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	hartrees
Energy at 0K	-193.115416
Energy at 298.15K	-193.124676
HF Energy	-193.115416
Nuclear repulsion energy	135.540543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4106	3689	32.71
2	A	3288	2954	45.45
3	A	3281	2948	85.63
4	A	3271	2939	1.80
5	A	3254	2924	50.03
6	A	3212	2886	12.73
7	A	3196	2872	35.51
8	A	3166	2845	69.88
9	A	1654	1486	3.75
10	A	1643	1476	2.43
11	A	1633	1468	1.50
12	A	1628	1463	0.54
13	A	1585	1424	18.42
14	A	1568	1409	19.63
15	A	1540	1383	0.89
16	A	1518	1364	23.18
17	A	1401	1259	87.07
18	A	1308	1175	43.93
19	A	1273	1144	10.81
20	A	1178	1058	28.28
21	A	1075	966	45.97
22	A	1030	926	0.10
23	A	1013	910	0.14
24	A	884	795	2.56
25	A	520	467	10.69
26	A	447	401	9.89
27	A	387	348	1.19
28	A	328	295	142.01
29	A	287	258	0.68
30	A	241	216	4.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.048	0.361
C2	-1.195	-0.776	-0.101
C3	1.324	-0.550	-0.087
O4	-0.050	1.352	-0.170
H5	-0.007	0.100	1.450
H6	-2.129	-0.320	0.221
H7	-1.210	-0.844	-1.184
H8	-1.161	-1.781	0.309
H9	2.148	0.069	0.249
H10	1.454	-1.549	0.317
H11	1.362	-0.606	-1.170
H12	-0.842	1.782	0.121

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5248	1.5191	1.4094	1.0896	2.1665	2.1563	2.1673	2.1497	2.1589	2.1502	1.9437
C2	1.5248		2.5297	2.4182	2.1412	1.0874	1.0852	1.0856	3.4664	2.7912	2.7770	2.5924
C3	1.5191	2.5297		2.3479	2.1345	3.4743	2.7768	2.8014	1.0839	1.0854	1.0851	3.1898
O4	1.4094	2.4182	2.3479		2.0473	2.6970	2.6829	3.3586	2.5792	3.3037	2.6133	0.9472
H5	1.0896	2.1412	2.1345	2.0473		2.4879	3.0453	2.4841	2.4672	2.4773	3.0390	2.3004
H6	2.1665	1.0874	3.4743	2.6970	2.4879		1.7583	1.7542	4.2948	3.7888	3.7685	2.4675
H7	2.1563	1.0852	2.7768	2.6829	3.0453	1.7583		1.7633	3.7632	3.1377	2.5827	2.9556
H8	2.1673	1.0856	2.8014	3.3586	2.4841	1.7542	1.7633		3.7914	2.6252	3.1515	3.5824
H9	2.1497	3.4664	1.0839	2.5792	2.4672	4.2948	3.7632	3.7914		1.7619	1.7571	3.4485
H10	2.1589	2.7912	1.0854	3.3037	2.4773	3.7888	3.1377	2.6252	1.7619		1.7630	4.0505
H11	2.1502	2.7770	1.0851	2.6133	3.0390	3.7685	2.5827	3.1515	1.7571	1.7630		3.4971
H12	1.9437	2.5924	3.1898	0.9472	2.3004	2.4675	2.9556	3.5824	3.4485	4.0505	3.4971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.960	C1	C2	H7	110.286
C1	C2	H8	111.137	C1	C3	H9	110.229
C1	C3	H10	110.875	C1	C3	H11	110.201
C1	O4	H12	109.573	C2	C1	C3	112.420
C2	C1	O4	110.944	C2	C1	H5	108.829
C3	C1	O4	106.532	C3	C1	H5	108.691
O4	C1	H5	109.355	H6	C2	H7	108.059
H6	C2	H8	107.653	H7	C2	H8	108.638
H9	C3	H10	108.622	H9	C3	H11	108.212
H10	C3	H11	108.634

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

using model chemistry: HF/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	0.164
2	C	-0.496
3	C	-0.479
4	O	-0.743
5	H	0.139
6	H	0.149
7	H	0.173
8	H	0.159
9	H	0.177
10	H	0.153
11	H	0.170
12	H	0.435

	x	y	z	Total
	-1.204	-0.700	0.991	1.709
CHELPG	-1.191	-0.719	0.969	1.695
AIM
ESP	-1.190	-0.722	0.981	1.703

	x	y	z
x	5.417	-0.170	-0.064
y	-0.170	5.218	-0.033
z	-0.064	-0.033	4.794

<r²>	88.516
(<r²>)^1/2	9.408

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

using model chemistry: HF/6-31G*

States and conformations

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