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	hartrees
Energy at 0K	-194.443211
Energy at 298.15K	-194.452150
HF Energy	-194.443211
Nuclear repulsion energy	134.678250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3689	19.65
2	A	3105	3004	23.91
3	A	3099	2998	51.23
4	A	3091	2990	4.06
5	A	3078	2978	33.39
6	A	3033	2935	12.51
7	A	3019	2921	22.88
8	A	2967	2870	48.13
9	A	1508	1459	6.97
10	A	1497	1448	5.12
11	A	1487	1439	1.53
12	A	1483	1435	0.83
13	A	1424	1377	15.54
14	A	1411	1365	22.48
15	A	1393	1348	0.86
16	A	1373	1329	10.48
17	A	1274	1233	46.21
18	A	1186	1147	28.54
19	A	1153	1115	27.11
20	A	1082	1047	21.45
21	A	956	925	45.96
22	A	948	917	7.57
23	A	931	901	0.15
24	A	818	791	5.35
25	A	482	466	5.84
26	A	414	400	9.24
27	A	362	351	1.74
28	A	278	269	87.87
29	A	256	248	11.98
30	A	214	207	8.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.044	0.359
C2	-1.192	-0.791	-0.102
C3	1.329	-0.548	-0.087
O4	-0.057	1.370	-0.167
H5	-0.007	0.088	1.456
H6	-2.133	-0.342	0.224
H7	-1.205	-0.860	-1.190
H8	-1.147	-1.801	0.311
H9	2.156	0.075	0.254
H10	1.460	-1.552	0.317
H11	1.370	-0.603	-1.176
H12	-0.867	1.800	0.121

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5273	1.5212	1.4280	1.0979	2.1723	2.1619	2.1733	2.1575	2.1630	2.1559	1.9728
C2	1.5273		2.5327	2.4422	2.1453	1.0925	1.0909	1.0912	3.4758	2.7904	2.7837	2.6208
C3	1.5212	2.5327		2.3683	2.1381	3.4818	2.7819	2.8034	1.0895	1.0901	1.0910	3.2215
O4	1.4280	2.4422	2.3683		2.0694	2.7186	2.7095	3.3870	2.5987	3.3282	2.6359	0.9608
H5	1.0979	2.1453	2.1381	2.0694		2.4940	3.0558	2.4853	2.4744	2.4778	3.0496	2.3350
H6	2.1723	1.0925	3.4818	2.7186	2.4940		1.7687	1.7629	4.3085	3.7924	3.7805	2.4894
H7	2.1619	1.0909	2.7819	2.7095	3.0558	1.7687		1.7724	3.7760	3.1395	2.5878	2.9849
H8	2.1733	1.0912	2.8034	3.3870	2.4853	1.7629	1.7724		3.7984	2.6191	3.1587	3.6162
H9	2.1575	3.4758	1.0895	2.5987	2.4744	4.3085	3.7760	3.7984		1.7701	1.7671	3.4828
H10	2.1630	2.7904	1.0901	3.3282	2.4778	3.7924	3.1395	2.6191	1.7701		1.7713	4.0851
H11	2.1559	2.7837	1.0910	2.6359	3.0496	3.7805	2.5878	3.1587	1.7671	1.7713		3.5295
H12	1.9728	2.6208	3.2215	0.9608	2.3350	2.4894	2.9849	3.6162	3.4828	4.0851	3.5295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.940	C1	C2	H7	110.207
C1	C2	H8	111.096	C1	C3	H9	110.369
C1	C3	H10	110.774	C1	C3	H11	110.159
C1	O4	H12	109.801	C2	C1	C3	112.361
C2	C1	O4	111.413	C2	C1	H5	108.502
C3	C1	O4	106.798	C3	C1	H5	108.362
O4	C1	H5	109.329	H6	C2	H7	108.205
H6	C2	H8	107.667	H7	C2	H8	108.626
H9	C3	H10	108.598	H9	C3	H11	108.270
H10	C3	H11	108.605

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.650
2	C	-0.782
3	C	-0.743
4	O	-0.578
5	H	0.188
6	H	0.165
7	H	0.206
8	H	0.197
9	H	0.183
10	H	0.203
11	H	0.213
12	H	0.100

	x	y	z	Total
	-1.094	-0.849	0.869	1.635
CHELPG
AIM
ESP

	x	y	z
x	7.303	-0.065	-0.008
y	-0.065	6.990	-0.012
z	-0.008	-0.012	6.307

<r²>	89.622
(<r²>)^1/2	9.467

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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