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	hartrees
Energy at 0K	-193.807540
Energy at 298.15K	-193.816529
Nuclear repulsion energy	134.139229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3656	22.59
2	A	3172	3041	19.79
3	A	3163	3033	40.01
4	A	3156	3027	4.76
5	A	3144	3015	28.37
6	A	3067	2941	13.19
7	A	3053	2928	18.01
8	A	3034	2910	45.47
9	A	1499	1438	7.07
10	A	1487	1426	3.97
11	A	1477	1416	2.12
12	A	1473	1412	0.42
13	A	1422	1363	23.40
14	A	1397	1340	18.21
15	A	1372	1316	0.86
16	A	1361	1305	7.71
17	A	1275	1222	39.88
18	A	1188	1139	25.05
19	A	1148	1101	31.03
20	A	1102	1057	18.96
21	A	972	932	38.18
22	A	947	908	2.40
23	A	921	884	0.23
24	A	831	797	7.93
25	A	477	458	5.79
26	A	411	395	9.33
27	A	362	347	2.45
28	A	302	290	91.68
29	A	270	259	8.44
30	A	216	207	7.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.036	0.371
C2	-1.205	-0.772	-0.106
C3	1.320	-0.567	-0.091
O4	-0.029	1.377	-0.165
H5	-0.009	0.089	1.477
H6	-2.149	-0.304	0.222
H7	-1.207	-0.830	-1.206
H8	-1.175	-1.794	0.306
H9	2.164	0.050	0.253
H10	1.438	-1.585	0.311
H11	1.344	-0.612	-1.191
H12	-0.866	1.784	0.097

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5277	1.5225	1.4437	1.1073	2.1813	2.1666	2.1758	2.1667	2.1683	2.1603	1.9696
C2	1.5277		2.5334	2.4501	2.1628	1.1027	1.1016	1.1022	3.4861	2.7973	2.7753	2.5857
C3	1.5225	2.5334		2.3663	2.1568	3.4927	2.7744	2.8082	1.0999	1.1013	1.1015	3.2153
O4	1.4437	2.4501	2.3663		2.0871	2.7334	2.7092	3.4038	2.5965	3.3393	2.6253	0.9676
H5	1.1073	2.1628	2.1568	2.0871		2.5125	3.0785	2.5048	2.4939	2.5011	3.0724	2.3482
H6	2.1813	1.1027	3.4927	2.7334	2.5125		1.7889	1.7815	4.3274	3.8103	3.7804	2.4539
H7	2.1666	1.1016	2.7744	2.7092	3.0785	1.7889		1.7932	3.7765	3.1415	2.5604	2.9399
H8	2.1758	1.1022	2.8082	3.4038	2.5048	1.7815	1.7932		3.8139	2.6216	3.1593	3.5967
H9	2.1667	3.4861	1.0999	2.5965	2.4939	4.3274	3.7765	3.8139		1.7893	1.7871	3.4947
H10	2.1683	2.7973	1.1013	3.3393	2.5011	3.8103	3.1415	2.6216	1.7893		1.7919	4.0875
H11	2.1603	2.7753	1.1015	2.6253	3.0724	3.7804	2.5604	3.1593	1.7871	1.7919		3.5051
H12	1.9696	2.5857	3.2153	0.9676	2.3482	2.4539	2.9399	3.5967	3.4947	4.0875	3.5051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.020	C1	C2	H7	109.926
C1	C2	H8	110.612	C1	C3	H9	110.392
C1	C3	H10	110.435	C1	C3	H11	109.789
C1	O4	H12	107.899	C2	C1	C3	112.318
C2	C1	O4	111.058	C2	C1	H5	109.291
C3	C1	O4	105.804	C3	C1	H5	109.183
O4	C1	H5	109.092	H6	C2	H7	108.496
H6	C2	H8	107.798	H7	C2	H8	108.920
H9	C3	H10	108.759	H9	C3	H11	108.551
H10	C3	H11	108.870

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

using model chemistry: MP2/aug-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: MP2/aug-cc-pVDZ

States and conformations

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