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	hartrees
Energy at 0K	-193.187102
Energy at 298.15K	-193.195958
Nuclear repulsion energy	132.331815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	3263	10.16
2	A	3056	3036	27.48
3	A	3055	3035	47.70
4	A	3046	3026	6.49
5	A	3020	3000	32.34
6	A	2987	2967	10.17
7	A	2964	2945	23.54
8	A	2888	2869	65.78
9	A	1542	1532	7.15
10	A	1526	1516	6.03
11	A	1520	1510	0.24
12	A	1511	1501	1.47
13	A	1424	1415	6.82
14	A	1407	1398	4.47
15	A	1398	1389	21.82
16	A	1355	1346	9.79
17	A	1269	1260	44.75
18	A	1177	1169	27.90
19	A	1124	1117	11.10
20	A	1061	1054	18.28
21	A	956	950	0.82
22	A	921	915	0.86
23	A	897	891	40.37
24	A	782	777	3.64
25	A	450	447	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)