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	hartrees
Energy at 0K	-194.353317
Energy at 298.15K	-194.362315
Nuclear repulsion energy	134.401003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3740	3592	6.16
2	A	3135	3010	27.12
3	A	3128	3004	58.97
4	A	3120	2997	3.71
5	A	3102	2979	37.33
6	A	3057	2935	11.64
7	A	3039	2918	24.95
8	A	2972	2854	68.07
9	A	1540	1479	4.42
10	A	1528	1467	4.03
11	A	1518	1458	1.07
12	A	1513	1453	0.86
13	A	1455	1397	17.43
14	A	1439	1382	17.55
15	A	1417	1360	0.37
16	A	1395	1340	20.50
17	A	1296	1245	57.33
18	A	1201	1154	33.17
19	A	1175	1128	20.56
20	A	1096	1053	22.37
21	A	976	938	41.83
22	A	958	920	3.21
23	A	939	901	0.17
24	A	828	795	3.23
25	A	484	465	7.87
26	A	414	398	9.68
27	A	361	346	2.72
28	A	318	306	114.98
29	A	269	259	1.61
30	A	226	217	4.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.042	0.365
C2	-1.205	-0.774	-0.103
C3	1.326	-0.561	-0.088
O4	-0.036	1.370	-0.167
H5	-0.006	0.085	1.468
H6	-2.145	-0.311	0.226
H7	-1.221	-0.833	-1.198
H8	-1.179	-1.792	0.302
H9	2.161	0.063	0.245
H10	1.456	-1.568	0.322
H11	1.359	-0.621	-1.182
H12	-0.871	1.774	0.114

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5302	1.5239	1.4312	1.1038	2.1803	2.1684	2.1818	2.1626	2.1703	2.1626	1.9561
C2	1.5302		2.5402	2.4426	2.1551	1.0980	1.0959	1.0964	3.4862	2.8102	2.7863	2.5788
C3	1.5239	2.5402		2.3639	2.1480	3.4943	2.7908	2.8180	1.0945	1.0955	1.0959	3.2127
O4	1.4312	2.4426	2.3639		2.0799	2.7258	2.7056	3.3947	2.5888	3.3314	2.6347	0.9699
H5	1.1038	2.1551	2.1480	2.0799		2.5052	3.0698	2.5014	2.4887	2.4872	3.0638	2.3314
H6	2.1803	1.0980	3.4943	2.7258	2.5052		1.7759	1.7700	4.3224	3.8159	3.7894	2.4462
H7	2.1684	1.0959	2.7908	2.7056	3.0698	1.7759		1.7801	3.7840	3.1644	2.5884	2.9399
H8	2.1818	1.0964	2.8180	3.3947	2.5014	1.7700	1.7801		3.8209	2.6447	3.1645	3.5843
H9	2.1626	3.4862	1.0945	2.5888	2.4887	4.3224	3.7840	3.8209		1.7789	1.7742	3.4840
H10	2.1703	2.8102	1.0955	3.3314	2.4872	3.8159	3.1644	2.6447	1.7789		1.7797	4.0784
H11	2.1626	2.7863	1.0959	2.6347	3.0638	3.7894	2.5884	3.1645	1.7742	1.7797		3.5206
H12	1.9561	2.5788	3.2127	0.9699	2.3314	2.4462	2.9399	3.5843	3.4840	4.0784	3.5206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.042	C1	C2	H7	110.229
C1	C2	H8	111.260	C1	C3	H9	110.290
C1	C3	H10	110.841	C1	C3	H11	110.199
C1	O4	H12	107.550	C2	C1	C3	112.556
C2	C1	O4	111.094	C2	C1	H5	108.726
C3	C1	O4	106.205	C3	C1	H5	108.605
O4	C1	H5	109.587	H6	C2	H7	108.088
H6	C2	H8	107.528	H7	C2	H8	108.579
H9	C3	H10	108.644	H9	C3	H11	108.187
H10	C3	H11	108.611

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	AIM	ESP
1	C	0.146	-0.662	0.522	0.520
2	C	-0.455	0.383	-0.035	-0.452
3	C	-0.439	-0.291	-0.014	-0.359
4	O	-0.621	0.050	-1.075	-0.647
5	H	0.110	0.083	-0.009	-0.053
6	H	0.131	0.089	-0.003	0.094
7	H	0.155	0.543	0.018	0.117
8	H	0.142	-0.075	0.011	0.109
9	H	0.157	-0.359	0.023	0.102
10	H	0.138	0.080	0.007	0.073
11	H	0.152	0.088	0.018	0.112
12	H	0.385	0.069	0.536	0.384

	x	y	z	Total
	-1.156	-0.638	0.828	1.558
CHELPG	1.146	-0.670	0.805	1.552
AIM	0.180	0.745	-0.406	0.867
ESP	-1.136	-0.664	0.825	1.553

	x	y	z
x	5.816	-0.192	-0.075
y	-0.192	5.582	-0.043
z	-0.075	-0.043	4.994

<r²>	89.363
(<r²>)^1/2	9.453

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

using model chemistry: B3LYP/6-31G*

States and conformations

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