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	hartrees
Energy at 0K	-194.204325
Energy at 298.15K	-194.213200
Nuclear repulsion energy	132.322903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3452	3426	5.15
2	A	3064	3041	32.70
3	A	3055	3032	64.50
4	A	3047	3024	4.52
5	A	3025	3002	40.32
6	A	2979	2957	14.70
7	A	2960	2937	28.05
8	A	2900	2878	67.37
9	A	1516	1504	7.14
10	A	1503	1492	5.74
11	A	1496	1485	0.23
12	A	1489	1478	1.44
13	A	1424	1413	5.71
14	A	1406	1396	7.99
15	A	1391	1380	17.64
16	A	1347	1337	11.50
17	A	1255	1245	35.46
18	A	1177	1168	26.47
19	A	1124	1116	17.93
20	A	1067	1058	25.12
21	A	955	947	0.30
22	A	932	925	1.10
23	A	893	886	43.80
24	A	779	773	14.87
25	A	467	464	7.53
26	A	390	387	10.59
27	A	353	351	5.01
28	A	315	313	132.15
29	A	257	255	2.40
30	A	215	213	4.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.017	0.379
C2	-1.235	-0.766	-0.109
C3	1.331	-0.589	-0.093
O4	-0.008	1.403	-0.164
H5	-0.008	0.064	1.489
H6	-2.171	-0.289	0.237
H7	-1.251	-0.800	-1.212
H8	-1.226	-1.801	0.275
H9	2.175	0.033	0.243
H10	1.459	-1.608	0.310
H11	1.355	-0.638	-1.195
H12	-0.856	1.840	0.109

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5430	1.5356	1.4883	1.1107	2.1984	2.1834	2.1964	2.1774	2.1842	2.1771	2.0321
C2	1.5430		2.5719	2.4921	2.1786	1.1054	1.1029	1.1043	3.5197	2.8535	2.8113	2.6418
C3	1.5356	2.5719		2.4014	2.1732	3.5297	2.8213	2.8533	1.1014	1.1033	1.1029	3.2747
O4	1.4883	2.4921	2.4014		2.1276	2.7753	2.7376	3.4555	2.6088	3.3828	2.6622	0.9923
H5	1.1107	2.1786	2.1732	2.1276		2.5234	3.0955	2.5363	2.5137	2.5175	3.0910	2.4034
H6	2.1984	1.1054	3.5297	2.7753	2.5234		1.7901	1.7826	4.3573	3.8623	3.8214	2.5057
H7	2.1834	1.1029	2.8213	2.7376	3.0955	1.7901		1.7922	3.8138	3.2110	2.6111	2.9781
H8	2.1964	1.1043	2.8533	3.4555	2.5363	1.7826	1.7922		3.8640	2.6920	3.1898	3.6631
H9	2.1774	3.5197	1.1014	2.6088	2.5137	4.3573	3.8138	3.8640		1.7922	1.7861	3.5307
H10	2.1842	2.8535	1.1033	3.3828	2.5175	3.8623	3.2110	2.6920	1.7922		1.7933	4.1578
H11	2.1771	2.8113	1.1029	2.6622	3.0910	3.8214	2.6111	3.1898	1.7861	1.7933		3.5681
H12	2.0321	2.6418	3.2747	0.9923	2.4034	2.5057	2.9781	3.6631	3.5307	4.1578	3.5681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.142	C1	C2	H7	110.109
C1	C2	H8	111.046	C1	C3	H9	110.236
C1	C3	H10	110.662	C1	C3	H11	110.121
C1	O4	H12	108.342	C2	C1	C3	113.317
C2	C1	O4	110.584	C2	C1	H5	109.282
C3	C1	O4	105.134	C3	C1	H5	109.367
O4	C1	H5	109.026	H6	C2	H7	108.315
H6	C2	H8	107.550	H7	C2	H8	108.579
H9	C3	H10	108.762	H9	C3	H11	108.251
H10	C3	H11	108.751

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

using model chemistry: BLYP/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
1	C	0.109
2	C	-0.370
3	C	-0.346
4	O	-0.563
5	H	0.100
6	H	0.109
7	H	0.135
8	H	0.119
9	H	0.135
10	H	0.112
11	H	0.131
12	H	0.329

	x	y	z	Total
	-1.297	-0.852	0.928	1.809
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	91.708
(<r²>)^1/2	9.576

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

using model chemistry: BLYP/6-31G

States and conformations

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