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	hartrees
Energy at 0K	-194.061912
Energy at 298.15K	-194.070907
HF Energy	-193.197885
Nuclear repulsion energy	135.674122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3659	26.28
2	A	3172	3018	15.69
3	A	3165	3011	32.07
4	A	3158	3005	3.23
5	A	3146	2993	23.66
6	A	3083	2933	11.15
7	A	3070	2921	15.86
8	A	3037	2890	40.75
9	A	1534	1459	8.34
10	A	1522	1448	5.09
11	A	1510	1436	0.66
12	A	1507	1434	1.05
13	A	1442	1372	22.27
14	A	1423	1353	20.77
15	A	1398	1330	1.79
16	A	1388	1321	8.61
17	A	1286	1224	38.49
18	A	1207	1149	29.40
19	A	1171	1114	27.37
20	A	1108	1054	24.31
21	A	989	941	40.05
22	A	963	916	2.78
23	A	934	889	0.41
24	A	844	803	6.68
25	A	481	458	5.74
26	A	418	398	9.90
27	A	365	347	1.17
28	A	291	277	86.34
29	A	264	251	15.75
30	A	207	197	7.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.043	0.367
C2	-1.179	-0.778	-0.104
C3	1.308	-0.549	-0.088
O4	-0.046	1.358	-0.168
H5	-0.007	0.084	1.460
H6	-2.116	-0.325	0.218
H7	-1.177	-0.833	-1.190
H8	-1.134	-1.787	0.301
H9	2.135	0.068	0.251
H10	1.427	-1.553	0.310
H11	1.331	-0.595	-1.175
H12	-0.859	1.778	0.122

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5121	1.5058	1.4201	1.0938	2.1528	2.1394	2.1539	2.1381	2.1422	2.1340	1.9510
C2	1.5121		2.4973	2.4188	2.1358	1.0891	1.0878	1.0881	3.4387	2.7505	2.7350	2.5855
C3	1.5058	2.4973		2.3399	2.1270	3.4444	2.7329	2.7648	1.0865	1.0870	1.0878	3.1862
O4	1.4201	2.4188	2.3399		2.0676	2.6955	2.6690	3.3606	2.5686	3.2977	2.5927	0.9599
H5	1.0938	2.1358	2.1270	2.0676		2.4811	3.0384	2.4720	2.4590	2.4615	3.0316	2.3207
H6	2.1528	1.0891	3.4444	2.6955	2.4811		1.7671	1.7630	4.2690	3.7510	3.7272	2.4514
H7	2.1394	1.0878	2.7329	2.6690	3.0384	1.7671		1.7711	3.7229	3.0905	2.5192	2.9389
H8	2.1539	1.0881	2.7648	3.3606	2.4720	1.7630	1.7711		3.7585	2.5715	3.1103	3.5796
H9	2.1381	3.4387	1.0865	2.5686	2.4590	4.2690	3.7229	3.7585		1.7699	1.7665	3.4504
H10	2.1422	2.7505	1.0870	3.2977	2.4615	3.7510	3.0905	2.5715	1.7699		1.7699	4.0445
H11	2.1340	2.7350	1.0878	2.5927	3.0316	3.7272	2.5192	3.1103	1.7665	1.7699		3.4792
H12	1.9510	2.5855	3.1862	0.9599	2.3207	2.4514	2.9389	3.5796	3.4504	4.0445	3.4792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.655	C1	C2	H7	109.673
C1	C2	H8	110.804	C1	C3	H9	110.089
C1	C3	H10	110.384	C1	C3	H11	109.683
C1	O4	H12	108.573	C2	C1	C3	111.690
C2	C1	O4	111.122	C2	C1	H5	109.033
C3	C1	O4	106.173	C3	C1	H5	108.780
O4	C1	H5	109.990	H6	C2	H7	108.537
H6	C2	H8	108.144	H7	C2	H8	108.970
H9	C3	H10	109.038	H9	C3	H11	108.674
H10	C3	H11	108.939

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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=FULL/aug-cc-pVTZ

States and conformations

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