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	hartrees
Energy at 0K	-193.234061
Energy at 298.15K	-193.243072
HF Energy	-193.234061
Nuclear repulsion energy	133.941362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3414	0.66
2	A	3179	3013	31.58
3	A	3176	3010	26.38
4	A	3170	3005	0.69
5	A	3149	2985	23.79
6	A	3093	2932	8.38
7	A	3078	2917	16.92
8	A	3039	2881	54.42
9	A	1582	1499	13.47
10	A	1565	1483	7.14
11	A	1556	1475	0.50
12	A	1549	1468	2.73
13	A	1474	1397	15.12
14	A	1455	1379	30.54
15	A	1454	1378	7.27
16	A	1407	1333	10.92
17	A	1315	1246	50.54
18	A	1225	1161	38.02
19	A	1185	1123	18.42
20	A	1112	1054	29.29
21	A	992	940	0.93
22	A	972	922	31.66
23	A	969	918	8.36
24	A	830	787	2.71
25	A	474	449	8.39
26	A	398	377	10.30
27	A	372	353	1.44
28	A	322	305	146.71
29	A	263	249	0.83
30	A	215	203	3.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.043	0.378
C2	-1.218	-0.755	-0.108
C3	1.299	-0.601	-0.092
O4	0.005	1.383	-0.168
H5	-0.006	0.048	1.481
H6	-2.150	-0.283	0.226
H7	-1.216	-0.786	-1.202
H8	-1.197	-1.779	0.279
H9	2.149	-0.007	0.253
H10	1.388	-1.620	0.297
H11	1.314	-0.628	-1.185
H12	-0.803	1.860	0.120

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5345	1.5244	1.4470	1.1029	2.1796	2.1585	2.1818	2.1542	2.1680	2.1502	2.0027
C2	1.5345		2.5213	2.4639	2.1533	1.0970	1.0945	1.0947	3.4681	2.7750	2.7542	2.6576
C3	1.5244	2.5213		2.3700	2.1438	3.4781	2.7547	2.7844	1.0932	1.0944	1.0943	3.2427
O4	1.4470	2.4639	2.3700		2.1219	2.7525	2.6951	3.4121	2.5900	3.3389	2.6069	0.9805
H5	1.1029	2.1533	2.1438	2.1219		2.5066	3.0585	2.4895	2.4812	2.4749	3.0509	2.4026
H6	2.1796	1.0970	3.4781	2.7525	2.5066		1.7788	1.7746	4.3085	3.7828	3.7563	2.5340
H7	2.1585	1.0945	2.7547	2.6951	3.0585	1.7788		1.7833	3.7477	3.1175	2.5341	2.9861
H8	2.1818	1.0947	2.7844	3.4121	2.4895	1.7746	1.7833		3.7864	2.5893	3.1258	3.6637
H9	2.1542	3.4681	1.0932	2.5900	2.4812	4.3085	3.7477	3.7864		1.7846	1.7759	3.4950
H10	2.1680	2.7750	1.0944	3.3389	2.4749	3.7828	3.1175	2.5893	1.7846		1.7850	4.1157
H11	2.1502	2.7542	1.0943	2.6069	3.0509	3.7563	2.5341	3.1258	1.7759	1.7850		3.5176
H12	2.0027	2.6576	3.2427	0.9805	2.4026	2.5340	2.9861	3.6637	3.4950	4.1157	3.5176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.748	C1	C2	H7	109.236
C1	C2	H8	111.056	C1	C3	H9	109.666
C1	C3	H10	110.691	C1	C3	H11	109.286
C1	O4	H12	109.674	C2	C1	C3	111.028
C2	C1	O4	111.426	C2	C1	H5	108.351
C3	C1	O4	105.772	C3	C1	H5	108.297
O4	C1	H5	111.933	H6	C2	H7	108.525
H6	C2	H8	108.132	H7	C2	H8	109.089
H9	C3	H10	109.329	H9	C3	H11	108.553
H10	C3	H11	109.282

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

using model chemistry: wB97X-D/3-21G*

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	-0.016
2	C	-0.620
3	C	-0.592
4	O	-0.576
5	H	0.192
6	H	0.196
7	H	0.222
8	H	0.206
9	H	0.225
10	H	0.197
11	H	0.219
12	H	0.347

	x	y	z	Total
	-1.337	-0.665	0.898	1.743
CHELPG
AIM
ESP

	x	y	z
x	5.327	-0.255	-0.091
y	-0.255	5.219	-0.082
z	-0.091	-0.082	4.589

<r²>	89.372
(<r²>)^1/2	9.454

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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