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	hartrees
Energy at 0K	-194.334925
Energy at 298.15K	-194.343814
Nuclear repulsion energy	133.009585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3533	3.73
2	A	3153	3031	47.15
3	A	3146	3024	75.10
4	A	3137	3015	5.53
5	A	3116	2996	46.19
6	A	3051	2933	17.17
7	A	3033	2915	29.42
8	A	3014	2897	66.91
9	A	1529	1470	15.19
10	A	1516	1457	8.99
11	A	1510	1451	1.09
12	A	1502	1443	3.03
13	A	1444	1388	17.81
14	A	1429	1373	34.60
15	A	1411	1357	2.72
16	A	1368	1315	16.73
17	A	1270	1220	33.61
18	A	1201	1154	34.76
19	A	1157	1112	33.44
20	A	1093	1050	42.36
21	A	968	931	0.05
22	A	947	910	11.67
23	A	943	907	29.65
24	A	810	779	9.44
25	A	472	454	6.86
26	A	401	386	12.54
27	A	357	344	6.26
28	A	308	296	160.48
29	A	251	241	5.91
30	A	199	191	4.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.022	0.376
C2	-1.228	-0.765	-0.107
C3	1.326	-0.586	-0.094
O4	-0.011	1.395	-0.158
H5	-0.006	0.068	1.479
H6	-2.162	-0.306	0.249
H7	-1.254	-0.790	-1.203
H8	-1.202	-1.799	0.264
H9	2.165	0.034	0.241
H10	1.452	-1.600	0.307
H11	1.351	-0.632	-1.190
H12	-0.855	1.841	0.068

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5386	1.5305	1.4743	1.1035	2.1924	2.1755	2.1850	2.1670	2.1762	2.1679	2.0347
C2	1.5386		2.5605	2.4810	2.1685	1.0997	1.0971	1.0981	3.5034	2.8377	2.8005	2.6391
C3	1.5305	2.5605		2.3906	2.1626	3.5157	2.8153	2.8260	1.0957	1.0975	1.0967	3.2665
O4	1.4743	2.4810	2.3906		2.1081	2.7731	2.7231	3.4349	2.5974	3.3654	2.6513	0.9810
H5	1.1035	2.1685	2.1626	2.1081		2.5096	3.0802	2.5272	2.4995	2.5062	3.0748	2.4198
H6	2.1924	1.0997	3.5157	2.7731	2.5096		1.7804	1.7747	4.3401	3.8390	3.8101	2.5205
H7	2.1755	1.0971	2.8153	2.7231	3.0802	1.7804		1.7815	3.8017	3.2029	2.6095	2.9496
H8	2.1850	1.0981	2.8260	3.4349	2.5272	1.7747	1.7815		3.8327	2.6615	3.1605	3.6614
H9	2.1670	3.5034	1.0957	2.5974	2.4995	4.3401	3.8017	3.8327		1.7831	1.7760	3.5234
H10	2.1762	2.8377	1.0975	3.3654	2.5062	3.8390	3.2029	2.6615	1.7831		1.7847	4.1493
H11	2.1679	2.8005	1.0967	2.6513	3.0748	3.8101	2.6095	3.1605	1.7760	1.7847		3.5447
H12	2.0347	2.6391	3.2665	0.9810	2.4198	2.5205	2.9496	3.6614	3.5234	4.1493	3.5447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.315	C1	C2	H7	110.127
C1	C2	H8	110.823	C1	C3	H9	110.106
C1	C3	H10	110.723	C1	C3	H11	110.116
C1	O4	H12	110.307	C2	C1	C3	113.078
C2	C1	O4	110.844	C2	C1	H5	109.213
C3	C1	O4	105.407	C3	C1	H5	109.303
O4	C1	H5	108.872	H6	C2	H7	108.278
H6	C2	H8	107.706	H7	C2	H8	108.491
H9	C3	H10	108.785	H9	C3	H11	108.202
H10	C3	H11	108.852

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

using model chemistry: B3LYP/LANL2DZ

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	0.039
2	C	-0.638
3	C	-0.618
4	O	-0.494
5	H	0.167
6	H	0.190
7	H	0.215
8	H	0.196
9	H	0.221
10	H	0.180
11	H	0.208
12	H	0.336

	x	y	z	Total
	-1.463	-1.041	1.009	2.059
CHELPG
AIM
ESP

	x	y	z
x	5.683	-0.231	-0.081
y	-0.231	5.532	-0.088
z	-0.081	-0.088	4.735

<r²>	90.864
(<r²>)^1/2	9.532

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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