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	hartrees
Energy at 0K	-37.699140
Energy at 298.15K	-37.708053
Nuclear repulsion energy	78.009083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3555	5.33
2	A	3099	3020	46.28
3	A	3089	3010	84.82
4	A	3079	3001	4.56
5	A	3060	2982	52.24
6	A	2998	2921	18.02
7	A	2980	2904	34.35
8	A	2958	2882	65.96
9	A	1527	1488	10.18
10	A	1514	1476	6.30
11	A	1508	1469	0.43
12	A	1499	1461	2.09
13	A	1439	1402	12.37
14	A	1424	1388	25.30
15	A	1401	1365	5.69
16	A	1368	1333	17.62
17	A	1258	1226	33.04
18	A	1192	1162	32.67
19	A	1147	1117	24.01
20	A	1084	1056	36.31
21	A	961	937	0.02
22	A	942	918	5.74
23	A	937	913	45.07
24	A	802	782	9.81
25	A	468	456	8.69
26	A	397	386	14.98
27	A	355	346	3.30
28	A	298	290	151.87
29	A	250	243	1.01
30	A	204	198	5.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.027	0.379
C2	-1.165	-0.855	-0.101
C3	1.383	-0.479	-0.087
O4	-0.116	1.398	-0.173
H5	-0.007	0.090	1.482
H6	-2.130	-0.452	0.241
H7	-1.180	-0.899	-1.198
H8	-1.074	-1.878	0.290
H9	2.171	0.204	0.250
H10	1.583	-1.480	0.319
H11	1.414	-0.529	-1.183
H12	-0.982	1.784	0.077

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5450	1.5375	1.4834	1.1043	2.1957	2.1812	2.1928	2.1739	2.1809	2.1746	2.0394
C2	1.5450		2.5756	2.4868	2.1777	1.1002	1.0975	1.0989	3.5178	2.8500	2.8163	2.6517
C3	1.5375	2.5756		2.4039	2.1721	3.5282	2.8244	2.8517	1.0959	1.0982	1.0973	3.2778
O4	1.4834	2.4868	2.4039		2.1124	2.7662	2.7311	3.4446	2.6147	3.3783	2.6603	0.9810
H5	1.1043	2.1777	2.1721	2.1124		2.5183	3.0880	2.5363	2.5050	2.5193	3.0832	2.4069
H6	2.1957	1.1002	3.5282	2.7662	2.5183		1.7810	1.7754	4.3508	3.8540	3.8207	2.5189
H7	2.1812	1.0975	2.8244	2.7311	3.0880	1.7810		1.7841	3.8131	3.2055	2.6209	2.9774
H8	2.1928	1.0989	2.8517	3.4446	2.5363	1.7754	1.7841		3.8551	2.6869	3.1905	3.6695
H9	2.1739	3.5178	1.0959	2.6147	2.5050	4.3508	3.8131	3.8551		1.7841	1.7780	3.5315
H10	2.1809	2.8500	1.0982	3.3783	2.5193	3.8540	3.2055	2.6869	1.7841		1.7854	4.1586
H11	2.1746	2.8163	1.0973	2.6603	3.0832	3.8207	2.6209	3.1905	1.7780	1.7854		3.5616
H12	2.0394	2.6517	3.2778	0.9810	2.4069	2.5189	2.9774	3.6695	3.5315	4.1586	3.5616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.098	C1	C2	H7	110.118
C1	C2	H8	110.943	C1	C3	H9	110.153
C1	C3	H10	110.567	C1	C3	H11	110.123
C1	O4	H12	110.016	C2	C1	C3	113.352
C2	C1	O4	110.386	C2	C1	H5	109.442
C3	C1	O4	105.438	C3	C1	H5	109.520
O4	C1	H5	108.549	H6	C2	H7	108.270
H6	C2	H8	107.671	H7	C2	H8	108.644
H9	C3	H10	108.804	H9	C3	H11	108.325
H10	C3	H11	108.817

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

using model chemistry: B3LYP/CEP-121G

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	0.137
2	C	-0.504
3	C	-0.465
4	O	-0.486
5	H	0.113
6	H	0.136
7	H	0.158
8	H	0.141
9	H	0.162
10	H	0.132
11	H	0.150
12	H	0.325

	x	y	z	Total
	-1.310	-1.119	1.061	2.023
CHELPG
AIM
ESP

	x	y	z
x	6.498	-0.188	-0.070
y	-0.188	6.225	-0.094
z	-0.070	-0.094	5.576

<r²>	79.075
(<r²>)^1/2	8.892

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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