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	hartrees
Energy at 0K	-194.298420
Energy at 298.15K	-194.307351
HF Energy	-194.298420
Nuclear repulsion energy	134.170555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3755	3701	8.97
2	A	3066	3023	34.07
3	A	3059	3016	67.56
4	A	3050	3007	9.30
5	A	3034	2990	45.30
6	A	2985	2942	17.06
7	A	2967	2925	31.17
8	A	2898	2856	71.75
9	A	1484	1463	6.12
10	A	1470	1449	5.43
11	A	1461	1440	1.56
12	A	1455	1434	1.15
13	A	1400	1380	18.56
14	A	1382	1362	18.33
15	A	1363	1343	2.39
16	A	1344	1325	13.67
17	A	1263	1245	47.19
18	A	1160	1143	24.41
19	A	1129	1113	25.81
20	A	1068	1053	21.35
21	A	935	922	35.26
22	A	927	914	16.25
23	A	912	899	0.97
24	A	802	791	5.44
25	A	475	468	6.90
26	A	409	403	10.88
27	A	358	353	1.54
28	A	306	301	104.44
29	A	262	258	1.53
30	A	219	216	2.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.039	0.367
C2	-1.201	-0.782	-0.104
C3	1.330	-0.556	-0.090
O4	-0.044	1.377	-0.165
H5	-0.006	0.082	1.472
H6	-2.143	-0.328	0.235
H7	-1.219	-0.828	-1.200
H8	-1.163	-1.805	0.291
H9	2.163	0.072	0.246
H10	1.463	-1.565	0.317
H11	1.359	-0.611	-1.185
H12	-0.890	1.757	0.103

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5316	1.5247	1.4401	1.1061	2.1813	2.1678	2.1833	2.1638	2.1704	2.1618	1.9538
C2	1.5316		2.5415	2.4500	2.1590	1.0991	1.0972	1.0980	3.4884	2.8092	2.7850	2.5662
C3	1.5247	2.5415		2.3723	2.1520	3.4960	2.7931	2.8146	1.0956	1.0967	1.0972	3.2115
O4	1.4401	2.4500	2.3723		2.0874	2.7341	2.7043	3.4038	2.5964	3.3407	2.6386	0.9653
H5	1.1061	2.1590	2.1520	2.0874		2.5038	3.0727	2.5093	2.4911	2.4914	3.0670	2.3373
H6	2.1813	1.0991	3.4960	2.7341	2.5038		1.7791	1.7736	4.3247	3.8138	3.7905	2.4367
H7	2.1678	1.0972	2.7931	2.7043	3.0727	1.7791		1.7840	3.7861	3.1681	2.5872	2.9134
H8	2.1833	1.0980	2.8146	3.4038	2.5093	1.7736	1.7840		3.8192	2.6373	3.1576	3.5778
H9	2.1638	3.4884	1.0956	2.5964	2.4911	4.3247	3.7861	3.8192		1.7819	1.7777	3.4899
H10	2.1704	2.8092	1.0967	3.3407	2.4914	3.8138	3.1681	2.6373	1.7819		1.7829	4.0770
H11	2.1618	2.7850	1.0972	2.6386	3.0670	3.7905	2.5872	3.1576	1.7777	1.7829		3.5108
H12	1.9538	2.5662	3.2115	0.9653	2.3373	2.4367	2.9134	3.5778	3.4899	4.0770	3.5108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.845	C1	C2	H7	109.959
C1	C2	H8	111.396	C1	C3	H9	110.243
C1	C3	H10	110.809	C1	C3	H11	109.982
C1	O4	H12	107.912	C2	C1	C3	112.186
C2	C1	O4	111.410	C2	C1	H5	108.381
C3	C1	O4	106.505	C3	C1	H5	108.306
O4	C1	H5	110.000	H6	C2	H7	108.145
H6	C2	H8	107.694	H7	C2	H8	108.701
H9	C3	H10	108.746	H9	C3	H11	108.311
H10	C3	H11	108.691

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

using model chemistry: B97D3/6-311G**

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	-0.002
2	C	-0.292
3	C	-0.279
4	O	-0.385
5	H	0.095
6	H	0.094
7	H	0.111
8	H	0.102
9	H	0.116
10	H	0.100
11	H	0.108
12	H	0.230

	x	y	z	Total
	-1.118	-0.652	0.823	1.533
CHELPG
AIM
ESP

	x	y	z
x	6.703	-0.124	-0.053
y	-0.124	6.237	-0.004
z	-0.053	-0.004	5.647

<r²>	89.817
(<r²>)^1/2	9.477

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

using model chemistry: B97D3/6-311G**

States and conformations

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