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	hartrees
Energy at 0K	-154.886268
Energy at 298.15K	-154.892997
HF Energy	-154.886268
Nuclear repulsion energy	82.116208

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'	3856	3696	11.53	106.90	0.32	0.48
2	A'	3141	3011	32.92	63.93	0.75	0.86
3	A'	3062	2935	17.68	128.61	0.01	0.02
4	A'	2993	2869	81.73	123.39	0.11	0.20
5	A'	1546	1482	1.78	4.02	0.68	0.81
6	A'	1516	1453	3.31	19.31	0.75	0.86
7	A'	1482	1421	10.28	4.21	0.45	0.62
8	A'	1410	1351	5.52	0.56	0.64	0.78
9	A'	1296	1242	97.94	4.09	0.75	0.86
10	A'	1139	1092	35.39	5.84	0.67	0.80
11	A'	1061	1017	48.01	3.58	0.14	0.25
12	A'	923	885	9.40	4.61	0.42	0.59
13	A'	420	402	12.90	0.32	0.67	0.80
14	A"	3143	3013	36.96	51.73	0.75	0.86
15	A"	3020	2895	72.57	106.51	0.75	0.86
16	A"	1495	1433	8.26	11.34	0.75	0.86
17	A"	1316	1262	0.03	10.49	0.75	0.86
18	A"	1190	1141	5.47	1.40	0.75	0.86
19	A"	825	791	0.01	0.09	0.75	0.86
20	A"	317	304	130.81	3.54	0.75	0.86
21	A"	261	251	20.27	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.164	-0.408	0.000
C2	0.000	0.552	0.000
O3	-1.189	-0.212	0.000
H4	-1.937	0.389	0.000
H5	2.116	0.130	0.000
H6	1.127	-1.049	0.884
H7	1.127	-1.049	-0.884
H8	0.050	1.203	0.887
H9	0.050	1.203	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5084	2.3610	3.2015	1.0934	1.0928	1.0928	2.1492	2.1492
C2	1.5084		1.4137	1.9441	2.1576	2.1484	2.1484	1.1009	1.1009
O3	2.3610	1.4137		0.9594	3.3228	2.6169	2.6169	2.0793	2.0793
H4	3.2015	1.9441	0.9594		4.0613	3.4984	3.4984	2.3234	2.3234
H5	1.0934	2.1576	3.3228	4.0613		1.7743	1.7743	2.4910	2.4910
H6	1.0928	2.1484	2.6169	3.4984	1.7743		1.7682	2.4957	3.0603
H7	1.0928	2.1484	2.6169	3.4984	1.7743	1.7682		3.0603	2.4957
H8	2.1492	1.1009	2.0793	2.3234	2.4910	2.4957	3.0603		1.7739
H9	2.1492	1.1009	2.0793	2.3234	2.4910	3.0603	2.4957	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.753	C1	C2	H8	109.925
C1	C2	H9	109.925	C2	C1	H5	111.044
C2	C1	H6	110.346	C2	C1	H7	110.346
C2	O3	H4	108.497	O3	C2	H8	110.950
O3	C2	H9	110.950	H5	C1	H6	108.506
H5	C1	H7	108.506	H6	C1	H7	108.007
H8	C2	H9	107.347

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBE1PBE/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	-0.673
2	C	-0.208
3	O	-0.573
4	H	0.393
5	H	0.216
6	H	0.231
7	H	0.231
8	H	0.191
9	H	0.191

	x	y	z	Total
	-0.094	1.689	0.000	1.692
CHELPG
AIM
ESP

	x	y	z
x	4.544	-0.182	0.000
y	-0.182	4.098	0.000
z	0.000	0.000	3.729

<r²>	53.780
(<r²>)^1/2	7.333

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)