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	hartrees
Energy at 0K	-193.945703
Energy at 298.15K	-193.954813
HF Energy	-193.143303
Nuclear repulsion energy	135.441446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3906	3678	17.54
2	A	3191	3005	18.92
3	A	3188	3002	39.13
4	A	3182	2996	1.75
5	A	3164	2979	25.36
6	A	3103	2922	8.78
7	A	3089	2908	16.03
8	A	3042	2864	49.26
9	A	1556	1465	4.85
10	A	1544	1454	3.35
11	A	1535	1445	1.74
12	A	1529	1440	0.88
13	A	1479	1393	21.94
14	A	1453	1368	18.58
15	A	1431	1348	1.16
16	A	1415	1333	12.24
17	A	1318	1241	58.25
18	A	1231	1160	37.65
19	A	1200	1130	13.32
20	A	1128	1062	22.71
21	A	1015	955	29.47
22	A	978	921	1.07
23	A	952	897	0.35
24	A	856	806	3.01
25	A	488	460	6.75
26	A	421	397	8.49
27	A	368	347	1.38
28	A	318	299	106.52
29	A	280	263	1.27
30	A	236	222	5.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.048	0.369
C2	-1.200	-0.758	-0.104
C3	1.305	-0.569	-0.088
O4	-0.022	1.356	-0.171
H5	-0.007	0.086	1.466
H6	-2.132	-0.291	0.220
H7	-1.205	-0.813	-1.193
H8	-1.175	-1.772	0.299
H9	2.145	0.037	0.249
H10	1.415	-1.577	0.312
H11	1.331	-0.618	-1.177
H12	-0.827	1.778	0.126

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5205	1.5142	1.4148	1.0977	2.1638	2.1523	2.1673	2.1486	2.1556	2.1463	1.9326
C2	1.5205		2.5115	2.4205	2.1447	1.0921	1.0906	1.0912	3.4558	2.7710	2.7522	2.5734
C3	1.5142	2.5115		2.3390	2.1370	3.4618	2.7527	2.7833	1.0894	1.0903	1.0906	3.1778
O4	1.4148	2.4205	2.3390		2.0713	2.7050	2.6732	3.3662	2.5711	3.3013	2.5958	0.9563
H5	1.0977	2.1447	2.1370	2.0713		2.4921	3.0519	2.4857	2.4731	2.4742	3.0454	2.3085
H6	2.1638	1.0921	3.4618	2.7050	2.4921		1.7690	1.7648	4.2898	3.7739	3.7485	2.4478
H7	2.1523	1.0906	2.7527	2.6732	3.0519	1.7690		1.7743	3.7445	3.1163	2.5429	2.9314
H8	2.1673	1.0912	2.7833	3.3662	2.4857	1.7648	1.7743		3.7813	2.5973	3.1292	3.5708
H9	2.1486	3.4558	1.0894	2.5711	2.4731	4.2898	3.7445	3.7813		1.7728	1.7680	3.4466
H10	2.1556	2.7710	1.0903	3.3013	2.4742	3.7739	3.1163	2.5973	1.7728		1.7736	4.0394
H11	2.1463	2.7522	1.0906	2.5958	3.0454	3.7485	2.5429	3.1292	1.7680	1.7736		3.4777
H12	1.9326	2.5734	3.1778	0.9563	2.3085	2.4478	2.9314	3.5708	3.4466	4.0394	3.4777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.762	C1	C2	H7	109.934
C1	C2	H8	111.100	C1	C3	H9	110.158
C1	C3	H10	110.665	C1	C3	H11	109.904
C1	O4	H12	107.611	C2	C1	C3	111.700
C2	C1	O4	111.052	C2	C1	H5	108.929
C3	C1	O4	105.939	C3	C1	H5	108.757
O4	C1	H5	110.420	H6	C2	H7	108.277
H6	C2	H8	107.861	H7	C2	H8	108.825
H9	C3	H10	108.845	H9	C3	H11	108.391
H10	C3	H11	108.827

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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: CCSD=FULL/6-31G(2df,p)

States and conformations

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