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	hartrees
Energy at 0K	-194.093179
Energy at 298.15K	-194.102064
Nuclear repulsion energy	133.944270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3627	3568	2.89
2	A	3080	3029	23.08
3	A	3072	3021	43.03
4	A	3064	3013	8.92
5	A	3045	2995	33.19
6	A	2993	2943	12.64
7	A	2974	2925	23.39
8	A	2890	2842	70.37
9	A	1492	1467	5.30
10	A	1480	1456	5.08
11	A	1469	1445	1.53
12	A	1463	1439	1.11
13	A	1407	1384	22.14
14	A	1386	1363	17.59
15	A	1364	1341	1.53
16	A	1344	1322	18.34
17	A	1260	1239	50.11
18	A	1164	1144	30.92
19	A	1138	1120	24.53
20	A	1071	1053	21.89
21	A	948	933	33.58
22	A	929	913	5.54
23	A	907	892	0.46
24	A	814	800	3.67
25	A	468	461	6.84
26	A	402	396	9.65
27	A	349	344	2.50
28	A	313	308	107.85
29	A	265	260	1.52
30	A	219	215	4.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.042	0.367
C2	-1.209	-0.771	-0.104
C3	1.325	-0.566	-0.090
O4	-0.029	1.376	-0.165
H5	-0.005	0.078	1.481
H6	-2.155	-0.306	0.228
H7	-1.223	-0.826	-1.207
H8	-1.186	-1.799	0.299
H9	2.169	0.061	0.242
H10	1.455	-1.580	0.324
H11	1.354	-0.627	-1.191
H12	-0.887	1.763	0.103

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5324	1.5259	1.4368	1.1138	2.1891	2.1750	2.1912	2.1705	2.1777	2.1692	1.9548
C2	1.5324		2.5420	2.4503	2.1635	1.1058	1.1037	1.1042	3.4956	2.8164	2.7875	2.5621
C3	1.5259	2.5420		2.3680	2.1564	3.5042	2.7941	2.8240	1.1021	1.1028	1.1037	3.2172
O4	1.4368	2.4503	2.3680		2.0958	2.7391	2.7129	3.4103	2.5929	3.3429	2.6415	0.9787
H5	1.1138	2.1635	2.1564	2.0958		2.5172	3.0856	2.5122	2.5020	2.4939	3.0797	2.3478
H6	2.1891	1.1058	3.5042	2.7391	2.5172		1.7887	1.7814	4.3393	3.8294	3.7991	2.4292
H7	2.1750	1.1037	2.7941	2.7129	3.0856	1.7887		1.7926	3.7933	3.1747	2.5846	2.9206
H8	2.1912	1.1042	2.8240	3.4103	2.5122	1.7814	1.7926		3.8358	2.6498	3.1692	3.5789
H9	2.1705	3.4956	1.1021	2.5929	2.5020	4.3393	3.7933	3.8358		1.7912	1.7867	3.5002
H10	2.1777	2.8164	1.1028	3.3429	2.4939	3.8294	3.1747	2.6498	1.7912		1.7922	4.0870
H11	2.1692	2.7875	1.1037	2.6415	3.0797	3.7991	2.5846	3.1692	1.7867	1.7922		3.5225
H12	1.9548	2.5621	3.2172	0.9787	2.3478	2.4292	2.9206	3.5789	3.5002	4.0870	3.5225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.120	C1	C2	H7	110.132
C1	C2	H8	111.383	C1	C3	H9	110.322
C1	C3	H10	110.846	C1	C3	H11	110.124
C1	O4	H12	106.508	C2	C1	C3	112.444
C2	C1	O4	111.189	C2	C1	H5	108.659
C3	C1	O4	106.082	C3	C1	H5	108.544
O4	C1	H5	109.864	H6	C2	H7	108.104
H6	C2	H8	107.423	H7	C2	H8	108.560
H9	C3	H10	108.657	H9	C3	H11	108.191
H10	C3	H11	108.634

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

using model chemistry: PBEPBEultrafine/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	0.099
2	C	-0.495
3	C	-0.478
4	O	-0.584
5	H	0.123
6	H	0.145
7	H	0.167
8	H	0.156
9	H	0.170
10	H	0.153
11	H	0.164
12	H	0.379

	x	y	z	Total
	-1.148	-0.603	0.749	1.498
CHELPG
AIM
ESP

	x	y	z
x	6.049	-0.184	-0.075
y	-0.184	5.772	-0.048
z	-0.075	-0.048	5.132

<r²>	89.710
(<r²>)^1/2	9.472

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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