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	hartrees
Energy at 0K	-194.152310
Energy at 298.15K
HF Energy	-193.944304
Nuclear repulsion energy	134.545483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3809	3650	15.63	95.00	0.28	0.44
2	A	3159	3027	23.56	77.93	0.72	0.84
3	A	3152	3020	46.37	89.28	0.72	0.84
4	A	3145	3013	4.69	16.28	0.75	0.86
5	A	3127	2996	32.78	68.65	0.74	0.85
6	A	3065	2937	13.01	152.45	0.00	0.01
7	A	3050	2922	22.27	104.37	0.02	0.03
8	A	2988	2863	68.50	124.93	0.36	0.53
9	A	1500	1437	4.47	3.64	0.74	0.85
10	A	1489	1426	5.03	4.58	0.75	0.86
11	A	1478	1416	3.44	13.31	0.74	0.85
12	A	1471	1409	0.98	22.54	0.75	0.86
13	A	1435	1375	21.49	4.83	0.64	0.78
14	A	1409	1350	17.72	2.21	0.66	0.80
15	A	1387	1329	1.88	4.72	0.69	0.82
16	A	1373	1316	11.98	4.17	0.68	0.81
17	A	1289	1235	54.53	4.87	0.74	0.85
18	A	1196	1146	34.67	2.40	0.41	0.58
19	A	1166	1117	20.55	2.89	0.61	0.75
20	A	1104	1058	21.35	5.14	0.62	0.76
21	A	981	940	36.40	5.41	0.67	0.80
22	A	951	912	2.15	2.58	0.74	0.85
23	A	929	890	0.09	0.47	0.75	0.86
24	A	837	802	4.06	8.66	0.17	0.29
25	A	483	463	6.50	0.28	0.14	0.25
26	A	414	396	10.18	0.76	0.69	0.82
27	A	360	345	2.02	0.16	0.34	0.50
28	A	315	302	101.51	3.47	0.75	0.86
29	A	273	262	2.51	0.04	0.70	0.82
30	A	224	214	3.61	0.14	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.042	0.366
C2	-1.202	-0.771	-0.104
C3	1.322	-0.560	-0.089
O4	-0.034	1.367	-0.165
H5	-0.006	0.080	1.475
H6	-2.145	-0.310	0.235
H7	-1.220	-0.817	-1.204
H8	-1.172	-1.797	0.293
H9	2.160	0.067	0.247
H10	1.453	-1.573	0.318
H11	1.352	-0.613	-1.188
H12	-0.874	1.760	0.106

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5263	1.5206	1.4281	1.1093	2.1786	2.1669	2.1828	2.1623	2.1722	2.1608	1.9462
C2	1.5263		2.5329	2.4363	2.1553	1.1026	1.1010	1.1012	3.4830	2.8060	2.7792	2.5606
C3	1.5206	2.5329		2.3572	2.1492	3.4906	2.7878	2.8103	1.0993	1.1001	1.1010	3.2005
O4	1.4281	2.4363	2.3572		2.0847	2.7245	2.6934	3.3934	2.5840	3.3303	2.6246	0.9664
H5	1.1093	2.1553	2.1492	2.0847		2.5019	3.0746	2.5059	2.4906	2.4907	3.0688	2.3343
H6	2.1786	1.1026	3.4906	2.7245	2.5019		1.7841	1.7783	4.3214	3.8143	3.7874	2.4319
H7	2.1669	1.1010	2.7878	2.6934	3.0746	1.7841		1.7898	3.7835	3.1678	2.5804	2.9119
H8	2.1828	1.1012	2.8103	3.3934	2.5059	1.7783	1.7898		3.8187	2.6350	3.1572	3.5748
H9	2.1623	3.4830	1.0993	2.5840	2.4906	4.3214	3.7835	3.8187		1.7875	1.7820	3.4781
H10	2.1722	2.8060	1.1001	3.3303	2.4907	3.8143	3.1678	2.6350	1.7875		1.7889	4.0713
H11	2.1608	2.7792	1.1010	2.6246	3.0688	3.7874	2.5804	3.1572	1.7820	1.7889		3.5022
H12	1.9462	2.5606	3.2005	0.9664	2.3343	2.4319	2.9119	3.5748	3.4781	4.0713	3.5022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.902	C1	C2	H7	110.073
C1	C2	H8	111.324	C1	C3	H9	110.213
C1	C3	H10	110.946	C1	C3	H11	109.986
C1	O4	H12	107.161	C2	C1	C3	112.463
C2	C1	O4	111.060	C2	C1	H5	108.695
C3	C1	O4	106.107	C3	C1	H5	108.603
O4	C1	H5	109.857	H6	C2	H7	108.115
H6	C2	H8	107.592	H7	C2	H8	108.730
H9	C3	H10	108.728	H9	C3	H11	108.175
H10	C3	H11	108.727

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

using model chemistry: B2PLYP=FULLultrafine/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	0.020
2	C	-0.020
3	C	-0.001
4	O	-0.277
5	H	-0.005
6	H	0.012
7	H	0.031
8	H	0.022
9	H	0.031
10	H	0.020
11	H	0.029
12	H	0.139

	x	y	z	Total
	-1.112	-0.560	0.787	1.473
CHELPG
AIM
ESP

	x	y	z
x	6.189	-0.161	-0.061
y	-0.161	5.796	-0.011
z	-0.061	-0.011	5.274

<r²>	89.338
(<r²>)^1/2	9.452

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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