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	hartrees
Energy at 0K	-193.191356
Energy at 298.15K	-193.200619
HF Energy	-193.191356
Nuclear repulsion energy	135.616094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4160	3780	40.40
2	A	3247	2950	46.87
3	A	3240	2944	85.93
4	A	3230	2935	1.17
5	A	3215	2922	50.43
6	A	3173	2883	12.54
7	A	3158	2870	33.91
8	A	3131	2845	58.87
9	A	1627	1478	5.14
10	A	1616	1469	3.25
11	A	1607	1460	1.93
12	A	1602	1455	0.51
13	A	1561	1418	17.91
14	A	1545	1403	23.18
15	A	1520	1381	3.32
16	A	1500	1363	16.40
17	A	1380	1254	74.30
18	A	1294	1176	45.15
19	A	1262	1147	13.60
20	A	1165	1058	28.98
21	A	1061	964	50.11
22	A	1020	927	0.10
23	A	1006	914	0.13
24	A	875	795	3.11
25	A	520	472	9.49
26	A	447	406	12.17
27	A	388	352	1.57
28	A	318	289	135.69
29	A	285	259	1.81
30	A	235	213	5.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.047	0.358
C2	-1.184	-0.789	-0.101
C3	1.330	-0.536	-0.088
O4	-0.067	1.355	-0.165
H5	-0.007	0.097	1.446
H6	-2.122	-0.345	0.223
H7	-1.201	-0.863	-1.182
H8	-1.133	-1.790	0.315
H9	2.147	0.088	0.252
H10	1.464	-1.533	0.317
H11	1.372	-0.592	-1.170
H12	-0.872	1.766	0.101

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5226	1.5168	1.4103	1.0891	2.1639	2.1564	2.1605	2.1480	2.1532	2.1493	1.9450
C2	1.5226		2.5269	2.4193	2.1362	1.0865	1.0845	1.0848	3.4633	2.7823	2.7783	2.5821
C3	1.5168	2.5269		2.3523	2.1308	3.4705	2.7770	2.7934	1.0831	1.0847	1.0845	3.1904
O4	1.4103	2.4193	2.3523		2.0444	2.6950	2.6917	3.3560	2.5852	3.3045	2.6218	0.9416
H5	1.0891	2.1362	2.1308	2.0444		2.4822	3.0424	2.4719	2.4629	2.4694	3.0365	2.3106
H6	2.1639	1.0865	3.4705	2.6950	2.4822		1.7581	1.7531	4.2908	3.7784	3.7694	2.4561
H7	2.1564	1.0845	2.7770	2.6917	3.0424	1.7581		1.7624	3.7651	3.1305	2.5878	2.9441
H8	2.1605	1.0848	2.7934	3.3560	2.4719	1.7531	1.7624		3.7807	2.6101	3.1495	3.5720
H9	2.1480	3.4633	1.0831	2.5852	2.4629	4.2908	3.7651	3.7807		1.7604	1.7566	3.4572
H10	2.1532	2.7823	1.0847	3.3045	2.4694	3.7784	3.1305	2.6101	1.7604		1.7620	4.0478
H11	2.1493	2.7783	1.0845	2.6218	3.0365	3.7694	2.5878	3.1495	1.7566	1.7620		3.4941
H12	1.9450	2.5821	3.1904	0.9416	2.3106	2.4561	2.9441	3.5720	3.4572	4.0478	3.4941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.964	C1	C2	H7	110.480
C1	C2	H8	110.794	C1	C3	H9	110.302
C1	C3	H10	110.624	C1	C3	H11	110.327
C1	O4	H12	109.974	C2	C1	C3	112.481
C2	C1	O4	111.096	C2	C1	H5	108.618
C3	C1	O4	106.895	C3	C1	H5	108.588
O4	C1	H5	109.086	H6	C2	H7	108.152
H6	C2	H8	107.685	H7	C2	H8	108.666
H9	C3	H10	108.599	H9	C3	H11	108.277
H10	C3	H11	108.648

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

using model chemistry: HF/TZVP

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	0.171
2	C	-0.291
3	C	-0.242
4	O	-0.437
5	H	0.049
6	H	0.074
7	H	0.088
8	H	0.078
9	H	0.095
10	H	0.068
11	H	0.080
12	H	0.268

	x	y	z	Total
	-1.223	-0.850	0.998	1.793
CHELPG
AIM
ESP

	x	y	z
x	6.084	-0.113	-0.038
y	-0.113	5.785	-0.020
z	-0.038	-0.020	5.371

<r²>	88.581
(<r²>)^1/2	9.412

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

using model chemistry: HF/TZVP

States and conformations

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