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	hartrees
Energy at 0K	-155.040920
Energy at 298.15K	-155.047446
HF Energy	-155.040920
Nuclear repulsion energy	80.978076

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'	3673	3673	17.33	127.97	0.21	0.35
2	A'	3021	3021	28.19	60.79	0.75	0.86
3	A'	2963	2963	16.85	189.14	0.00	0.00
4	A'	2902	2902	68.41	159.36	0.06	0.12
5	A'	1485	1485	0.95	2.11	0.68	0.81
6	A'	1464	1464	3.17	8.10	0.75	0.86
7	A'	1398	1398	11.97	0.94	0.71	0.83
8	A'	1368	1368	0.89	0.13	0.31	0.47
9	A'	1232	1232	54.47	1.20	0.53	0.70
10	A'	1050	1050	9.63	7.06	0.31	0.47
11	A'	981	981	73.84	4.83	0.22	0.36
12	A'	854	854	21.82	5.72	0.20	0.33
13	A'	404	404	10.63	0.39	0.61	0.76
14	A"	3026	3026	32.33	43.31	0.75	0.86
15	A"	2923	2923	46.21	112.41	0.75	0.86
16	A"	1448	1448	5.69	4.69	0.75	0.86
17	A"	1258	1258	0.06	3.60	0.75	0.86
18	A"	1140	1140	2.14	0.68	0.75	0.86
19	A"	801	801	0.26	0.23	0.75	0.86
20	A"	269	269	68.90	1.33	0.75	0.86
21	A"	222	222	38.01	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.190	-0.392	0.000
C2	0.000	0.560	0.000
O3	-1.212	-0.237	0.000
H4	-1.975	0.364	0.000
H5	2.130	0.174	0.000
H6	1.172	-1.034	0.889
H7	1.172	-1.034	-0.889
H8	0.028	1.208	0.892
H9	0.028	1.208	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5244	2.4066	3.2541	1.0972	1.0964	1.0964	2.1696	2.1696
C2	1.5244		1.4506	1.9849	2.1643	2.1689	2.1689	1.1022	1.1022
O3	2.4066	1.4506		0.9715	3.3665	2.6654	2.6654	2.1021	2.1021
H4	3.2541	1.9849	0.9715		4.1091	3.5559	3.5559	2.3492	2.3492
H5	1.0972	2.1643	3.3665	4.1091		1.7797	1.7797	2.5064	2.5064
H6	1.0964	2.1689	2.6654	3.5559	1.7797		1.7778	2.5168	3.0829
H7	1.0964	2.1689	2.6654	3.5559	1.7797	1.7778		3.0829	2.5168
H8	2.1696	1.1022	2.1021	2.3492	2.5064	2.5168	3.0829		1.7830
H9	2.1696	1.1022	2.1021	2.3492	2.5064	3.0829	2.5168	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.964	C1	C2	H8	110.347
C1	C2	H9	110.347	C2	C1	H5	110.229
C2	C1	H6	110.642	C2	C1	H7	110.642
C2	O3	H4	108.455	O3	C2	H8	110.115
O3	C2	H9	110.115	H5	C1	H6	108.454
H5	C1	H7	108.454	H6	C1	H7	108.347
H8	C2	H9	107.960

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: BLYP/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	-0.773
2	C	0.270
3	O	-0.779
4	H	0.147
5	H	0.164
6	H	0.195
7	H	0.195
8	H	0.291
9	H	0.291

	x	y	z	Total
	0.187	1.549	0.000	1.561
CHELPG
AIM
ESP

	x	y	z
x	5.925	-0.130	0.000
y	-0.130	5.260	0.000
z	0.000	0.000	4.862

<r²>	55.521
(<r²>)^1/2	7.451

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)