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	hartrees
Energy at 0K	-154.971597
Energy at 298.15K	-154.978185
HF Energy	-154.971597
Nuclear repulsion energy	80.958437

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'	3661	3632	3.53	125.19	0.30	0.46
2	A'	3048	3024	31.56	61.89	0.75	0.86
3	A'	2977	2954	16.74	114.31	0.01	0.01
4	A'	2885	2863	77.14	114.83	0.11	0.20
5	A'	1507	1495	2.80	3.60	0.59	0.74
6	A'	1480	1469	3.04	29.14	0.74	0.85
7	A'	1425	1414	15.77	5.89	0.72	0.84
8	A'	1376	1366	0.10	1.57	0.59	0.74
9	A'	1247	1238	73.31	8.32	0.75	0.86
10	A'	1075	1067	15.83	5.37	0.47	0.64
11	A'	994	986	60.74	2.94	0.18	0.31
12	A'	873	866	13.94	5.42	0.41	0.58
13	A'	404	401	10.42	0.30	0.73	0.84
14	A"	3052	3028	35.03	50.79	0.75	0.86
15	A"	2906	2883	81.12	93.95	0.75	0.86
16	A"	1462	1451	3.69	17.48	0.75	0.86
17	A"	1263	1253	0.19	15.05	0.75	0.86
18	A"	1153	1144	3.75	4.07	0.75	0.86
19	A"	805	799	0.05	0.09	0.75	0.86
20	A"	287	285	76.68	4.67	0.75	0.86
21	A"	241	239	40.06	1.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	-0.410	0.000
C2	0.000	0.561	0.000
O3	-1.210	-0.222	0.000
H4	-1.959	0.405	0.000
H5	2.136	0.141	0.000
H6	1.150	-1.055	0.892
H7	1.150	-1.055	-0.892
H8	0.053	1.219	0.893
H9	0.053	1.219	-0.893

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5300	2.3993	3.2448	1.1016	1.1009	1.1009	2.1739	2.1739
C2	1.5300		1.4411	1.9648	2.1770	2.1749	2.1749	1.1104	1.1104
O3	2.3993	1.4411		0.9765	3.3655	2.6568	2.6568	2.1140	2.1140
H4	3.2448	1.9648	0.9765		4.1032	3.5484	3.5484	2.3469	2.3469
H5	1.1016	2.1770	3.3655	4.1032		1.7882	1.7882	2.5095	2.5095
H6	1.1009	2.1749	2.6568	3.5484	1.7882		1.7833	2.5249	3.0918
H7	1.1009	2.1749	2.6568	3.5484	1.7882	1.7833		3.0918	2.5249
H8	2.1739	1.1104	2.1140	2.3469	2.5095	2.5249	3.0918		1.7857
H9	2.1739	1.1104	2.1140	2.3469	2.5095	3.0918	2.5249	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.683	C1	C2	H8	109.819
C1	C2	H9	109.819	C2	C1	H5	110.583
C2	C1	H6	110.453	C2	C1	H7	110.453
C2	O3	H4	107.160	O3	C2	H8	111.240
O3	C2	H9	111.240	H5	C1	H6	108.553
H5	C1	H7	108.553	H6	C1	H7	108.173
H8	C2	H9	107.046

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: BLYP/6-31G**

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	-0.282
2	C	0.063
3	O	-0.501
4	H	0.289
5	H	0.087
6	H	0.105
7	H	0.105
8	H	0.067
9	H	0.067

	x	y	z	Total
	-0.025	1.460	0.000	1.460
CHELPG
AIM
ESP

	x	y	z
x	4.640	-0.163	0.000
y	-0.163	4.029	0.000
z	0.000	0.000	3.659

<r²>	54.927
(<r²>)^1/2	7.411

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)