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	hartrees
Energy at 0K	-194.261456
Energy at 298.15K	-194.270411
Nuclear repulsion energy	135.050752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3675	16.95
2	A	3159	3036	21.56
3	A	3150	3027	36.84
4	A	3143	3021	8.61
5	A	3124	3003	30.39
6	A	3061	2942	14.09
7	A	3043	2925	22.23
8	A	2970	2855	68.32
9	A	1477	1420	4.54
10	A	1467	1411	5.88
11	A	1455	1399	5.55
12	A	1447	1391	0.86
13	A	1416	1361	21.85
14	A	1387	1333	22.01
15	A	1366	1313	2.42
16	A	1352	1300	9.25
17	A	1272	1223	54.59
18	A	1186	1140	49.20
19	A	1158	1113	15.18
20	A	1095	1053	23.42
21	A	979	941	31.10
22	A	940	904	2.11
23	A	913	878	0.27
24	A	839	807	3.36
25	A	470	452	6.37
26	A	405	389	12.60
27	A	349	336	4.77
28	A	308	296	95.22
29	A	263	253	4.16
30	A	222	214	2.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.042	0.363
C2	-1.196	-0.769	-0.103
C3	1.318	-0.555	-0.089
O4	-0.037	1.360	-0.163
H5	-0.005	0.078	1.471
H6	-2.138	-0.310	0.235
H7	-1.216	-0.818	-1.201
H8	-1.167	-1.794	0.294
H9	2.154	0.075	0.242
H10	1.455	-1.564	0.321
H11	1.348	-0.613	-1.186
H12	-0.880	1.750	0.096

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5195	1.5139	1.4195	1.1087	2.1726	2.1613	2.1774	2.1554	2.1671	2.1550	1.9401
C2	1.5195		2.5223	2.4246	2.1480	1.1011	1.0996	1.0995	3.4710	2.7999	2.7693	2.5457
C3	1.5139	2.5223		2.3464	2.1411	3.4794	2.7792	2.8023	1.0978	1.0983	1.0996	3.1897
O4	1.4195	2.4246	2.3464		2.0773	2.7138	2.6859	3.3811	2.5715	3.3186	2.6189	0.9647
H5	1.1087	2.1480	2.1411	2.0773		2.4961	3.0681	2.4980	2.4840	2.4811	3.0616	2.3345
H6	2.1726	1.1011	3.4794	2.7138	2.4961		1.7808	1.7740	4.3089	3.8069	3.7769	2.4175
H7	2.1613	1.0996	2.7792	2.6859	3.0681	1.7808		1.7859	3.7727	3.1632	2.5720	2.8967
H8	2.1774	1.0995	2.8023	3.3811	2.4980	1.7740	1.7859		3.8103	2.6321	3.1481	3.5602
H9	2.1554	3.4710	1.0978	2.5715	2.4840	4.3089	3.7727	3.8103		1.7838	1.7786	3.4684
H10	2.1671	2.7999	1.0983	3.3186	2.4811	3.8069	3.1632	2.6321	1.7838		1.7854	4.0606
H11	2.1550	2.7693	1.0996	2.6189	3.0616	3.7769	2.5720	3.1481	1.7786	1.7854		3.4919
H12	1.9401	2.5457	3.1897	0.9647	2.3345	2.4175	2.8967	3.5602	3.4684	4.0606	3.4919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.991	C1	C2	H7	110.179
C1	C2	H8	111.470	C1	C3	H9	110.218
C1	C3	H10	111.114	C1	C3	H11	110.074
C1	O4	H12	107.384	C2	C1	C3	112.503
C2	C1	O4	111.123	C2	C1	H5	108.613
C3	C1	O4	106.196	C3	C1	H5	108.459
O4	C1	H5	109.890	H6	C2	H7	108.035
H6	C2	H8	107.443	H7	C2	H8	108.602
H9	C3	H10	108.636	H9	C3	H11	108.080
H10	C3	H11	108.645

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

using model chemistry: B1B95/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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Number	Element	Mulliken
1	C	-0.019
2	C	-0.024
3	C	-0.005
4	O	-0.264
5	H	0.001
6	H	0.017
7	H	0.035
8	H	0.027
9	H	0.035
10	H	0.024
11	H	0.033
12	H	0.139

	x	y	z	Total
	-1.113	-0.559	0.756	1.457
CHELPG
AIM
ESP

	x	y	z
x	6.257	-0.156	-0.057
y	-0.156	5.813	-0.004
z	-0.057	-0.004	5.305

<r²>	88.537
(<r²>)^1/2	9.409

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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