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	hartrees
Energy at 0K	-193.032370
Energy at 298.15K	-193.041268
Nuclear repulsion energy	132.954385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3340	3309	5.48
2	A	3079	3051	21.50
3	A	3075	3047	34.63
4	A	3065	3037	8.01
5	A	3041	3014	27.15
6	A	2995	2968	9.68
7	A	2972	2945	19.46
8	A	2894	2868	63.70
9	A	1531	1517	9.88
10	A	1513	1500	7.64
11	A	1506	1492	0.43
12	A	1497	1483	2.06
13	A	1412	1399	11.14
14	A	1398	1386	17.20
15	A	1392	1380	16.36
16	A	1349	1336	10.84
17	A	1267	1255	44.59
18	A	1177	1166	29.91
19	A	1128	1118	15.56
20	A	1070	1061	22.80
21	A	953	944	0.76
22	A	929	921	4.13
23	A	920	912	33.47
24	A	801	794	3.71
25	A	450	446	6.99
26	A	377	373	10.50
27	A	348	345	3.16
28	A	330	327	118.66
29	A	260	258	1.88
30	A	219	217	3.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.029	0.393
C2	-1.244	-0.730	-0.113
C3	1.297	-0.623	-0.095
O4	0.042	1.393	-0.165
H5	-0.009	0.042	1.506
H6	-2.174	-0.246	0.241
H7	-1.241	-0.723	-1.217
H8	-1.242	-1.774	0.245
H9	2.160	-0.023	0.237
H10	1.391	-1.650	0.297
H11	1.293	-0.649	-1.198
H12	-0.827	1.827	0.103

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5403	1.5335	1.4740	1.1132	2.1942	2.1655	2.1934	2.1683	2.1836	2.1601	1.9995
C2	1.5403		2.5432	2.4819	2.1769	1.1065	1.1036	1.1043	3.4939	2.8209	2.7597	2.5996
C3	1.5335	2.5432		2.3760	2.1710	3.5076	2.7767	2.8086	1.1025	1.1029	1.1034	3.2492
O4	1.4740	2.4819	2.3760		2.1491	2.7856	2.6884	3.4418	2.5790	3.3602	2.6076	1.0079
H5	1.1132	2.1769	2.1710	2.1491		2.5230	3.0842	2.5313	2.5142	2.5069	3.0797	2.4128
H6	2.1942	1.1065	3.5076	2.7856	2.5230		1.7952	1.7899	4.3395	3.8317	3.7748	2.4761
H7	2.1655	1.1036	2.7767	2.6884	3.0842	1.7952		1.8003	3.7642	3.1746	2.5345	2.9013
H8	2.1934	1.1043	2.8086	3.4418	2.5313	1.7899	1.8003		3.8265	2.6366	3.1261	3.6281
H9	2.1683	3.4939	1.1025	2.5790	2.5142	4.3395	3.7642	3.8265		1.8007	1.7902	3.5160
H10	2.1836	2.8209	1.1029	3.3602	2.5069	3.8317	3.1746	2.6366	1.8007		1.8022	4.1288
H11	2.1601	2.7597	1.1034	2.6076	3.0797	3.7748	2.5345	3.1261	1.7902	1.8022		3.5097
H12	1.9995	2.5996	3.2492	1.0079	2.4128	2.4761	2.9013	3.6281	3.5160	4.1288	3.5097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.930	C1	C2	H7	108.859
C1	C2	H8	110.996	C1	C3	H9	109.603
C1	C3	H10	110.780	C1	C3	H11	108.914
C1	O4	H12	105.807	C2	C1	C3	111.661
C2	C1	O4	110.824	C2	C1	H5	109.183
C3	C1	O4	104.353	C3	C1	H5	109.190
O4	C1	H5	111.570	H6	C2	H7	108.639
H6	C2	H8	108.118	H7	C2	H8	109.254
H9	C3	H10	109.469	H9	C3	H11	108.497
H10	C3	H11	109.540

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

using model chemistry: PBEPBE/3-21G

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	-0.046
2	C	-0.601
3	C	-0.576
4	O	-0.511
5	H	0.184
6	H	0.190
7	H	0.215
8	H	0.199
9	H	0.217
10	H	0.193
11	H	0.212
12	H	0.325

	x	y	z	Total
	-1.269	-0.555	0.774	1.586
CHELPG
AIM
ESP

	x	y	z
x	5.647	-0.268	-0.102
y	-0.268	5.529	-0.091
z	-0.102	-0.091	4.733

<r²>	90.390
(<r²>)^1/2	9.507

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

using model chemistry: PBEPBE/3-21G

States and conformations

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