16
14	A	1385	1365	20.98
15	A	1366	1346	0.52
16	A	1348	1329	16.85
17	A	1257	1239	42.01
18	A	1162	1146	22.73
19	A	1128	1111	27.67
20	A	1065	1049	23.26
21	A	934	920	7.82
22	A	926	913	44.20
23	A	914	901	3.13
24	A	799	787	7.42
25	A	476	469	6.50
26	A	409	403	11.37
27	A	362	357	1.35
28	A	294	290	107.20
29	A	264	260	4.27
30	A	220	217	5.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.039	0.365
C2	-1.190	-0.796	-0.104
C3	1.334	-0.542	-0.091
O4	-0.060	1.381	-0.161
H5	-0.006	0.081	1.469
H6	-2.138	-0.355	0.232
H7	-1.206	-0.853	-1.198
H8	-1.136	-1.814	0.300
H9	2.163	0.088	0.247
H10	1.472	-1.550	0.318
H11	1.367	-0.601	-1.185
H12	-0.920	1.749	0.084

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5290	1.5223	1.4435	1.1046	2.1804	2.1678	2.1759	2.1638	2.1640	2.1613	1.9642
C2	1.5290		2.5367	2.4533	2.1547	1.0979	1.0962	1.0968	3.4849	2.7985	2.7829	2.5662
C3	1.5223	2.5367		2.3770	2.1485	3.4918	2.7886	2.8061	1.0946	1.0957	1.0961	3.2194
O4	1.4435	2.4533	2.3770		2.0853	2.7359	2.7168	3.4033	2.6042	3.3419	2.6485	0.9668
H5	1.1046	2.1547	2.1485	2.0853		2.5026	3.0700	2.4974	2.4892	2.4836	3.0644	2.3529
H6	2.1804	1.0979	3.4918	2.7359	2.5026		1.7782	1.7709	4.3233	3.8032	3.7884	2.4358
H7	2.1678	1.0962	2.7886	2.7168	3.0700	1.7782		1.7813	3.7848	3.1554	2.5856	2.9150
H8	2.1759	1.0968	2.8061	3.4033	2.4974	1.7709	1.7813		3.8087	2.6219	3.1534	3.5767
H9	2.1638	3.4849	1.0946	2.6042	2.4892	4.3233	3.7848	3.8087		1.7787	1.7770	3.5060
H10	2.1640	2.7985	1.0957	3.3419	2.4836	3.8032	3.1554	2.6219	1.7787		1.7802	4.0818
H11	2.1613	2.7829	1.0961	2.6485	3.0644	3.7884	2.5856	3.1534	1.7770	1.7802		3.5162
H12	1.9642	2.5662	3.2194	0.9668	2.3529	2.4358	2.9150	3.5767	3.5060	4.0818	3.5162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.140	C1	C2	H7	110.246
C1	C2	H8	110.856	C1	C3	H9	110.493
C1	C3	H10	110.440	C1	C3	H11	110.201
C1	O4	H12	107.508	C2	C1	C3	112.476
C2	C1	O4	111.216	C2	C1	H5	108.730
C3	C1	O4	106.511	C3	C1	H5	108.704
O4	C1	H5	109.123	H6	C2	H7	108.275
H6	C2	H8	107.591	H7	C2	H8	108.633
H9	C3	H10	108.606	H9	C3	H11	108.418
H10	C3	H11	108.624

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

using model chemistry: B97D3/TZVP

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	0.028
2	C	-0.357
3	C	-0.296
4	O	-0.363
5	H	0.091
6	H	0.104
7	H	0.116
8	H	0.102
9	H	0.120
10	H	0.097
11	H	0.105
12	H	0.253

	x	y	z	Total
	-1.166	-0.842	0.830	1.660
CHELPG
AIM
ESP

	x	y	z
x	6.936	-0.104	-0.034
y	-0.104	6.551	-0.027
z	-0.034	-0.027	5.965

<r²>	89.959
(<r²>)^1/2	9.485

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

using model chemistry: B97D3/TZVP

States and conformations

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