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	hartrees
Energy at 0K	-37.736827
Energy at 298.15K	-37.745710
Nuclear repulsion energy	78.332156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3788	3658	7.46
2	A	3127	3020	47.08
3	A	3123	3016	84.58
4	A	3112	3006	17.72
5	A	3094	2987	53.34
6	A	3049	2945	17.87
7	A	3031	2927	32.46
8	A	2994	2891	76.50
9	A	1508	1457	6.99
10	A	1496	1444	4.33
11	A	1487	1436	1.37
12	A	1481	1431	1.10
13	A	1430	1381	23.93
14	A	1411	1363	19.39
15	A	1380	1333	0.60
16	A	1358	1311	21.85
17	A	1274	1231	58.97
18	A	1176	1136	34.84
19	A	1145	1106	33.11
20	A	1080	1043	20.07
21	A	959	926	34.30
22	A	939	907	1.83
23	A	914	883	1.25
24	A	813	786	3.76
25	A	461	445	7.53
26	A	402	388	10.33
27	A	352	340	3.69
28	A	308	297	125.18
29	A	259	250	2.82
30	A	219	211	3.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.053	0.375
C2	-1.158	-0.849	-0.099
C3	1.374	-0.480	-0.083
O4	-0.114	1.386	-0.182
H5	-0.009	0.114	1.483
H6	-2.136	-0.443	0.223
H7	-1.159	-0.922	-1.201
H8	-1.065	-1.868	0.320
H9	2.179	0.193	0.255
H10	1.558	-1.488	0.329
H11	1.408	-0.536	-1.185
H12	-0.976	1.742	0.096

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5460	1.5390	1.4495	1.1097	2.2029	2.1874	2.1993	2.1824	2.1881	2.1794	1.9737
C2	1.5460		2.5594	2.4684	2.1791	1.1064	1.1044	1.1057	3.5146	2.8230	2.8048	2.6052
C3	1.5390	2.5594		2.3885	2.1719	3.5239	2.8038	2.8352	1.1028	1.1042	1.1041	3.2400
O4	1.4495	2.4684	2.3885		2.0976	2.7566	2.7301	3.4271	2.6215	3.3636	2.6489	0.9742
H5	1.1097	2.1791	2.1719	2.0976		2.5343	3.0974	2.5288	2.5103	2.5204	3.0900	2.3473
H6	2.2029	1.1064	3.5239	2.7566	2.5343		1.7915	1.7855	4.3624	3.8405	3.8151	2.4774
H7	2.1874	1.1044	2.8038	2.7301	3.0974	1.7915		1.7938	3.8089	3.1689	2.5962	2.9685
H8	2.1993	1.1057	2.8352	3.4271	2.5288	1.7855	1.7938		3.8443	2.6503	3.1871	3.6186
H9	2.1824	3.5146	1.1028	2.6215	2.5103	4.3624	3.8089	3.8443		1.7938	1.7892	3.5193
H10	2.1881	2.8230	1.1042	3.3636	2.5204	3.8405	3.1689	2.6503	1.7938		1.7946	4.1125
H11	2.1794	2.8048	1.1041	2.6489	3.0900	3.8151	2.5962	3.1871	1.7892	1.7946		3.5386
H12	1.9737	2.6052	3.2400	0.9742	2.3473	2.4774	2.9685	3.6186	3.5193	4.1125	3.5386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.222	C1	C2	H7	110.126
C1	C2	H8	110.981	C1	C3	H9	110.316
C1	C3	H10	110.680	C1	C3	H11	109.996
C1	O4	H12	107.416	C2	C1	C3	112.120
C2	C1	O4	110.938	C2	C1	H5	109.172
C3	C1	O4	106.076	C3	C1	H5	109.087
O4	C1	H5	109.376	H6	C2	H7	108.256
H6	C2	H8	107.640	H7	C2	H8	108.512
H9	C3	H10	108.739	H9	C3	H11	108.338
H10	C3	H11	108.715

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

using model chemistry: B3LYP/CEP-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	0.018
2	C	-0.487
3	C	-0.440
4	O	-0.483
5	H	0.127
6	H	0.154
7	H	0.157
8	H	0.140
9	H	0.177
10	H	0.134
11	H	0.144
12	H	0.359

	x	y	z	Total
	-1.166	-0.939	0.946	1.771
CHELPG
AIM
ESP

	x	y	z
x	6.008	-0.163	-0.074
y	-0.163	5.567	-0.033
z	-0.074	-0.033	4.838

<r²>	78.023
(<r²>)^1/2	8.833

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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