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	hartrees
Energy at 0K	-194.447119
Energy at 298.15K	-194.456069
HF Energy	-194.447119
Nuclear repulsion energy	134.733089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3685	18.13
2	A	3111	2994	24.53
3	A	3104	2988	52.61
4	A	3096	2980	4.26
5	A	3082	2967	34.22
6	A	3037	2923	12.48
7	A	3022	2909	23.34
8	A	2968	2857	51.62
9	A	1509	1452	6.98
10	A	1498	1442	4.84
11	A	1488	1432	1.57
12	A	1484	1428	0.84
13	A	1427	1373	16.95
14	A	1413	1360	21.57
15	A	1395	1343	0.98
16	A	1377	1325	11.24
17	A	1277	1229	48.74
18	A	1186	1142	28.80
19	A	1156	1113	25.96
20	A	1085	1044	22.43
21	A	960	924	47.49
22	A	949	914	4.50
23	A	932	897	0.11
24	A	820	790	4.68
25	A	483	465	6.25
26	A	415	399	9.76
27	A	363	350	1.91
28	A	286	275	96.89
29	A	260	250	7.59
30	A	219	211	6.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.045	0.360
C2	-1.194	-0.787	-0.102
C3	1.327	-0.551	-0.087
O4	-0.053	1.369	-0.167
H5	-0.007	0.087	1.457
H6	-2.134	-0.336	0.224
H7	-1.208	-0.854	-1.191
H8	-1.152	-1.798	0.308
H9	2.155	0.070	0.254
H10	1.456	-1.555	0.317
H11	1.366	-0.606	-1.176
H12	-0.862	1.798	0.121

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5273	1.5209	1.4266	1.0984	2.1724	2.1617	2.1745	2.1572	2.1635	2.1555	1.9688
C2	1.5273		2.5320	2.4406	2.1454	1.0927	1.0911	1.0915	3.4753	2.7907	2.7823	2.6164
C3	1.5209	2.5320		2.3659	2.1381	3.4814	2.7814	2.8036	1.0897	1.0904	1.0911	3.2176
O4	1.4266	2.4406	2.3659		2.0705	2.7183	2.7061	3.3862	2.5967	3.3266	2.6328	0.9601
H5	1.0984	2.1454	2.1381	2.0705		2.4941	3.0560	2.4868	2.4749	2.4778	3.0497	2.3334
H6	2.1724	1.0927	3.4814	2.7183	2.4941		1.7688	1.7630	4.3083	3.7927	3.7795	2.4863
H7	2.1617	1.0911	2.7814	2.7061	3.0560	1.7688		1.7725	3.7751	3.1404	2.5862	2.9792
H8	2.1745	1.0915	2.8036	3.3862	2.4868	1.7630	1.7725		3.7991	2.6200	3.1575	3.6129
H9	2.1572	3.4753	1.0897	2.5967	2.4749	4.3083	3.7751	3.7991		1.7704	1.7673	3.4797
H10	2.1635	2.7907	1.0904	3.3266	2.4778	3.7927	3.1404	2.6200	1.7704		1.7716	4.0816
H11	2.1555	2.7823	1.0911	2.6328	3.0497	3.7795	2.5862	3.1575	1.7673	1.7716		3.5252
H12	1.9688	2.6164	3.2176	0.9601	2.3334	2.4863	2.9792	3.6129	3.4797	4.0816	3.5252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.942	C1	C2	H7	110.179
C1	C2	H8	111.178	C1	C3	H9	110.357
C1	C3	H10	110.814	C1	C3	H11	110.136
C1	O4	H12	109.608	C2	C1	C3	112.333
C2	C1	O4	111.379	C2	C1	H5	108.489
C3	C1	O4	106.732	C3	C1	H5	108.356
O4	C1	H5	109.482	H6	C2	H7	108.184
H6	C2	H8	107.647	H7	C2	H8	108.607
H9	C3	H10	108.597	H9	C3	H11	108.268
H10	C3	H11	108.602

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

using model chemistry: B3LYP/Def2TZVPP

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	0.160
2	C	-0.249
3	C	-0.234
4	O	-0.354
5	H	0.047
6	H	0.066
7	H	0.085
8	H	0.069
9	H	0.091
10	H	0.069
11	H	0.078
12	H	0.172

	x	y	z	Total
	-1.108	-0.751	0.845	1.583
CHELPG
AIM
ESP

	x	y	z
x	6.968	-0.104	-0.037
y	-0.104	6.581	-0.005
z	-0.037	-0.005	5.955

<r²>	89.469
(<r²>)^1/2	9.459

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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