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	hartrees
Energy at 0K	-194.322497
Energy at 298.15K
HF Energy	-194.322497
Nuclear repulsion energy	134.249839

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	3736	3736	11.45	112.49	0.19	0.32
2	A	3065	3065	27.74	74.26	0.70	0.83
3	A	3058	3058	55.99	79.18	0.68	0.81
4	A	3049	3049	7.11	19.24	0.75	0.86
5	A	3036	3036	38.12	67.96	0.73	0.84
6	A	2986	2986	16.26	215.57	0.00	0.00
7	A	2970	2970	27.90	141.80	0.01	0.01
8	A	2908	2908	57.54	155.14	0.28	0.44
9	A	1480	1480	6.68	0.79	0.75	0.86
10	A	1468	1468	4.74	4.56	0.71	0.83
11	A	1458	1458	1.66	2.76	0.75	0.86
12	A	1454	1454	0.56	7.78	0.74	0.85
13	A	1392	1392	15.43	2.32	0.75	0.85
14	A	1379	1379	21.20	0.55	0.73	0.84
15	A	1362	1362	1.06	1.18	0.75	0.86
16	A	1340	1340	9.66	4.26	0.63	0.77
17	A	1255	1255	41.16	2.22	0.54	0.70
18	A	1160	1160	22.24	3.30	0.26	0.42
19	A	1124	1124	28.52	3.54	0.60	0.75
20	A	1062	1062	19.51	5.36	0.50	0.67
21	A	931	931	11.61	2.26	0.62	0.76
22	A	924	924	43.78	3.41	0.54	0.70
23	A	912	912	1.63	0.92	0.71	0.83
24	A	799	799	7.64	10.07	0.11	0.20
25	A	474	474	5.32	0.54	0.05	0.10
26	A	408	408	8.96	0.79	0.68	0.81
27	A	360	360	1.25	0.41	0.60	0.75
28	A	278	278	84.51	1.33	0.75	0.86
29	A	258	258	8.95	0.05	0.74	0.85
30	A	213	213	7.94	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.038	0.364
C2	-1.187	-0.798	-0.103
C3	1.335	-0.539	-0.091
O4	-0.064	1.380	-0.161
H5	-0.006	0.086	1.466
H6	-2.135	-0.355	0.226
H7	-1.199	-0.864	-1.197
H8	-1.134	-1.813	0.307
H9	2.162	0.091	0.247
H10	1.474	-1.546	0.317
H11	1.369	-0.598	-1.184
H12	-0.921	1.752	0.081

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5275	1.5218	1.4432	1.1028	2.1772	2.1661	2.1722	2.1632	2.1620	2.1603	1.9678
C2	1.5275		2.5356	2.4521	2.1538	1.0966	1.0951	1.0956	3.4830	2.7959	2.7821	2.5711
C3	1.5218	2.5356		2.3763	2.1477	3.4889	2.7835	2.8061	1.0935	1.0944	1.0951	3.2203
O4	1.4432	2.4521	2.3763		2.0801	2.7296	2.7201	3.4000	2.6039	3.3397	2.6479	0.9653
H5	1.1028	2.1538	2.1477	2.0801		2.5021	3.0680	2.4933	2.4873	2.4842	3.0624	2.3521
H6	2.1772	1.0966	3.4889	2.7296	2.5021		1.7774	1.7699	4.3196	3.8009	3.7841	2.4362
H7	2.1661	1.0951	2.7835	2.7201	3.0680	1.7774		1.7792	3.7803	3.1462	2.5812	2.9249
H8	2.1722	1.0956	2.8061	3.4000	2.4933	1.7699	1.7792		3.8066	2.6214	3.1560	3.5784
H9	2.1632	3.4830	1.0935	2.6039	2.4873	4.3196	3.7803	3.8066		1.7770	1.7753	3.5056
H10	2.1620	2.7959	1.0944	3.3397	2.4842	3.8009	3.1462	2.6214	1.7770		1.7781	4.0824
H11	2.1603	2.7821	1.0951	2.6479	3.0624	3.7841	2.5812	3.1560	1.7753	1.7781		3.5165
H12	1.9678	2.5711	3.2203	0.9653	2.3521	2.4362	2.9249	3.5784	3.5056	4.0824	3.5165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.070	C1	C2	H7	110.281
C1	C2	H8	110.726	C1	C3	H9	110.545
C1	C3	H10	110.394	C1	C3	H11	110.216
C1	O4	H12	107.929	C2	C1	C3	112.512
C2	C1	O4	111.232	C2	C1	H5	108.867
C3	C1	O4	106.511	C3	C1	H5	108.784
O4	C1	H5	108.840	H6	C2	H7	108.384
H6	C2	H8	107.677	H7	C2	H8	108.609
H9	C3	H10	108.619	H9	C3	H11	108.413
H10	C3	H11	108.595

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

using model chemistry: B97D3/daug-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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Number	Element	Mulliken
1	C	1.233
2	C	-1.080
3	C	-0.939
4	O	-0.790
5	H	0.552
6	H	0.124
7	H	0.223
8	H	0.308
9	H	0.018
10	H	0.214
11	H	0.221
12	H	-0.085

	x	y	z	Total
	-1.067	-0.858	0.803	1.587
CHELPG
AIM
ESP

	x	y	z
x	7.586	-0.051	0.000
y	-0.051	7.258	-0.016
z	0.000	-0.016	6.544

<r²>	89.971
(<r²>)^1/2	9.485

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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