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	hartrees
Energy at 0K	-194.327189
Energy at 298.15K	-194.336208
Nuclear repulsion energy	134.928448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3669	6.97
2	A	3129	3013	29.73
3	A	3123	3006	61.90
4	A	3114	2998	6.09
5	A	3096	2980	40.30
6	A	3046	2933	14.14
7	A	3029	2916	28.06
8	A	2972	2861	66.41
9	A	1523	1466	9.03
10	A	1510	1454	6.52
11	A	1499	1443	2.05
12	A	1493	1438	1.58
13	A	1443	1389	23.49
14	A	1419	1366	23.27
15	A	1399	1347	5.15
16	A	1381	1329	15.10
17	A	1290	1242	57.82
18	A	1194	1150	40.58
19	A	1169	1125	20.76
20	A	1100	1059	26.83
21	A	978	941	40.22
22	A	952	917	2.17
23	A	931	897	0.21
24	A	833	802	3.30
25	A	482	464	9.19
26	A	415	399	12.98
27	A	361	348	4.89
28	A	322	310	127.31
29	A	270	260	0.38
30	A	225	217	3.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.041	0.363
C2	-1.201	-0.769	-0.102
C3	1.319	-0.560	-0.088
O4	-0.035	1.363	-0.166
H5	-0.006	0.087	1.464
H6	-2.139	-0.311	0.232
H7	-1.223	-0.820	-1.195
H8	-1.177	-1.789	0.294
H9	2.153	0.061	0.247
H10	1.452	-1.567	0.316
H11	1.356	-0.615	-1.180
H12	-0.860	1.773	0.111

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5231	1.5157	1.4251	1.1026	2.1742	2.1609	2.1776	2.1535	2.1655	2.1542	1.9516
C2	1.5231		2.5288	2.4312	2.1483	1.0960	1.0939	1.0945	3.4727	2.8025	2.7787	2.5736
C3	1.5157	2.5288		2.3533	2.1412	3.4819	2.7848	2.8079	1.0924	1.0934	1.0939	3.1986
O4	1.4251	2.4312	2.3533		2.0707	2.7186	2.6907	3.3840	2.5789	3.3215	2.6221	0.9621
H5	1.1026	2.1483	2.1412	2.0707		2.4953	3.0620	2.5021	2.4787	2.4866	3.0561	2.3242
H6	2.1742	1.0960	3.4819	2.7186	2.4953		1.7707	1.7646	4.3080	3.8058	3.7814	2.4485
H7	2.1609	1.0939	2.7848	2.6907	3.0620	1.7707		1.7762	3.7752	3.1620	2.5868	2.9266
H8	2.1776	1.0945	2.8079	3.3840	2.5021	1.7646	1.7762		3.8093	2.6386	3.1561	3.5807
H9	2.1535	3.4727	1.0924	2.5789	2.4787	4.3080	3.7752	3.8093		1.7742	1.7689	3.4675
H10	2.1655	2.8025	1.0934	3.3215	2.4866	3.8058	3.1620	2.6386	1.7742		1.7758	4.0678
H11	2.1542	2.7787	1.0939	2.6221	3.0561	3.7814	2.5868	3.1561	1.7689	1.7758		3.5042
H12	1.9516	2.5736	3.1986	0.9621	2.3242	2.4485	2.9266	3.5807	3.4675	4.0678	3.5042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.171	C1	C2	H7	110.239
C1	C2	H8	111.540	C1	C3	H9	110.267
C1	C3	H10	111.166	C1	C3	H11	110.233
C1	O4	H12	108.109	C2	C1	C3	112.648
C2	C1	O4	111.054	C2	C1	H5	108.749
C3	C1	O4	106.265	C3	C1	H5	108.706
O4	C1	H5	109.344	H6	C2	H7	107.905
H6	C2	H8	107.331	H7	C2	H8	108.518
H9	C3	H10	108.521	H9	C3	H11	108.011
H10	C3	H11	108.558

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.029
2	C	-0.657
3	C	-0.643
4	O	-0.564
5	H	0.189
6	H	0.207
7	H	0.226
8	H	0.217
9	H	0.232
10	H	0.213
11	H	0.223
12	H	0.386

	x	y	z	Total
	-1.236	-0.631	0.918	1.664
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	88.977
(<r²>)^1/2	9.433

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

using model chemistry: B3PW91/6-311G*

States and conformations

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