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	hartrees
Energy at 0K	-154.971823
Energy at 298.15K	-154.978531
HF Energy	-154.971823
Nuclear repulsion energy	82.083462

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'	3907	3721	31.95	95.84	0.29	0.45
2	A'	3163	3012	21.51	58.17	0.74	0.85
3	A'	3075	2929	12.60	106.67	0.01	0.02
4	A'	3007	2864	61.41	105.94	0.11	0.20
5	A'	1537	1464	2.29	3.99	0.68	0.81
6	A'	1504	1432	2.07	21.04	0.75	0.86
7	A'	1469	1399	14.13	3.19	0.58	0.74
8	A'	1396	1329	1.35	0.86	0.74	0.85
9	A'	1282	1221	87.50	4.49	0.73	0.85
10	A'	1156	1101	37.09	5.60	0.60	0.75
11	A'	1051	1001	36.17	4.20	0.13	0.23
12	A'	921	878	6.43	6.02	0.34	0.50
13	A'	418	398	10.19	0.24	0.67	0.80
14	A"	3162	3012	23.35	46.35	0.75	0.86
15	A"	3040	2895	59.87	82.92	0.75	0.86
16	A"	1485	1414	4.20	14.85	0.75	0.86
17	A"	1303	1241	0.01	11.70	0.75	0.86
18	A"	1188	1131	5.07	1.87	0.75	0.86
19	A"	812	774	0.01	0.08	0.75	0.86
20	A"	315	300	103.91	3.18	0.75	0.86
21	A"	252	240	12.91	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.164	-0.416	0.000
C2	0.000	0.554	0.000
O3	-1.190	-0.206	0.000
H4	-1.934	0.398	0.000
H5	2.116	0.120	0.000
H6	1.119	-1.054	0.885
H7	1.119	-1.054	-0.885
H8	0.055	1.204	0.886
H9	0.055	1.204	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5155	2.3634	3.2040	1.0920	1.0920	1.0920	2.1535	2.1535
C2	1.5155		1.4118	1.9408	2.1599	2.1501	2.1501	1.0998	1.0998
O3	2.3634	1.4118		0.9590	3.3216	2.6142	2.6142	2.0787	2.0787
H4	3.2040	1.9408	0.9590		4.0599	3.4954	3.4954	2.3221	2.3221
H5	1.0920	2.1599	3.3216	4.0599		1.7762	1.7762	2.4910	2.4910
H6	1.0920	2.1501	2.6142	3.4954	1.7762		1.7700	2.4959	3.0603
H7	1.0920	2.1501	2.6142	3.4954	1.7762	1.7700		3.0603	2.4959
H8	2.1535	1.0998	2.0787	2.3221	2.4910	2.4959	3.0603		1.7717
H9	2.1535	1.0998	2.0787	2.3221	2.4910	3.0603	2.4959	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.626	C1	C2	H8	109.843
C1	C2	H9	109.843	C2	C1	H5	110.811
C2	C1	H6	110.024	C2	C1	H7	110.024
C2	O3	H4	108.383	O3	C2	H8	111.112
O3	C2	H9	111.112	H5	C1	H6	108.828
H5	C1	H7	108.828	H6	C1	H7	108.271
H8	C2	H9	107.313

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.399
2	C	-0.038
3	O	-0.479
4	H	0.313
5	H	0.126
6	H	0.141
7	H	0.141
8	H	0.098
9	H	0.098

	x	y	z	Total
	-0.035	1.447	0.000	1.447
CHELPG
AIM
ESP

	x	y	z
x	4.543	-0.160	0.000
y	-0.160	4.047	0.000
z	0.000	0.000	3.788

<r²>	53.668
(<r²>)^1/2	7.326

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)