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	hartrees
Energy at 0K	-193.187102
Energy at 298.15K	-193.195971
Nuclear repulsion energy	132.331815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	3266	10.16
2	A	3056	3040	27.48
3	A	3055	3038	47.70
4	A	3046	3029	6.49
5	A	3020	3003	32.34
6	A	2987	2970	10.17
7	A	2964	2948	23.54
8	A	2888	2872	65.78
9	A	1542	1534	7.15
10	A	1526	1517	6.03
11	A	1520	1511	0.24
12	A	1511	1503	1.47
13	A	1424	1416	6.82
14	A	1407	1399	4.47
15	A	1398	1390	21.82
16	A	1355	1348	9.79
17	A	1269	1262	44.75
18	A	1177	1171	27.90
19	A	1124	1118	11.10
20	A	1061	1055	18.28
21	A	956	951	0.82
22	A	921	916	0.86
23	A	897	892	40.37
24	A	782	778	3.64
25	A	450	448	6.48
26	A	375	373	8.49
27	A	347	345	0.90
28	A	327	325	115.94
29	A	255	254	1.90
30	A	217	215	2.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.025	0.393
C2	-1.258	-0.728	-0.114
C3	1.305	-0.632	-0.095
O4	0.049	1.400	-0.167
H5	-0.011	0.042	1.503
H6	-2.180	-0.232	0.238
H7	-1.258	-0.728	-1.216
H8	-1.268	-1.769	0.250
H9	2.166	-0.032	0.238
H10	1.399	-1.656	0.300
H11	1.306	-0.662	-1.196
H12	-0.812	1.848	0.116

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5495	1.5427	1.4850	1.1105	2.1987	2.1751	2.2003	2.1742	2.1907	2.1699	2.0134
C2	1.5495		2.5652	2.4976	2.1824	1.1050	1.1017	1.1029	3.5115	2.8446	2.7837	2.6239
C3	1.5427	2.5652		2.3905	2.1774	3.5244	2.7991	2.8342	1.1010	1.1016	1.1017	3.2679
O4	1.4850	2.4976	2.3905		2.1530	2.7920	2.7084	3.4567	2.5875	3.3736	2.6253	1.0107
H5	1.1105	2.1824	2.1774	2.1530		2.5260	3.0886	2.5356	2.5186	2.5137	3.0848	2.4138
H6	2.1987	1.1050	3.5244	2.7920	2.5260		1.7921	1.7875	4.3507	3.8526	3.7943	2.4922
H7	2.1751	1.1017	2.7991	2.7084	3.0886	1.7921		1.7979	3.7842	3.1964	2.5646	2.9336
H8	2.2003	1.1029	2.8342	3.4567	2.5356	1.7875	1.7979		3.8481	2.6695	3.1531	3.6476
H9	2.1742	3.5115	1.1010	2.5875	2.5186	4.3507	3.7842	3.8481		1.7977	1.7874	3.5235
H10	2.1907	2.8446	1.1016	3.3736	2.5137	3.8526	3.1964	2.6695	1.7977		1.7991	4.1473
H11	2.1699	2.7837	1.1017	2.6253	3.0848	3.7943	2.5646	3.1531	1.7874	1.7991		3.5364
H12	2.0134	2.6239	3.2679	1.0107	2.4138	2.4922	2.9336	3.6476	3.5235	4.1473	3.5364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.732	C1	C2	H7	109.082
C1	C2	H8	110.986	C1	C3	H9	109.518
C1	C3	H10	110.773	C1	C3	H11	109.139
C1	O4	H12	105.996	C2	C1	C3	112.105
C2	C1	O4	110.766	C2	C1	H5	109.143
C3	C1	O4	104.267	C3	C1	H5	109.220
O4	C1	H5	111.281	H6	C2	H7	108.607
H6	C2	H8	108.114	H7	C2	H8	109.273
H9	C3	H10	109.411	H9	C3	H11	108.478
H10	C3	H11	109.484

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

using model chemistry: BLYP/3-21G

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	0.001
2	C	-0.526
3	C	-0.503
4	O	-0.502
5	H	0.156
6	H	0.163
7	H	0.188
8	H	0.172
9	H	0.189
10	H	0.167
11	H	0.186
12	H	0.309

	x	y	z	Total
	-1.225	-0.551	0.792	1.560
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>	91.302
(<r²>)^1/2	9.555

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

using model chemistry: BLYP/3-21G

States and conformations

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