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	hartrees
Energy at 0K	-194.262133
Energy at 298.15K	-194.271110
Nuclear repulsion energy	135.179682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3862	3687	10.95
2	A	3165	3022	22.46
3	A	3157	3014	44.09
4	A	3151	3009	6.47
5	A	3132	2991	32.04
6	A	3071	2932	12.58
7	A	3054	2916	21.44
8	A	2986	2851	64.72
9	A	1517	1448	4.54
10	A	1505	1437	4.17
11	A	1494	1427	1.95
12	A	1488	1421	0.83
13	A	1439	1374	22.58
14	A	1416	1352	20.80
15	A	1393	1330	2.07
16	A	1378	1316	15.52
17	A	1281	1223	57.08
18	A	1197	1143	48.64
19	A	1173	1120	13.60
20	A	1096	1046	26.36
21	A	986	941	34.35
22	A	950	908	1.96
23	A	924	882	0.46
24	A	839	801	2.72
25	A	473	452	8.16
26	A	409	391	11.15
27	A	353	337	3.51
28	A	313	299	113.12
29	A	267	255	1.74
30	A	225	215	3.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.044	0.365
C2	-1.196	-0.770	-0.103
C3	1.317	-0.557	-0.088
O4	-0.037	1.361	-0.165
H5	-0.006	0.083	1.466
H6	-2.136	-0.314	0.225
H7	-1.208	-0.825	-1.194
H8	-1.166	-1.787	0.297
H9	2.150	0.067	0.240
H10	1.449	-1.561	0.320
H11	1.344	-0.616	-1.179
H12	-0.869	1.761	0.105

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5214	1.5155	1.4200	1.1020	2.1713	2.1560	2.1721	2.1526	2.1618	2.1501	1.9423
C2	1.5214		2.5220	2.4264	2.1460	1.0947	1.0929	1.0930	3.4662	2.7931	2.7631	2.5598
C3	1.5155	2.5220		2.3483	2.1388	3.4753	2.7694	2.7976	1.0913	1.0921	1.0929	3.1917
O4	1.4200	2.4264	2.3483		2.0727	2.7135	2.6848	3.3756	2.5731	3.3135	2.6159	0.9626
H5	1.1020	2.1460	2.1388	2.0727		2.4967	3.0573	2.4914	2.4802	2.4763	3.0510	2.3265
H6	2.1713	1.0947	3.4753	2.7135	2.4967		1.7713	1.7646	4.3027	3.7966	3.7647	2.4333
H7	2.1560	1.0929	2.7694	2.6848	3.0573	1.7713		1.7749	3.7589	3.1454	2.5606	2.9136
H8	2.1721	1.0930	2.7976	3.3756	2.4914	1.7646	1.7749		3.7995	2.6249	3.1385	3.5647
H9	2.1526	3.4662	1.0913	2.5731	2.4802	4.3027	3.7589	3.7995		1.7743	1.7694	3.4648
H10	2.1618	2.7931	1.0921	3.3135	2.4763	3.7966	3.1454	2.6249	1.7743		1.7751	4.0563
H11	2.1501	2.7631	1.0929	2.6159	3.0510	3.7647	2.5606	3.1385	1.7694	1.7751		3.4927
H12	1.9423	2.5598	3.1917	0.9626	2.3265	2.4333	2.9136	3.5647	3.4648	4.0563	3.4927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.142	C1	C2	H7	110.033
C1	C2	H8	111.313	C1	C3	H9	110.266
C1	C3	H10	110.957	C1	C3	H11	109.979
C1	O4	H12	107.659	C2	C1	C3	112.293
C2	C1	O4	111.108	C2	C1	H5	108.720
C3	C1	O4	106.207	C3	C1	H5	108.565
O4	C1	H5	109.893	H6	C2	H7	108.130
H6	C2	H8	107.531	H7	C2	H8	108.580
H9	C3	H10	108.701	H9	C3	H11	108.212
H10	C3	H11	108.659

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

using model chemistry: B1B95/6-31G**

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	0.120
2	C	-0.366
3	C	-0.350
4	O	-0.542
5	H	0.095
6	H	0.107
7	H	0.131
8	H	0.119
9	H	0.133
10	H	0.114
11	H	0.128
12	H	0.310

	x	y	z	Total
	-1.154	-0.626	0.798	1.536
CHELPG
AIM
ESP

	x	y	z
x	5.900	-0.180	-0.068
y	-0.180	5.616	-0.036
z	-0.068	-0.036	5.063

<r²>	88.329
(<r²>)^1/2	9.398

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

using model chemistry: B1B95/6-31G**

States and conformations

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