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	hartrees
Energy at 0K	-194.280632
Energy at 298.15K	-194.289570
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3716	21.53
2	A	3164	3031	22.33
3	A	3155	3022	45.18
4	A	3148	3015	6.20
5	A	3134	3002	32.07
6	A	3069	2939	13.70
7	A	3053	2925	21.63
8	A	3010	2884	52.22
9	A	1482	1420	6.11
10	A	1473	1411	4.68
11	A	1462	1400	4.97
12	A	1456	1395	0.21
13	A	1417	1358	26.27
14	A	1391	1333	22.31
15	A	1366	1309	0.97
16	A	1355	1298	7.98
17	A	1272	1218	47.22
18	A	1186	1136	41.75
19	A	1156	1107	23.51
20	A	1096	1050	21.97
21	A	976	935	33.81
22	A	943	903	1.64
23	A	915	876	0.38
24	A	837	802	5.06
25	A	471	451	5.84
26	A	408	391	11.38
27	A	356	341	3.79
28	A	299	287	94.91
29	A	255	244	5.15
30	A	209	200	5.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.038	0.362
C2	-1.191	-0.777	-0.103
C3	1.321	-0.548	-0.090
O4	-0.046	1.364	-0.160
H5	-0.006	0.085	1.464
H6	-2.133	-0.322	0.230
H7	-1.206	-0.839	-1.197
H8	-1.151	-1.793	0.306
H9	2.151	0.079	0.248
H10	1.455	-1.556	0.318
H11	1.354	-0.604	-1.184
H12	-0.889	1.756	0.078

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5178	1.5125	1.4252	1.1028	2.1687	2.1582	2.1649	2.1530	2.1573	2.1519	1.9557
C2	1.5178		2.5225	2.4286	2.1450	1.0972	1.0960	1.0961	3.4682	2.7901	2.7706	2.5570
C3	1.5125	2.5225		2.3511	2.1386	3.4756	2.7738	2.7962	1.0942	1.0952	1.0959	3.1971
O4	1.4252	2.4286	2.3511		2.0672	2.7109	2.6971	3.3772	2.5777	3.3171	2.6233	0.9602
H5	1.1028	2.1450	2.1386	2.0672		2.4923	3.0613	2.4855	2.4761	2.4772	3.0549	2.3442
H6	2.1687	1.0972	3.4756	2.7109	2.4923		1.7781	1.7699	4.3028	3.7947	3.7728	2.4261
H7	2.1582	1.0960	2.7738	2.6971	3.0613	1.7781		1.7811	3.7685	3.1443	2.5704	2.9082
H8	2.1649	1.0961	2.7962	3.3772	2.4855	1.7699	1.7811		3.7969	2.6170	3.1479	3.5658
H9	2.1530	3.4682	1.0942	2.5777	2.4761	4.3028	3.7685	3.7969		1.7782	1.7758	3.4768
H10	2.1573	2.7901	1.0952	3.3171	2.4772	3.7947	3.1443	2.6170	1.7782		1.7804	4.0644
H11	2.1519	2.7706	1.0959	2.6233	3.0549	3.7728	2.5704	3.1479	1.7758	1.7804		3.4921
H12	1.9557	2.5570	3.1971	0.9602	2.3442	2.4261	2.9082	3.5658	3.4768	4.0644	3.4921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.038	C1	C2	H7	110.274
C1	C2	H8	110.803	C1	C3	H9	110.339
C1	C3	H10	110.621	C1	C3	H11	110.146
C1	O4	H12	108.573	C2	C1	C3	112.693
C2	C1	O4	111.180	C2	C1	H5	108.844
C3	C1	O4	106.279	C3	C1	H5	108.700
O4	C1	H5	109.050	H6	C2	H7	108.343
H6	C2	H8	107.603	H7	C2	H8	108.685
H9	C3	H10	108.624	H9	C3	H11	108.354
H10	C3	H11	108.698

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

using model chemistry: B1B95/aug-cc-pVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.452
2	C	0.691
3	C	0.676
4	O	-0.513
5	H	-0.380
6	H	-0.253
7	H	-0.111
8	H	-0.169
9	H	-0.188
10	H	-0.140
11	H	-0.144
12	H	0.079

	x	y	z	Total
	-1.117	-0.831	0.824	1.618
CHELPG
AIM
ESP

	x	y	z
x	7.231	-0.067	-0.009
y	-0.067	6.886	-0.014
z	-0.009	-0.014	6.252

<r²>	88.902
(<r²>)^1/2	9.429

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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