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	hartrees
Energy at 0K	-194.196638
Energy at 298.15K	-194.205623
Nuclear repulsion energy	134.246962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3677	3507	3.00
2	A	3174	3028	23.58
3	A	3165	3019	49.78
4	A	3158	3012	4.60
5	A	3138	2993	32.82
6	A	3075	2932	13.72
7	A	3057	2915	22.52
8	A	3013	2873	59.37
9	A	1549	1477	10.54
10	A	1537	1466	7.32
11	A	1529	1458	0.42
12	A	1522	1451	1.98
13	A	1459	1392	12.79
14	A	1444	1377	27.92
15	A	1433	1367	2.67
16	A	1394	1329	13.97
17	A	1287	1228	34.16
18	A	1216	1160	31.31
19	A	1173	1119	27.39
20	A	1109	1058	37.54
21	A	984	939	0.79
22	A	964	919	43.75
23	A	959	914	1.53
24	A	834	795	9.04
25	A	474	452	9.43
26	A	401	382	13.16
27	A	358	342	5.57
28	A	316	301	154.12
29	A	262	250	2.59
30	A	219	209	5.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.023	0.375
C2	-1.213	-0.760	-0.106
C3	1.313	-0.576	-0.092
O4	-0.016	1.376	-0.162
H5	-0.007	0.069	1.475
H6	-2.145	-0.297	0.235
H7	-1.224	-0.790	-1.199
H8	-1.194	-1.787	0.271
H9	2.149	0.044	0.240
H10	1.442	-1.586	0.304
H11	1.332	-0.619	-1.184
H12	-0.841	1.827	0.096

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5230	1.5158	1.4562	1.1005	2.1745	2.1547	2.1716	2.1517	2.1613	2.1482	2.0103
C2	1.5230		2.5326	2.4494	2.1546	1.0956	1.0935	1.0940	3.4734	2.8106	2.7669	2.6210
C3	1.5158	2.5326		2.3626	2.1477	3.4847	2.7765	2.8081	1.0918	1.0934	1.0932	3.2325
O4	1.4562	2.4494	2.3626		2.0950	2.7368	2.6886	3.4031	2.5736	3.3349	2.6160	0.9752
H5	1.1005	2.1546	2.1477	2.0950		2.4985	3.0613	2.5107	2.4842	2.4919	3.0555	2.3848
H6	2.1745	1.0956	3.4847	2.7368	2.4985		1.7748	1.7677	4.3071	3.8124	3.7691	2.4955
H7	2.1547	1.0935	2.7765	2.6886	3.0613	1.7748		1.7766	3.7604	3.1628	2.5614	2.9448
H8	2.1716	1.0940	2.8081	3.4031	2.5107	1.7677	1.7766		3.8114	2.6441	3.1402	3.6348
H9	2.1517	3.4734	1.0918	2.5736	2.4842	4.3071	3.7604	3.8114		1.7779	1.7705	3.4844
H10	2.1613	2.8106	1.0934	3.3349	2.4919	3.8124	3.1628	2.6441	1.7779		1.7786	4.1119
H11	2.1482	2.7669	1.0932	2.6160	3.0555	3.7691	2.5614	3.1402	1.7705	1.7786		3.5135
H12	2.0103	2.6210	3.2325	0.9752	2.3848	2.4955	2.9448	3.6348	3.4844	4.1119	3.5135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.239	C1	C2	H7	109.788
C1	C2	H8	111.100	C1	C3	H9	110.150
C1	C3	H10	110.822	C1	C3	H11	109.790
C1	O4	H12	109.968	C2	C1	C3	112.905
C2	C1	O4	110.583	C2	C1	H5	109.374
C3	C1	O4	105.284	C3	C1	H5	109.324
O4	C1	H5	109.261	H6	C2	H7	108.340
H6	C2	H8	107.669	H7	C2	H8	108.613
H9	C3	H10	108.905	H9	C3	H11	108.254
H10	C3	H11	108.864

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

using model chemistry: B1B95/6-31G

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	0.054
2	C	-0.459
3	C	-0.431
4	O	-0.615
5	H	0.143
6	H	0.143
7	H	0.169
8	H	0.154
9	H	0.172
10	H	0.145
11	H	0.165
12	H	0.361

	x	y	z	Total
	-1.381	-0.868	0.991	1.909
CHELPG
AIM
ESP

	x	y	z
x	5.649	-0.239	-0.099
y	-0.239	5.560	-0.088
z	-0.099	-0.088	4.852

<r²>	89.337
(<r²>)^1/2	9.452

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

using model chemistry: B1B95/6-31G

States and conformations

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