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	hartrees
Energy at 0K	-194.317270
Energy at 298.15K	-194.326297
Nuclear repulsion energy	135.093554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3887	3698	12.84
2	A	3172	3018	22.02
3	A	3164	3011	45.63
4	A	3158	3005	4.60
5	A	3140	2988	31.86
6	A	3078	2929	11.99
7	A	3062	2913	21.83
8	A	2997	2852	65.19
9	A	1527	1453	5.06
10	A	1515	1441	4.28
11	A	1503	1430	1.97
12	A	1497	1425	0.78
13	A	1450	1379	22.94
14	A	1427	1358	21.82
15	A	1405	1336	2.22
16	A	1388	1321	15.56
17	A	1292	1229	58.69
18	A	1207	1148	49.24
19	A	1182	1124	14.28
20	A	1103	1050	25.83
21	A	993	945	34.48
22	A	958	911	1.69
23	A	933	887	0.52
24	A	843	802	2.55
25	A	483	460	8.06
26	A	417	397	10.03
27	A	361	344	2.28
28	A	315	300	117.76
29	A	272	259	1.31
30	A	228	217	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.045	0.363
C2	-1.197	-0.771	-0.103
C3	1.318	-0.557	-0.088
O4	-0.037	1.362	-0.166
H5	-0.006	0.084	1.465
H6	-2.137	-0.316	0.228
H7	-1.213	-0.827	-1.194
H8	-1.165	-1.788	0.298
H9	2.152	0.066	0.241
H10	1.449	-1.561	0.322
H11	1.349	-0.619	-1.179
H12	-0.866	1.764	0.111

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5229	1.5168	1.4199	1.1024	2.1730	2.1587	2.1734	2.1540	2.1630	2.1528	1.9421
C2	1.5229		2.5249	2.4283	2.1469	1.0951	1.0933	1.0935	3.4694	2.7948	2.7685	2.5655
C3	1.5168	2.5249		2.3509	2.1394	3.4783	2.7754	2.7984	1.0917	1.0926	1.0933	3.1936
O4	1.4199	2.4283	2.3509		2.0721	2.7164	2.6883	3.3773	2.5763	3.3157	2.6209	0.9616
H5	1.1024	2.1469	2.1394	2.0721		2.4967	3.0593	2.4925	2.4805	2.4764	3.0529	2.3227
H6	2.1730	1.0951	3.4783	2.7164	2.4967		1.7717	1.7651	4.3060	3.7977	3.7713	2.4410
H7	2.1587	1.0933	2.7754	2.6883	3.0593	1.7717		1.7755	3.7654	3.1505	2.5698	2.9218
H8	2.1734	1.0935	2.7984	3.3773	2.4925	1.7651	1.7755		3.8005	2.6244	3.1412	3.5696
H9	2.1540	3.4694	1.0917	2.5763	2.4805	4.3060	3.7654	3.8005		1.7747	1.7698	3.4648
H10	2.1630	2.7948	1.0926	3.3157	2.4764	3.7977	3.1505	2.6244	1.7747		1.7755	4.0576
H11	2.1528	2.7685	1.0933	2.6209	3.0529	3.7713	2.5698	3.1412	1.7698	1.7755		3.4993
H12	1.9421	2.5655	3.1936	0.9616	2.3227	2.4410	2.9218	3.5696	3.4648	4.0576	3.4993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.147	C1	C2	H7	110.114
C1	C2	H8	111.278	C1	C3	H9	110.266
C1	C3	H10	110.929	C1	C3	H11	110.078
C1	O4	H12	107.723	C2	C1	C3	112.326
C2	C1	O4	111.160	C2	C1	H5	108.659
C3	C1	O4	106.314	C3	C1	H5	108.494
O4	C1	H5	109.831	H6	C2	H7	108.111
H6	C2	H8	107.513	H7	C2	H8	108.566
H9	C3	H10	108.678	H9	C3	H11	108.183
H10	C3	H11	108.637

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

using model chemistry: mPW1PW91/6-31G**

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	0.117
2	C	-0.401
3	C	-0.384
4	O	-0.550
5	H	0.105
6	H	0.118
7	H	0.142
8	H	0.129
9	H	0.144
10	H	0.125
11	H	0.139
12	H	0.315

	x	y	z	Total
	-1.157	-0.631	0.818	1.551
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>	88.445
(<r²>)^1/2	9.405

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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