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	hartrees
Energy at 0K	-194.218799
Energy at 298.15K	-194.212314
HF Energy	-194.374906
Nuclear repulsion energy	134.593838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3684	10.82
2	A	3122	3013	24.98
3	A	3116	3007	49.06
4	A	3108	2999	4.77
5	A	3091	2982	33.08
6	A	3041	2935	11.73
7	A	3025	2919	22.15
8	A	2951	2847	61.49
9	A	1510	1457	3.81
10	A	1497	1445	3.64
11	A	1488	1435	1.69
12	A	1482	1430	0.74
13	A	1430	1380	19.05
14	A	1411	1361	14.01
15	A	1391	1343	1.47
16	A	1377	1329	15.72
17	A	1283	1238	50.91
18	A	1188	1146	32.09
19	A	1165	1124	20.87
20	A	1086	1048	20.91
21	A	969	935	41.49
22	A	947	914	1.78
23	A	925	892	0.15
24	A	823	794	3.02
25	A	478	462	5.66
26	A	411	397	8.72
27	A	357	344	1.94
28	A	301	291	97.91
29	A	261	252	2.08
30	A	216	209	4.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.044	0.364
C2	-1.202	-0.776	-0.103
C3	1.327	-0.557	-0.090
O4	-0.040	1.369	-0.162
H5	-0.006	0.082	1.467
H6	-2.142	-0.319	0.229
H7	-1.220	-0.836	-1.196
H8	-1.168	-1.793	0.302
H9	2.160	0.070	0.239
H10	1.460	-1.561	0.324
H11	1.359	-0.622	-1.182
H12	-0.884	1.759	0.086

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5295	1.5239	1.4263	1.1035	2.1781	2.1682	2.1788	2.1620	2.1688	2.1624	1.9503
C2	1.5295		2.5381	2.4401	2.1523	1.0965	1.0949	1.0951	3.4835	2.8079	2.7831	2.5621
C3	1.5239	2.5381		2.3622	2.1464	3.4911	2.7905	2.8118	1.0933	1.0940	1.0948	3.2062
O4	1.4263	2.4401	2.3622		2.0765	2.7240	2.7057	3.3891	2.5859	3.3269	2.6378	0.9624
H5	1.1035	2.1523	2.1464	2.0765		2.5009	3.0674	2.4952	2.4896	2.4810	3.0620	2.3434
H6	2.1781	1.0965	3.4911	2.7240	2.5009		1.7745	1.7679	4.3192	3.8110	3.7864	2.4336
H7	2.1682	1.0949	2.7905	2.7057	3.0674	1.7745		1.7782	3.7821	3.1652	2.5876	2.9137
H8	2.1788	1.0951	2.8118	3.3891	2.4952	1.7679	1.7782		3.8146	2.6387	3.1558	3.5702
H9	2.1620	3.4835	1.0933	2.5859	2.4896	4.3192	3.7821	3.8146		1.7765	1.7723	3.4844
H10	2.1688	2.8079	1.0940	3.3269	2.4810	3.8110	3.1652	2.6387	1.7765		1.7775	4.0709
H11	2.1624	2.7831	1.0948	2.6378	3.0620	3.7864	2.5876	3.1558	1.7723	1.7775		3.5078
H12	1.9503	2.5621	3.2062	0.9624	2.3434	2.4336	2.9137	3.5702	3.4844	4.0709	3.5078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.906	C1	C2	H7	110.174
C1	C2	H8	111.330	C1	C3	H9	110.330
C1	C3	H10	110.837	C1	C3	H11	110.164
C1	O4	H12	108.417	C2	C1	C3	112.254
C2	C1	O4	111.367	C2	C1	H5	108.406
C3	C1	O4	106.435	C3	C1	H5	108.306
O4	C1	H5	110.021	H6	C2	H7	108.106
H6	C2	H8	107.610	H7	C2	H8	108.606
H9	C3	H10	108.647	H9	C3	H11	108.197
H10	C3	H11	108.598

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

using model chemistry: G4

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	0.156
2	C	-0.390
3	C	-0.364
4	O	-0.432
5	H	0.062
6	H	0.102
7	H	0.123
8	H	0.114
9	H	0.123
10	H	0.110
11	H	0.120
12	H	0.278

	x	y	z	Total
	-1.080	-0.606	0.708	1.427
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	89.157
(<r²>)^1/2	9.442

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

using model chemistry: G4

States and conformations

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