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	hartrees
Energy at 0K	-194.322282
Energy at 298.15K	-194.331158
HF Energy	-194.322282
Nuclear repulsion energy	134.250111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3681	11.41
2	A	3064	3017	27.74
3	A	3057	3010	55.65
4	A	3048	3002	7.35
5	A	3035	2989	38.24
6	A	2985	2940	15.91
7	A	2969	2924	27.82
8	A	2908	2863	57.70
9	A	1479	1457	6.71
10	A	1468	1445	4.62
11	A	1457	1435	1.58
12	A	1453	1431	0.65
13	A	1392	1371	15.20
14	A	1379	1358	21.56
15	A	1362	1341	0.93
16	A	1339	1319	9.72
17	A	1254	1234	41.25
18	A	1159	1142	22.52
19	A	1123	1106	28.28
20	A	1062	1046	19.07
21	A	931	917	15.73
22	A	924	910	40.39
23	A	911	897	1.22
24	A	798	786	7.56
25	A	474	466	5.36
26	A	407	401	9.30
27	A	360	354	1.33
28	A	278	274	86.46
29	A	255	251	7.30
30	A	211	208	7.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.038	0.364
C2	-1.188	-0.798	-0.103
C3	1.335	-0.540	-0.091
O4	-0.063	1.381	-0.161
H5	-0.006	0.086	1.466
H6	-2.135	-0.355	0.227
H7	-1.199	-0.863	-1.197
H8	-1.134	-1.812	0.307
H9	2.162	0.091	0.247
H10	1.473	-1.546	0.318
H11	1.368	-0.599	-1.184
H12	-0.920	1.753	0.082

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5275	1.5217	1.4431	1.1029	2.1773	2.1661	2.1722	2.1633	2.1620	2.1604	1.9678
C2	1.5275		2.5354	2.4521	2.1539	1.0966	1.0951	1.0957	3.4829	2.7960	2.7819	2.5718
C3	1.5217	2.5354		2.3762	2.1476	3.4888	2.7836	2.8056	1.0936	1.0945	1.0952	3.2203
O4	1.4431	2.4521	2.3762		2.0802	2.7301	2.7198	3.4001	2.6038	3.3396	2.6483	0.9653
H5	1.1029	2.1539	2.1476	2.0802		2.5022	3.0680	2.4936	2.4873	2.4839	3.0625	2.3518
H6	2.1773	1.0966	3.4888	2.7301	2.5022		1.7773	1.7700	4.3197	3.8008	3.7842	2.4374
H7	2.1661	1.0951	2.7836	2.7198	3.0680	1.7773		1.7792	3.7803	3.1468	2.5812	2.9255
H8	2.1722	1.0957	2.8056	3.4001	2.4936	1.7700	1.7792		3.8063	2.6210	3.1552	3.5792
H9	2.1633	3.4829	1.0936	2.6038	2.4873	4.3197	3.7803	3.8063		1.7769	1.7754	3.5052
H10	2.1620	2.7960	1.0945	3.3396	2.4839	3.8008	3.1468	2.6210	1.7769		1.7780	4.0825
H11	2.1604	2.7819	1.0952	2.6483	3.0625	3.7842	2.5812	3.1552	1.7754	1.7780		3.5172
H12	1.9678	2.5718	3.2203	0.9653	2.3518	2.4374	2.9255	3.5792	3.5052	4.0825	3.5172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.080	C1	C2	H7	110.279
C1	C2	H8	110.726	C1	C3	H9	110.550
C1	C3	H10	110.394	C1	C3	H11	110.229
C1	O4	H12	107.929	C2	C1	C3	112.506
C2	C1	O4	111.240	C2	C1	H5	108.873
C3	C1	O4	106.507	C3	C1	H5	108.774
O4	C1	H5	108.847	H6	C2	H7	108.376
H6	C2	H8	107.680	H7	C2	H8	108.607
H9	C3	H10	108.604	H9	C3	H11	108.422
H10	C3	H11	108.582

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.679
2	C	-0.603
3	C	-0.538
4	O	-0.569
5	H	0.100
6	H	0.108
7	H	0.154
8	H	0.146
9	H	0.118
10	H	0.152
11	H	0.157
12	H	0.098

	x	y	z	Total
	-1.066	-0.858	0.804	1.587
CHELPG
AIM
ESP

	x	y	z
x	7.579	-0.053	-0.001
y	-0.053	7.254	-0.019
z	-0.001	-0.019	6.535

<r²>	89.972
(<r²>)^1/2	9.485

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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