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	hartrees
Energy at 0K	-194.034477
Energy at 298.15K	-194.043548
HF Energy	-193.195102
Nuclear repulsion energy	135.844086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3671	24.96
2	A	3185	3024	16.57
3	A	3178	3017	33.82
4	A	3170	3009	4.77
5	A	3157	2997	24.96
6	A	3098	2941	11.18
7	A	3085	2929	15.84
8	A	3053	2899	44.11
9	A	1535	1458	7.19
10	A	1523	1446	5.40
11	A	1513	1436	1.48
12	A	1508	1432	0.68
13	A	1448	1375	22.51
14	A	1421	1349	22.83
15	A	1405	1334	4.51
16	A	1394	1323	5.68
17	A	1295	1229	42.67
18	A	1209	1148	32.77
19	A	1178	1118	22.64
20	A	1114	1058	25.36
21	A	994	944	37.37
22	A	961	913	1.82
23	A	939	891	0.31
24	A	848	805	4.80
25	A	484	460	6.00
26	A	418	397	10.63
27	A	365	347	2.10
28	A	302	287	77.60
29	A	281	266	22.65
30	A	231	219	8.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.044	0.368
C2	-1.185	-0.767	-0.104
C3	1.302	-0.558	-0.088
O4	-0.033	1.356	-0.168
H5	-0.007	0.078	1.458
H6	-2.117	-0.310	0.219
H7	-1.184	-0.815	-1.188
H8	-1.150	-1.777	0.293
H9	2.133	0.049	0.251
H10	1.415	-1.563	0.304
H11	1.323	-0.599	-1.173
H12	-0.845	1.774	0.126

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5120	1.5053	1.4175	1.0908	2.1515	2.1361	2.1554	2.1365	2.1426	2.1302	1.9402
C2	1.5120		2.4960	2.4161	2.1317	1.0868	1.0856	1.0861	3.4359	2.7499	2.7314	2.5739
C3	1.5053	2.4960		2.3350	2.1234	3.4415	2.7306	2.7645	1.0841	1.0850	1.0856	3.1768
O4	1.4175	2.4161	2.3350		2.0688	2.6957	2.6600	3.3580	2.5647	3.2928	2.5824	0.9590
H5	1.0908	2.1317	2.1234	2.0688		2.4776	3.0314	2.4712	2.4571	2.4593	3.0247	2.3141
H6	2.1515	1.0868	3.4415	2.6957	2.4776		1.7626	1.7587	4.2655	3.7486	3.7219	2.4434
H7	2.1361	1.0856	2.7306	2.6600	3.0314	1.7626		1.7673	3.7181	3.0892	2.5161	2.9227
H8	2.1554	1.0861	2.7645	3.3580	2.4712	1.7587	1.7673		3.7572	2.5737	3.1066	3.5682
H9	2.1365	3.4359	1.0841	2.5647	2.4571	4.2655	3.7181	3.7572		1.7661	1.7622	3.4438
H10	2.1426	2.7499	1.0850	3.2928	2.4593	3.7486	3.0892	2.5737	1.7661		1.7662	4.0343
H11	2.1302	2.7314	1.0856	2.5824	3.0247	3.7219	2.5161	3.1066	1.7622	1.7662		3.4662
H12	1.9402	2.5739	3.1768	0.9590	2.3141	2.4434	2.9227	3.5682	3.4438	4.0343	3.4662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.704	C1	C2	H7	109.549
C1	C2	H8	111.055	C1	C3	H9	110.133
C1	C3	H10	110.565	C1	C3	H11	109.546
C1	O4	H12	107.894	C2	C1	C3	111.635
C2	C1	O4	111.086	C2	C1	H5	108.900
C3	C1	O4	106.011	C3	C1	H5	108.708
O4	C1	H5	110.459	H6	C2	H7	108.464
H6	C2	H8	108.073	H7	C2	H8	108.931
H9	C3	H10	109.016	H9	C3	H11	108.622
H10	C3	H11	108.920

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

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

States and conformations

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