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	hartrees
Energy at 0K	-193.811679
Energy at 298.15K	-193.820730
HF Energy	-193.133333
Nuclear repulsion energy	134.247317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3692	15.15
2	A	3157	3029	25.07
3	A	3151	3023	52.18
4	A	3144	3017	2.65
5	A	3128	3001	33.62
6	A	3063	2938	13.18
7	A	3048	2924	22.81
8	A	2998	2876	66.56
9	A	1509	1447	4.40
10	A	1500	1439	5.01
11	A	1488	1428	3.49
12	A	1481	1421	1.03
13	A	1453	1394	18.81
14	A	1421	1363	19.33
15	A	1399	1342	1.73
16	A	1382	1326	12.83
17	A	1302	1249	58.23
18	A	1208	1159	34.83
19	A	1176	1129	12.41
20	A	1115	1070	19.88
21	A	995	955	31.03
22	A	956	917	1.39
23	A	929	892	0.05
24	A	842	808	3.76
25	A	484	465	7.69
26	A	415	399	10.45
27	A	360	345	1.59
28	A	319	306	104.23
29	A	276	265	1.43
30	A	225	216	3.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.045	0.368
C2	-1.202	-0.777	-0.104
C3	1.327	-0.556	-0.089
O4	-0.041	1.368	-0.167
H5	-0.007	0.084	1.480
H6	-2.150	-0.317	0.236
H7	-1.217	-0.822	-1.208
H8	-1.164	-1.807	0.295
H9	2.168	0.074	0.250
H10	1.458	-1.575	0.319
H11	1.356	-0.608	-1.193
H12	-0.880	1.755	0.113

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5314	1.5260	1.4279	1.1129	2.1853	2.1726	2.1892	2.1698	2.1792	2.1670	1.9405
C2	1.5314		2.5389	2.4396	2.1628	1.1069	1.1054	1.1055	3.4932	2.8093	2.7848	2.5611
C3	1.5260	2.5389		2.3627	2.1568	3.5005	2.7925	2.8139	1.1036	1.1047	1.1053	3.2027
O4	1.4279	2.4396	2.3627		2.0888	2.7295	2.6951	3.3994	2.5939	3.3384	2.6281	0.9659
H5	1.1129	2.1628	2.1568	2.0888		2.5099	3.0842	2.5137	2.4982	2.4995	3.0787	2.3285
H6	2.1853	1.1069	3.5005	2.7295	2.5099		1.7920	1.7872	4.3351	3.8218	3.7966	2.4330
H7	2.1726	1.1054	2.7925	2.6951	3.0842	1.7920		1.7981	3.7929	3.1711	2.5818	2.9155
H8	2.1892	1.1055	2.8139	3.3994	2.5137	1.7872	1.7981		3.8260	2.6326	3.1623	3.5776
H9	2.1698	3.4932	1.1036	2.5939	2.4982	4.3351	3.7929	3.8260		1.7959	1.7904	3.4838
H10	2.1792	2.8093	1.1047	3.3384	2.4995	3.8218	3.1711	2.6326	1.7959		1.7970	4.0741
H11	2.1670	2.7848	1.1053	2.6281	3.0787	3.7966	2.5818	3.1623	1.7904	1.7970		3.5055
H12	1.9405	2.5611	3.2027	0.9659	2.3285	2.4330	2.9155	3.5776	3.4838	4.0741	3.5055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.816	C1	C2	H7	109.915
C1	C2	H8	111.216	C1	C3	H9	110.166
C1	C3	H10	110.849	C1	C3	H11	109.846
C1	O4	H12	106.725	C2	C1	C3	112.275
C2	C1	O4	111.007	C2	C1	H5	108.723
C3	C1	O4	106.187	C3	C1	H5	108.621
O4	C1	H5	109.980	H6	C2	H7	108.197
H6	C2	H8	107.769	H7	C2	H8	108.839
H9	C3	H10	108.826	H9	C3	H11	108.293
H10	C3	H11	108.805

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

using model chemistry: QCISD/cc-pVDZ

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

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