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	hartrees
Energy at 0K	-154.881263
Energy at 298.15K	-154.887934
HF Energy	-154.881263
Nuclear repulsion energy	81.804150

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'	3888	3739	31.42	105.08	0.21	0.35
2	A'	3150	3029	23.70	55.22	0.75	0.85
3	A'	3061	2943	14.60	182.94	0.00	0.00
4	A'	3009	2894	68.53	138.96	0.07	0.13
5	A'	1500	1442	1.57	2.79	0.72	0.84
6	A'	1472	1415	2.57	5.63	0.75	0.86
7	A'	1441	1386	12.40	2.27	0.55	0.71
8	A'	1372	1319	2.91	0.06	0.53	0.69
9	A'	1272	1223	70.39	0.87	0.70	0.82
10	A'	1125	1082	54.73	5.12	0.57	0.72
11	A'	1053	1013	32.51	6.37	0.11	0.20
12	A'	911	876	11.73	4.55	0.20	0.33
13	A'	417	401	10.86	0.29	0.60	0.75
14	A"	3152	3031	27.30	41.46	0.75	0.86
15	A"	3047	2930	46.10	98.04	0.75	0.86
16	A"	1452	1396	6.51	4.66	0.75	0.86
17	A"	1289	1240	0.02	3.81	0.75	0.86
18	A"	1168	1123	3.07	0.41	0.75	0.86
19	A"	811	780	0.30	0.18	0.75	0.86
20	A"	301	290	93.07	1.35	0.75	0.86
21	A"	240	231	23.24	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.403	0.000
C2	0.000	0.552	0.000
O3	-1.195	-0.218	0.000
H4	-1.947	0.380	0.000
H5	2.118	0.153	0.000
H6	1.143	-1.045	0.890
H7	1.143	-1.045	-0.890
H8	0.041	1.202	0.892
H9	0.041	1.202	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5107	2.3727	3.2146	1.0984	1.0980	1.0980	2.1558	2.1558
C2	1.5107		1.4215	1.9551	2.1547	2.1563	2.1563	1.1043	1.1043
O3	2.3727	1.4215		0.9608	3.3332	2.6347	2.6347	2.0831	2.0831
H4	3.2146	1.9551	0.9608		4.0712	3.5173	3.5173	2.3293	2.3293
H5	1.0984	2.1547	3.3332	4.0712		1.7831	1.7831	2.4914	2.4914
H6	1.0980	2.1563	2.6347	3.5173	1.7831		1.7801	2.5030	3.0724
H7	1.0980	2.1563	2.6347	3.5173	1.7831	1.7801		3.0724	2.5030
H8	2.1558	1.1043	2.0831	2.3293	2.4914	2.5030	3.0724		1.7834
H9	2.1558	1.1043	2.0831	2.3293	2.4914	3.0724	2.5030	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.990	C1	C2	H8	110.086
C1	C2	H9	110.086	C2	C1	H5	110.350
C2	C1	H6	110.505	C2	C1	H7	110.505
C2	O3	H4	108.759	O3	C2	H8	110.490
O3	C2	H9	110.490	H5	C1	H6	108.550
H5	C1	H7	108.550	H6	C1	H7	108.315
H8	C2	H9	107.707

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	0.346
2	C	0.821
3	O	-0.481
4	H	0.089
5	H	-0.088
6	H	-0.108
7	H	-0.108
8	H	-0.236
9	H	-0.236

	x	y	z	Total
	0.113	1.549	0.000	1.553
CHELPG
AIM
ESP

	x	y	z
x	5.478	-0.136	0.000
y	-0.136	4.933	0.000
z	0.000	0.000	4.559

<r²>	54.316
(<r²>)^1/2	7.370

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)