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	hartrees
Energy at 0K	-194.123820
Energy at 298.15K
HF Energy	-193.930154
Nuclear repulsion energy	134.734301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3765	3571	9.42	93.48	0.30	0.46
2	A	3174	3011	24.43	67.38	0.70	0.83
3	A	3168	3005	53.36	83.58	0.74	0.85
4	A	3161	2998	2.84	10.15	0.75	0.86
5	A	3142	2981	34.04	60.19	0.73	0.84
6	A	3089	2930	11.20	119.78	0.00	0.01
7	A	3072	2914	21.62	83.97	0.02	0.04
8	A	3017	2862	64.11	101.89	0.38	0.55
9	A	1560	1480	5.16	3.45	0.75	0.85
10	A	1548	1469	3.97	16.82	0.75	0.86
11	A	1538	1459	0.84	15.59	0.75	0.85
12	A	1533	1455	0.92	21.45	0.75	0.86
13	A	1475	1400	19.29	5.01	0.70	0.83
14	A	1458	1383	18.12	2.15	0.72	0.84
15	A	1434	1360	0.46	4.50	0.71	0.83
16	A	1413	1341	18.11	7.09	0.70	0.82
17	A	1310	1243	56.93	7.28	0.75	0.86
18	A	1220	1157	31.61	2.95	0.61	0.75
19	A	1189	1128	20.33	3.46	0.59	0.74
20	A	1114	1056	24.44	4.99	0.63	0.77
21	A	992	941	39.57	7.01	0.73	0.84
22	A	973	923	3.11	3.55	0.75	0.85
23	A	951	902	0.21	0.80	0.75	0.86
24	A	841	798	3.77	8.72	0.18	0.30
25	A	489	464	8.34	0.32	0.15	0.26
26	A	419	397	9.78	0.64	0.70	0.83
27	A	365	347	1.95	0.10	0.19	0.32
28	A	320	303	120.15	4.08	0.75	0.86
29	A	276	262	1.52	0.03	0.75	0.86
30	A	230	218	4.79	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.040	0.367
C2	-1.202	-0.771	-0.104
C3	1.321	-0.560	-0.089
O4	-0.034	1.366	-0.167
H5	-0.007	0.084	1.467
H6	-2.139	-0.308	0.224
H7	-1.211	-0.824	-1.196
H8	-1.176	-1.789	0.297
H9	2.154	0.062	0.246
H10	1.450	-1.568	0.315
H11	1.349	-0.613	-1.181
H12	-0.868	1.772	0.115

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5254	1.5193	1.4307	1.1010	2.1736	2.1590	2.1755	2.1561	2.1643	2.1535	1.9547
C2	1.5254		2.5315	2.4361	2.1514	1.0956	1.0935	1.0941	3.4752	2.8004	2.7731	2.5736
C3	1.5193	2.5315		2.3566	2.1446	3.4834	2.7763	2.8091	1.0921	1.0933	1.0935	3.2049
O4	1.4307	2.4361	2.3566		2.0775	2.7182	2.6913	3.3869	2.5809	3.3233	2.6189	0.9691
H5	1.1010	2.1514	2.1446	2.0775		2.4996	3.0611	2.4986	2.4823	2.4856	3.0554	2.3282
H6	2.1736	1.0956	3.4834	2.7182	2.4996		1.7732	1.7676	4.3093	3.8048	3.7727	2.4400
H7	2.1590	1.0935	2.7763	2.6913	3.0611	1.7732		1.7777	3.7669	3.1493	2.5689	2.9281
H8	2.1755	1.0941	2.8091	3.3869	2.4986	1.7676	1.7777		3.8097	2.6350	3.1526	3.5781
H9	2.1561	3.4752	1.0921	2.5809	2.4823	4.3093	3.7669	3.8097		1.7765	1.7715	3.4751
H10	2.1643	2.8004	1.0933	3.3233	2.4856	3.8048	3.1493	2.6350	1.7765		1.7773	4.0702
H11	2.1535	2.7731	1.0935	2.6189	3.0554	3.7727	2.5689	3.1526	1.7715	1.7773		3.5044
H12	1.9547	2.5736	3.2049	0.9691	2.3282	2.4400	2.9281	3.5781	3.4751	4.0702	3.5044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.992	C1	C2	H7	109.957
C1	C2	H8	111.235	C1	C3	H9	110.231
C1	C3	H10	110.816	C1	C3	H11	109.947
C1	O4	H12	107.513	C2	C1	C3	112.495
C2	C1	O4	110.950	C2	C1	H5	108.920
C3	C1	O4	106.000	C3	C1	H5	108.807
O4	C1	H5	109.600	H6	C2	H7	108.194
H6	C2	H8	107.656	H7	C2	H8	108.710
H9	C3	H10	108.758	H9	C3	H11	108.297
H10	C3	H11	108.732

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

using model chemistry: B2PLYP=FULLultrafine/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	0.138
2	C	-0.472
3	C	-0.456
4	O	-0.644
5	H	0.120
6	H	0.138
7	H	0.161
8	H	0.149
9	H	0.164
10	H	0.145
11	H	0.158
12	H	0.397

	x	y	z	Total
	-1.180	-0.664	0.853	1.600
CHELPG
AIM
ESP

	x	y	z
x	5.697	-0.187	-0.074
y	-0.187	5.491	-0.049
z	-0.074	-0.049	4.929

<r²>	89.021
(<r²>)^1/2	9.435

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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