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	hartrees
Energy at 0K	-36.731315
Energy at 298.15K	-36.740477
Nuclear repulsion energy	78.699016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4071	3669	17.94
2	A	3315	2988	109.62
3	A	3304	2979	133.72
4	A	3296	2971	9.69
5	A	3275	2952	80.91
6	A	3226	2908	47.21
7	A	3214	2897	58.86
8	A	3199	2884	54.90
9	A	1643	1481	9.95
10	A	1629	1469	5.08
11	A	1625	1465	0.54
12	A	1617	1457	1.02
13	A	1570	1415	14.62
14	A	1559	1405	21.98
15	A	1526	1375	3.71
16	A	1497	1349	23.04
17	A	1363	1229	49.84
18	A	1304	1175	53.11
19	A	1256	1132	32.07
20	A	1168	1053	43.68
21	A	1047	944	18.17
22	A	1045	942	34.60
23	A	1027	926	1.67
24	A	874	788	7.60
25	A	505	456	11.78
26	A	430	387	13.77
27	A	381	343	3.43
28	A	308	278	206.13
29	A	268	242	5.08
30	A	226	204	7.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.037	0.378
C2	-1.166	-0.842	-0.098
C3	1.368	-0.490	-0.084
O4	-0.107	1.378	-0.179
H5	-0.011	0.111	1.466
H6	-2.126	-0.430	0.222
H7	-1.169	-0.906	-1.186
H8	-1.082	-1.850	0.310
H9	2.161	0.174	0.254
H10	1.550	-1.489	0.314
H11	1.400	-0.533	-1.172
H12	-0.905	1.835	0.087

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5398	1.5321	1.4559	1.0914	2.1868	2.1707	2.1790	2.1638	2.1722	2.1614	2.0355
C2	1.5398		2.5584	2.4605	2.1658	1.0920	1.0895	1.0911	3.4966	2.8224	2.7988	2.6955
C3	1.5321	2.5584		2.3813	2.1597	3.5072	2.7963	2.8297	1.0878	1.0908	1.0891	3.2550
O4	1.4559	2.4605	2.3813		2.0792	2.7394	2.7123	3.4071	2.6041	3.3473	2.6282	0.9570
H5	1.0914	2.1658	2.1597	2.0792		2.5125	3.0675	2.5160	2.4882	2.5141	3.0602	2.3822
H6	2.1868	1.0920	3.5072	2.7394	2.5125		1.7683	1.7642	4.3291	3.8259	3.7927	2.5767
H7	2.1707	1.0895	2.7963	2.7123	3.0675	1.7683		1.7707	3.7847	3.1588	2.5953	3.0336
H8	2.1790	1.0911	2.8297	3.4071	2.5160	1.7642	1.7707		3.8232	2.6566	3.1765	3.6958
H9	2.1638	3.4966	1.0878	2.6041	2.4882	4.3291	3.7847	3.8232		1.7722	1.7638	3.4907
H10	2.1722	2.8224	1.0908	3.3473	2.5141	3.8259	3.1588	2.6566	1.7722		1.7731	4.1377
H11	2.1614	2.7988	1.0891	2.6282	3.0602	3.7927	2.5953	3.1765	1.7638	1.7731		3.5358
H12	2.0355	2.6955	3.2550	0.9570	2.3822	2.5767	3.0336	3.6958	3.4907	4.1377	3.5358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.247	C1	C2	H7	110.113
C1	C2	H8	110.682	C1	C3	H9	110.208
C1	C3	H10	110.694	C1	C3	H11	109.939
C1	O4	H12	113.425	C2	C1	C3	112.782
C2	C1	O4	110.408	C2	C1	H5	109.623
C3	C1	O4	105.652	C3	C1	H5	109.670
O4	C1	H5	108.568	H6	C2	H7	108.300
H6	C2	H8	107.821	H7	C2	H8	108.587
H9	C3	H10	108.862	H9	C3	H11	108.233
H10	C3	H11	108.850

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

using model chemistry: HF/CEP-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	0.130
2	C	-0.334
3	C	-0.290
4	O	-0.612
5	H	0.089
6	H	0.109
7	H	0.119
8	H	0.097
9	H	0.136
10	H	0.086
11	H	0.107
12	H	0.363

	x	y	z	Total
	-1.416	-1.193	1.311	2.268
CHELPG
AIM
ESP

	x	y	z
x	5.325	-0.235	-0.090
y	-0.235	5.151	-0.071
z	-0.090	-0.071	4.467

<r²>	78.010
(<r²>)^1/2	8.832

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

using model chemistry: HF/CEP-31G

States and conformations

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