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	hartrees
Energy at 0K	-194.263823
Energy at 298.15K	-194.272815
HF Energy	-194.011921
Nuclear repulsion energy	135.038775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3838	3682	19.00
2	A	3139	3012	23.54
3	A	3133	3006	50.04
4	A	3125	2998	4.01
5	A	3111	2984	32.82
6	A	3058	2934	12.53
7	A	3043	2920	21.26
8	A	2998	2876	51.36
9	A	1522	1460	6.54
10	A	1510	1449	4.88
11	A	1501	1440	1.65
12	A	1496	1435	0.72
13	A	1438	1380	20.67
14	A	1421	1363	19.31
15	A	1402	1345	1.45
16	A	1386	1330	10.51
17	A	1288	1236	48.44
18	A	1198	1149	29.25
19	A	1166	1119	23.71
20	A	1098	1053	22.77
21	A	974	934	45.35
22	A	955	917	2.21
23	A	936	898	0.13
24	A	830	796	4.64
25	A	483	464	6.08
26	A	415	398	10.04
27	A	362	348	1.84
28	A	290	278	93.16
29	A	264	254	8.83
30	A	218	209	6.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.045	0.363
C2	-1.194	-0.777	-0.103
C3	1.318	-0.557	-0.088
O4	-0.042	1.365	-0.168
H5	-0.007	0.084	1.459
H6	-2.130	-0.320	0.222
H7	-1.204	-0.837	-1.191
H8	-1.159	-1.788	0.303
H9	2.149	0.057	0.252
H10	1.440	-1.563	0.313
H11	1.351	-0.608	-1.175
H12	-0.851	1.790	0.124

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5235	1.5169	1.4242	1.0965	2.1663	2.1548	2.1699	2.1511	2.1579	2.1486	1.9570
C2	1.5235		2.5218	2.4339	2.1425	1.0910	1.0895	1.0900	3.4640	2.7795	2.7668	2.6006
C3	1.5169	2.5218		2.3561	2.1352	3.4699	2.7664	2.7931	1.0880	1.0889	1.0895	3.2032
O4	1.4242	2.4339	2.3561		2.0718	2.7121	2.6918	3.3788	2.5858	3.3163	2.6165	0.9596
H5	1.0965	2.1425	2.1352	2.0718		2.4898	3.0497	2.4835	2.4710	2.4734	3.0435	2.3255
H6	2.1663	1.0910	3.4699	2.7121	2.4898		1.7669	1.7621	4.2956	3.7805	3.7618	2.4702
H7	2.1548	1.0895	2.7664	2.6918	3.0497	1.7669		1.7714	3.7578	3.1261	2.5645	2.9591
H8	2.1699	1.0900	2.7931	3.3788	2.4835	1.7621	1.7714		3.7880	2.6080	3.1425	3.5966
H9	2.1511	3.4640	1.0880	2.5858	2.4710	4.2956	3.7578	3.7880		1.7695	1.7659	3.4668
H10	2.1579	2.7795	1.0889	3.3163	2.4734	3.7805	3.1261	2.6080	1.7695		1.7703	4.0651
H11	2.1486	2.7668	1.0895	2.6165	3.0435	3.7618	2.5645	3.1425	1.7659	1.7703		3.5052
H12	1.9570	2.6006	3.2032	0.9596	2.3255	2.4702	2.9591	3.5966	3.4668	4.0651	3.5052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.820	C1	C2	H7	109.992
C1	C2	H8	111.166	C1	C3	H9	110.248
C1	C3	H10	110.738	C1	C3	H11	109.961
C1	O4	H12	108.794	C2	C1	C3	112.077
C2	C1	O4	111.275	C2	C1	H5	108.625
C3	C1	O4	106.427	C3	C1	H5	108.506
O4	C1	H5	109.878	H6	C2	H7	108.257
H6	C2	H8	107.788	H7	C2	H8	108.729
H9	C3	H10	108.744	H9	C3	H11	108.379
H10	C3	H11	108.714

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

using model chemistry: B2PLYP/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	0.109
2	C	-0.321
3	C	-0.311
4	O	-0.354
5	H	0.073
6	H	0.092
7	H	0.108
8	H	0.095
9	H	0.114
10	H	0.094
11	H	0.103
12	H	0.199

	x	y	z	Total
	-1.105	-0.699	0.831	1.549
CHELPG
AIM
ESP

	x	y	z
x	6.762	-0.115	-0.043
y	-0.115	6.347	-0.005
z	-0.043	-0.005	5.748

<r²>	89.020
(<r²>)^1/2	9.435

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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