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	hartrees
Energy at 0K	-194.282487
Energy at 298.15K	-194.291488
Nuclear repulsion energy	134.741867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3618	9.23
2	A	3152	3016	24.37
3	A	3146	3010	50.74
4	A	3139	3003	5.30
5	A	3120	2985	34.43
6	A	3066	2933	12.52
7	A	3048	2916	24.13
8	A	2981	2852	68.60
9	A	1535	1469	5.70
10	A	1524	1458	4.68
11	A	1513	1447	1.50
12	A	1507	1442	0.91
13	A	1454	1391	21.90
14	A	1433	1371	20.37
15	A	1410	1349	1.09
16	A	1391	1331	18.78
17	A	1296	1240	57.81
18	A	1203	1151	42.32
19	A	1179	1128	18.04
20	A	1102	1054	24.54
21	A	986	944	36.55
22	A	958	917	2.05
23	A	935	894	0.43
24	A	837	801	2.78
25	A	482	461	8.09
26	A	414	396	10.07
27	A	360	344	2.88
28	A	318	304	118.80
29	A	271	259	1.40
30	A	226	217	4.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.044	0.363
C2	-1.201	-0.772	-0.103
C3	1.321	-0.559	-0.088
O4	-0.036	1.366	-0.166
H5	-0.006	0.085	1.467
H6	-2.142	-0.314	0.228
H7	-1.217	-0.830	-1.197
H8	-1.170	-1.791	0.300
H9	2.157	0.065	0.244
H10	1.452	-1.566	0.323
H11	1.354	-0.621	-1.182
H12	-0.872	1.767	0.112

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5260	1.5197	1.4246	1.1044	2.1777	2.1642	2.1783	2.1587	2.1671	2.1584	1.9478
C2	1.5260		2.5311	2.4352	2.1512	1.0979	1.0959	1.0963	3.4776	2.8014	2.7773	2.5689
C3	1.5197	2.5311		2.3567	2.1435	3.4866	2.7833	2.8066	1.0944	1.0953	1.0958	3.2030
O4	1.4246	2.4352	2.3567		2.0757	2.7229	2.6976	3.3867	2.5824	3.3239	2.6288	0.9677
H5	1.1044	2.1512	2.1435	2.0757		2.5018	3.0663	2.4980	2.4846	2.4818	3.0599	2.3268
H6	2.1777	1.0979	3.4866	2.7229	2.5018		1.7757	1.7692	4.3158	3.8069	3.7823	2.4410
H7	2.1642	1.0959	2.7833	2.6976	3.0663	1.7757		1.7797	3.7762	3.1585	2.5797	2.9281
H8	2.1783	1.0963	2.8066	3.3867	2.4980	1.7692	1.7797		3.8104	2.6320	3.1523	3.5753
H9	2.1587	3.4776	1.0944	2.5824	2.4846	4.3158	3.7762	3.8104		1.7786	1.7739	3.4764
H10	2.1671	2.8014	1.0953	3.3239	2.4818	3.8069	3.1585	2.6320	1.7786		1.7795	4.0682
H11	2.1584	2.7773	1.0958	2.6288	3.0599	3.7823	2.5797	3.1523	1.7739	1.7795		3.5111
H12	1.9478	2.5689	3.2030	0.9677	2.3268	2.4410	2.9281	3.5753	3.4764	4.0682	3.5111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.138	C1	C2	H7	110.186
C1	C2	H8	111.284	C1	C3	H9	110.277
C1	C3	H10	110.898	C1	C3	H11	110.171
C1	O4	H12	107.482	C2	C1	C3	112.412
C2	C1	O4	111.198	C2	C1	H5	108.677
C3	C1	O4	106.303	C3	C1	H5	108.510
O4	C1	H5	109.677	H6	C2	H7	108.080
H6	C2	H8	107.478	H7	C2	H8	108.557
H9	C3	H10	108.636	H9	C3	H11	108.173
H10	C3	H11	108.616

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	0.102	0.534
2	C	-0.522	-0.515
3	C	-0.505	-0.420
4	O	-0.627	-0.651
5	H	0.137	-0.049
6	H	0.155	0.110
7	H	0.178	0.134
8	H	0.166	0.127
9	H	0.181	0.117
10	H	0.162	0.091
11	H	0.175	0.130
12	H	0.399	0.390

	x	y	z	Total
	-1.176	-0.637	0.829	1.574
CHELPG
AIM
ESP	-1.156	-0.664	0.825	1.568

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	88.845
(<r²>)^1/2	9.426

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

using model chemistry: B3PW91/6-31G*

States and conformations

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