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	hartrees
Energy at 0K	-194.118839
Energy at 298.15K	-194.127892
HF Energy	-193.930146
Nuclear repulsion energy	134.699398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3574	9.40
2	A	3174	3013	24.55
3	A	3168	3007	53.62
4	A	3160	3000	2.72
5	A	3142	2982	34.12
6	A	3089	2932	11.17
7	A	3072	2916	21.70
8	A	3017	2863	64.12
9	A	1560	1480	5.15
10	A	1548	1469	3.95
11	A	1538	1460	0.85
12	A	1533	1455	0.89
13	A	1475	1400	19.28
14	A	1458	1384	18.00
15	A	1433	1361	0.45
16	A	1413	1341	18.11
17	A	1310	1244	56.83
18	A	1220	1158	31.50
19	A	1188	1128	20.37
20	A	1113	1057	24.21
21	A	991	941	39.81
22	A	972	923	3.15
23	A	951	903	0.20
24	A	841	798	3.79
25	A	489	464	8.38
26	A	418	397	9.92
27	A	365	346	2.19
28	A	321	304	119.58
29	A	276	262	1.63
30	A	231	219	4.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.045	0.365
C2	-1.208	-0.764	-0.104
C3	1.315	-0.572	-0.088
O4	-0.023	1.366	-0.170
H5	-0.007	0.082	1.466
H6	-2.143	-0.293	0.222
H7	-1.217	-0.821	-1.196
H8	-1.188	-1.781	0.301
H9	2.155	0.039	0.252
H10	1.429	-1.582	0.315
H11	1.347	-0.623	-1.180
H12	-0.835	1.796	0.131

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5282	1.5208	1.4253	1.1017	2.1746	2.1609	2.1796	2.1574	2.1652	2.1550	1.9548
C2	1.5282		2.5307	2.4380	2.1501	1.0958	1.0938	1.0945	3.4761	2.7923	2.7759	2.5978
C3	1.5208	2.5307		2.3562	2.1423	3.4828	2.7755	2.8073	1.0926	1.0936	1.0938	3.2062
O4	1.4253	2.4380	2.3562		2.0797	2.7198	2.6943	3.3881	2.5854	3.3215	2.6174	0.9671
H5	1.1017	2.1501	2.1423	2.0797		2.5000	3.0605	2.4946	2.4799	2.4809	3.0545	2.3255
H6	2.1746	1.0958	3.4828	2.7198	2.5000		1.7735	1.7689	4.3107	3.7977	3.7749	2.4665
H7	2.1609	1.0938	2.7755	2.6943	3.0605	1.7735		1.7785	3.7694	3.1404	2.5717	2.9590
H8	2.1796	1.0945	2.8073	3.3881	2.4946	1.7689	1.7785		3.8069	2.6244	3.1561	3.5984
H9	2.1574	3.4761	1.0926	2.5854	2.4799	4.3107	3.7694	3.8069		1.7775	1.7725	3.4708
H10	2.1652	2.7923	1.0936	3.3215	2.4809	3.7977	3.1404	2.6244	1.7775		1.7780	4.0709
H11	2.1550	2.7759	1.0938	2.6174	3.0545	3.7749	2.5717	3.1561	1.7725	1.7780		3.5116
H12	1.9548	2.5978	3.2062	0.9671	2.3255	2.4665	2.9590	3.5984	3.4708	4.0709	3.5116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.861	C1	C2	H7	109.898
C1	C2	H8	111.343	C1	C3	H9	110.201
C1	C3	H10	110.768	C1	C3	H11	109.944
C1	O4	H12	108.056	C2	C1	C3	112.200
C2	C1	O4	111.224	C2	C1	H5	108.596
C3	C1	O4	106.173	C3	C1	H5	108.486
O4	C1	H5	110.113	H6	C2	H7	108.189
H6	C2	H8	107.727	H7	C2	H8	108.728
H9	C3	H10	108.794	H9	C3	H11	108.326
H10	C3	H11	108.752

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

using model chemistry: B2PLYP/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	0.138
2	C	-0.472
3	C	-0.455
4	O	-0.644
5	H	0.120
6	H	0.138
7	H	0.161
8	H	0.149
9	H	0.164
10	H	0.145
11	H	0.158
12	H	0.397

	x	y	z	Total
	-1.180	-0.665	0.854	1.601
CHELPG
AIM
ESP

	x	y	z
x	5.701	-0.187	-0.074
y	-0.187	5.496	-0.050
z	-0.074	-0.050	4.930

<r²>	89.064
(<r²>)^1/2	9.437

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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