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	hartrees
Energy at 0K	-155.015040
Energy at 298.15K	-155.021617
HF Energy	-155.015040
Nuclear repulsion energy	81.408288

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'	3750	3693	18.68	121.07	0.21	0.35
2	A'	3057	3010	30.72	59.75	0.75	0.85
3	A'	2987	2941	19.13	186.39	0.00	0.00
4	A'	2920	2876	76.62	158.47	0.06	0.12
5	A'	1493	1471	1.20	2.35	0.68	0.81
6	A'	1471	1449	2.79	7.61	0.75	0.86
7	A'	1414	1393	12.25	0.97	0.62	0.76
8	A'	1373	1352	1.10	0.11	0.34	0.51
9	A'	1246	1227	56.39	1.13	0.57	0.72
10	A'	1070	1053	20.45	6.39	0.36	0.53
11	A'	1002	987	70.86	4.97	0.17	0.29
12	A'	871	858	18.75	5.33	0.19	0.33
13	A'	410	404	10.59	0.37	0.62	0.76
14	A"	3061	3014	35.23	44.64	0.75	0.86
15	A"	2945	2900	53.83	110.71	0.75	0.86
16	A"	1454	1432	5.56	4.58	0.75	0.86
17	A"	1271	1252	0.05	3.74	0.75	0.86
18	A"	1151	1134	2.38	0.58	0.75	0.86
19	A"	805	793	0.23	0.23	0.75	0.86
20	A"	271	266	61.42	1.18	0.75	0.86
21	A"	229	225	46.38	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	-0.398	0.000
C2	0.000	0.555	0.000
O3	-1.206	-0.227	0.000
H4	-1.958	0.377	0.000
H5	2.121	0.165	0.000
H6	1.160	-1.038	0.887
H7	1.160	-1.038	-0.887
H8	0.036	1.203	0.890
H9	0.036	1.203	-0.890

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5179	2.3936	3.2337	1.0950	1.0943	1.0943	2.1605	2.1605
C2	1.5179		1.4369	1.9658	2.1566	2.1610	2.1610	1.1013	1.1013
O3	2.3936	1.4369		0.9645	3.3498	2.6537	2.6537	2.0923	2.0923
H4	3.2337	1.9658	0.9645		4.0843	3.5369	3.5369	2.3341	2.3341
H5	1.0950	2.1566	3.3498	4.0843		1.7771	1.7771	2.4935	2.4935
H6	1.0943	2.1610	2.6537	3.5369	1.7771		1.7747	2.5074	3.0731
H7	1.0943	2.1610	2.6537	3.5369	1.7771	1.7747		3.0731	2.5074
H8	2.1605	1.1013	2.0923	2.3341	2.4935	2.5074	3.0731		1.7790
H9	2.1605	1.1013	2.0923	2.3341	2.4935	3.0731	2.5074	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.171	C1	C2	H8	110.134
C1	C2	H9	110.134	C2	C1	H5	110.197
C2	C1	H6	110.586	C2	C1	H7	110.586
C2	O3	H4	108.276	O3	C2	H8	110.337
O3	C2	H9	110.337	H5	C1	H6	108.524
H5	C1	H7	108.524	H6	C1	H7	108.356
H8	C2	H9	107.735

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B97D3/aug-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	-0.481
2	C	0.099
3	O	-0.437
4	H	0.096
5	H	0.154
6	H	0.163
7	H	0.163
8	H	0.122
9	H	0.122

	x	y	z	Total
	0.146	1.517	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	5.768	-0.136	0.000
y	-0.136	5.156	0.000
z	0.000	0.000	4.761

<r²>	54.859
(<r²>)^1/2	7.407

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)