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	hartrees
Energy at 0K	-193.157306
Energy at 298.15K	-193.166586
Nuclear repulsion energy	135.655356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4167	3769	23.01
2	A	3259	2947	58.67
3	A	3253	2942	106.83
4	A	3242	2932	1.46
5	A	3225	2916	60.21
6	A	3187	2882	13.83
7	A	3170	2867	42.94
8	A	3145	2845	69.61
9	A	1643	1486	5.77
10	A	1632	1476	3.66
11	A	1621	1466	2.07
12	A	1616	1461	0.88
13	A	1575	1425	21.01
14	A	1554	1406	23.84
15	A	1530	1383	1.10
16	A	1507	1363	20.60
17	A	1399	1265	91.47
18	A	1301	1176	43.79
19	A	1266	1145	11.09
20	A	1176	1063	30.23
21	A	1069	967	46.65
22	A	1024	926	0.10
23	A	1008	912	0.13
24	A	880	796	2.56
25	A	519	470	11.34
26	A	446	404	11.77
27	A	388	351	2.01
28	A	332	300	151.74
29	A	287	260	0.17
30	A	240	217	4.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.047	0.360
C2	-1.199	-0.770	-0.100
C3	1.321	-0.555	-0.087
O4	-0.043	1.351	-0.168
H5	-0.007	0.100	1.449
H6	-2.130	-0.311	0.224
H7	-1.219	-0.836	-1.183
H8	-1.171	-1.776	0.307
H9	2.147	0.060	0.250
H10	1.448	-1.555	0.315
H11	1.362	-0.610	-1.169
H12	-0.826	1.788	0.115

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5234	1.5167	1.4084	1.0900	2.1661	2.1565	2.1679	2.1476	2.1585	2.1497	1.9433
C2	1.5234		2.5288	2.4163	2.1396	1.0872	1.0848	1.0854	3.4648	2.7925	2.7800	2.5935
C3	1.5167	2.5288		2.3455	2.1331	3.4731	2.7802	2.8025	1.0834	1.0851	1.0848	3.1837
O4	1.4084	2.4163	2.3455		2.0447	2.6966	2.6823	3.3578	2.5769	3.3023	2.6125	0.9396
H5	1.0900	2.1396	2.1331	2.0447		2.4853	3.0449	2.4857	2.4652	2.4787	3.0389	2.3011
H6	2.1661	1.0872	3.4731	2.6966	2.4853		1.7563	1.7521	4.2929	3.7895	3.7717	2.4736
H7	2.1565	1.0848	2.7802	2.6823	3.0449	1.7563		1.7620	3.7661	3.1426	2.5910	2.9535
H8	2.1679	1.0854	2.8025	3.3578	2.4857	1.7521	1.7620		3.7922	2.6291	3.1554	3.5850
H9	2.1476	3.4648	1.0834	2.5769	2.4652	4.2929	3.7661	3.7922		1.7602	1.7547	3.4410
H10	2.1585	2.7925	1.0851	3.3023	2.4787	3.7895	3.1426	2.6291	1.7602		1.7617	4.0478
H11	2.1497	2.7800	1.0848	2.6125	3.0389	3.7717	2.5910	3.1554	1.7547	1.7617		3.4910
H12	1.9433	2.5935	3.1837	0.9396	2.3011	2.4736	2.9535	3.5850	3.4410	4.0478	3.4910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.036	C1	C2	H7	110.414
C1	C2	H8	111.288	C1	C3	H9	110.261
C1	C3	H10	111.028	C1	C3	H11	110.338
C1	O4	H12	110.111	C2	C1	C3	112.565
C2	C1	O4	110.950	C2	C1	H5	108.775
C3	C1	O4	106.555	C3	C1	H5	108.730
O4	C1	H5	109.189	H6	C2	H7	107.915
H6	C2	H8	107.497	H7	C2	H8	108.565
H9	C3	H10	108.526	H9	C3	H11	108.049
H10	C3	H11	108.558

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

using model chemistry: HF/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	CHELPG	ESP
1	C	0.065	0.719	0.699
2	C	-0.621	-0.394	-0.526
3	C	-0.610	-0.323	-0.437
4	O	-0.666	-0.795	-0.776
5	H	0.172	-0.107	-0.080
6	H	0.193	0.068	0.104
7	H	0.215	0.093	0.132
8	H	0.206	0.079	0.120
9	H	0.221	0.082	0.113
10	H	0.199	0.046	0.082
11	H	0.212	0.093	0.129
12	H	0.413	0.440	0.440

	x	y	z	Total
	-1.264	-0.671	1.041	1.770
CHELPG
AIM
ESP	-1.246	-0.700	1.029	1.761

	x	y	z
x	5.378	0.128	0.000
y	0.128	5.301	0.000
z	0.000	0.000	5.555

<r²>	88.569
(<r²>)^1/2	9.411

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

using model chemistry: HF/6-311G*

States and conformations

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