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	hartrees
Energy at 0K	-194.305403
Energy at 298.15K	-194.314290
Nuclear repulsion energy	133.405534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3608	1.68
2	A	3033	3025	34.56
3	A	3026	3019	72.30
4	A	3017	3009	8.42
5	A	2997	2990	46.55
6	A	2964	2956	14.75
7	A	2945	2937	31.62
8	A	2876	2869	69.48
9	A	1491	1488	7.91
10	A	1477	1474	6.94
11	A	1469	1465	0.94
12	A	1463	1459	1.72
13	A	1399	1396	14.86
14	A	1384	1381	21.18
15	A	1369	1365	3.08
16	A	1340	1336	14.49
17	A	1256	1253	49.80
18	A	1155	1152	23.74
19	A	1119	1116	20.80
20	A	1058	1056	21.90
21	A	927	925	1.68
22	A	914	912	31.83
23	A	907	905	21.41
24	A	790	788	5.45
25	A	471	469	7.88
26	A	401	400	11.35
27	A	353	352	4.97
28	A	316	315	114.98
29	A	259	258	0.74
30	A	217	217	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.034	0.368
C2	-1.226	-0.764	-0.105
C3	1.328	-0.580	-0.089
O4	-0.017	1.383	-0.168
H5	-0.008	0.082	1.476
H6	-2.161	-0.290	0.235
H7	-1.251	-0.811	-1.204
H8	-1.218	-1.792	0.290
H9	2.171	0.038	0.250
H10	1.456	-1.595	0.316
H11	1.366	-0.634	-1.187
H12	-0.849	1.801	0.123

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5394	1.5313	1.4519	1.1088	2.1915	2.1809	2.1973	2.1714	2.1834	2.1741	1.9766
C2	1.5394		2.5613	2.4650	2.1680	1.1023	1.1000	1.1013	3.5083	2.8389	2.8124	2.6025
C3	1.5313	2.5613		2.3812	2.1617	3.5167	2.8197	2.8452	1.0986	1.0999	1.1002	3.2333
O4	1.4519	2.4650	2.3812		2.0962	2.7492	2.7225	3.4252	2.6014	3.3570	2.6499	0.9753
H5	1.1088	2.1680	2.1617	2.0962		2.5130	3.0863	2.5265	2.4996	2.5098	3.0812	2.3436
H6	2.1915	1.1023	3.5167	2.7492	2.5130		1.7808	1.7751	4.3441	3.8460	3.8192	2.4708
H7	2.1809	1.1000	2.8197	2.7225	3.0863	1.7808		1.7872	3.8137	3.2015	2.6236	2.9573
H8	2.1973	1.1013	2.8452	3.4252	2.5265	1.7751	1.7872		3.8512	2.6806	3.1937	3.6157
H9	2.1714	3.5083	1.0986	2.6014	2.4996	4.3441	3.8137	3.8512		1.7841	1.7793	3.4983
H10	2.1834	2.8389	1.0999	3.3570	2.5098	3.8460	3.2015	2.6806	1.7841		1.7860	4.1083
H11	2.1741	2.8124	1.1002	2.6499	3.0812	3.8192	2.6236	3.1937	1.7793	1.7860		3.5430
H12	1.9766	2.6025	3.2333	0.9753	2.3436	2.4708	2.9573	3.6157	3.4983	4.1083	3.5430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.033	C1	C2	H7	110.332
C1	C2	H8	111.549	C1	C3	H9	110.229
C1	C3	H10	111.105	C1	C3	H11	110.346
C1	O4	H12	107.423	C2	C1	C3	113.052
C2	C1	O4	110.953	C2	C1	H5	108.820
C3	C1	O4	105.887	C3	C1	H5	108.877
O4	C1	H5	109.159	H6	C2	H7	107.917
H6	C2	H8	107.318	H7	C2	H8	108.555
H9	C3	H10	108.491	H9	C3	H11	108.038
H10	C3	H11	108.549

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

using model chemistry: BLYP/6-311G*

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	0.009
2	C	-0.590
3	C	-0.577
4	O	-0.530
5	H	0.166
6	H	0.181
7	H	0.199
8	H	0.190
9	H	0.206
10	H	0.188
11	H	0.197
12	H	0.361

	x	y	z	Total
	-1.182	-0.592	0.907	1.603
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>	91.028
(<r²>)^1/2	9.541

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

using model chemistry: BLYP/6-311G*

States and conformations

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