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	hartrees
Energy at 0K	-193.203504
Energy at 298.15K	-193.212742
HF Energy	-193.203504
Nuclear repulsion energy	135.744833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4175	3784	43.86
2	A	3237	2934	45.65
3	A	3232	2930	86.40
4	A	3222	2920	0.72
5	A	3208	2908	49.90
6	A	3167	2870	13.18
7	A	3153	2857	34.11
8	A	3120	2828	57.16
9	A	1625	1473	5.04
10	A	1614	1463	3.33
11	A	1604	1454	2.34
12	A	1599	1449	0.44
13	A	1557	1411	19.98
14	A	1541	1396	21.66
15	A	1515	1373	0.97
16	A	1498	1358	14.51
17	A	1381	1252	76.32
18	A	1292	1171	45.99
19	A	1260	1142	13.25
20	A	1165	1056	25.62
21	A	1062	962	49.53
22	A	1018	923	0.08
23	A	1002	908	0.18
24	A	875	793	2.72
25	A	519	470	7.99
26	A	446	405	10.03
27	A	387	351	1.52
28	A	307	278	115.67
29	A	284	257	6.40
30	A	236	214	6.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.048	0.357
C2	-1.179	-0.796	-0.100
C3	1.332	-0.529	-0.087
O4	-0.077	1.353	-0.167
H5	-0.008	0.101	1.444
H6	-2.117	-0.357	0.223
H7	-1.194	-0.869	-1.181
H8	-1.122	-1.796	0.314
H9	2.145	0.101	0.251
H10	1.474	-1.523	0.319
H11	1.374	-0.586	-1.168
H12	-0.870	1.770	0.113

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5210	1.5166	1.4084	1.0880	2.1613	2.1529	2.1594	2.1468	2.1537	2.1475	1.9454
C2	1.5210		2.5252	2.4153	2.1349	1.0855	1.0836	1.0838	3.4605	2.7824	2.7752	2.5929
C3	1.5166	2.5252		2.3520	2.1299	3.4678	2.7740	2.7912	1.0822	1.0836	1.0836	3.1896
O4	1.4084	2.4153	2.3520		2.0410	2.6899	2.6852	3.3520	2.5846	3.3036	2.6206	0.9389
H5	1.0880	2.1349	2.1299	2.0410		2.4795	3.0392	2.4728	2.4615	2.4705	3.0340	2.3014
H6	2.1613	1.0855	3.4678	2.6899	2.4795		1.7569	1.7521	4.2870	3.7774	3.7654	2.4676
H7	2.1529	1.0836	2.7740	2.6852	3.0392	1.7569		1.7608	3.7604	3.1298	2.5836	2.9569
H8	2.1594	1.0838	2.7912	3.3520	2.4728	1.7521	1.7608		3.7784	2.6105	3.1451	3.5801
H9	2.1468	3.4605	1.0822	2.5846	2.4615	4.2870	3.7604	3.7784		1.7588	1.7552	3.4490
H10	2.1537	2.7824	1.0836	3.3036	2.4705	3.7774	3.1298	2.6105	1.7588		1.7602	4.0476
H11	2.1475	2.7752	1.0836	2.6206	3.0340	3.7654	2.5836	3.1451	1.7552	1.7602		3.4972
H12	1.9454	2.5929	3.1896	0.9389	2.3014	2.4676	2.9569	3.5801	3.4490	4.0476	3.4972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.922	C1	C2	H7	110.370
C1	C2	H8	110.873	C1	C3	H9	110.277
C1	C3	H10	110.748	C1	C3	H11	110.252
C1	O4	H12	110.344	C2	C1	C3	112.468
C2	C1	O4	111.014	C2	C1	H5	108.688
C3	C1	O4	106.991	C3	C1	H5	108.598
O4	C1	H5	109.003	H6	C2	H7	108.182
H6	C2	H8	107.737	H7	C2	H8	108.660
H9	C3	H10	108.604	H9	C3	H11	108.272
H10	C3	H11	108.622

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

using model chemistry: HF/Def2TZVPP

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	0.278
2	C	-0.189
3	C	-0.172
4	O	-0.428
5	H	0.004
6	H	0.042
7	H	0.061
8	H	0.046
9	H	0.068
10	H	0.041
11	H	0.056
12	H	0.193

	x	y	z	Total
	-1.142	-0.741	0.935	1.651
CHELPG
AIM
ESP

	x	y	z
x	6.357	-0.095	-0.037
y	-0.095	6.013	-0.006
z	-0.037	-0.006	5.526

<r²>	88.425
(<r²>)^1/2	9.403

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

using model chemistry: HF/Def2TZVPP

States and conformations

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