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	hartrees
Energy at 0K	-154.011793
Energy at 298.15K	-154.018498
HF Energy	-154.011793
Nuclear repulsion energy	81.165661

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'	3539	3409	0.38	138.19	0.31	0.48
2	A'	3165	3049	20.02	54.54	0.75	0.86
3	A'	3084	2971	10.47	97.89	0.01	0.02
4	A'	3004	2894	56.68	100.88	0.14	0.24
5	A'	1594	1536	2.05	6.61	0.69	0.81
6	A'	1569	1511	6.68	31.39	0.75	0.86
7	A'	1477	1423	6.76	3.66	0.65	0.79
8	A'	1456	1402	13.16	2.45	0.70	0.82
9	A'	1297	1249	72.06	10.31	0.75	0.86
10	A'	1128	1087	6.46	6.29	0.46	0.63
11	A'	1027	989	58.88	2.19	0.18	0.30
12	A'	914	881	9.48	6.53	0.36	0.53
13	A'	402	387	15.42	0.29	0.74	0.85
14	A"	3169	3052	22.81	42.66	0.75	0.86
15	A"	3032	2921	69.75	86.08	0.75	0.86
16	A"	1546	1490	7.23	21.12	0.75	0.86
17	A"	1333	1284	1.99	15.11	0.75	0.86
18	A"	1188	1144	4.27	7.22	0.75	0.86
19	A"	865	834	0.55	0.05	0.75	0.86
20	A"	317	306	133.71	8.42	0.75	0.86
21	A"	246	237	18.95	0.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	-0.389	0.000
C2	0.000	0.578	0.000
O3	-1.192	-0.253	0.000
H4	-1.981	0.346	0.000
H5	2.126	0.151	0.000
H6	1.119	-1.027	0.887
H7	1.119	-1.027	-0.887
H8	0.054	1.226	0.889
H9	0.054	1.226	-0.889

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5213	2.3702	3.2400	1.0945	1.0939	1.0939	2.1575	2.1575
C2	1.5213		1.4529	1.9948	2.1688	2.1482	2.1482	1.1016	1.1016
O3	2.3702	1.4529		0.9907	3.3427	2.5935	2.5935	2.1282	2.1282
H4	3.2400	1.9948	0.9907		4.1121	3.5046	3.5046	2.3888	2.3888
H5	1.0945	2.1688	3.3427	4.1121		1.7857	1.7857	2.4984	2.4984
H6	1.0939	2.1482	2.5935	3.5046	1.7857		1.7738	2.4920	3.0603
H7	1.0939	2.1482	2.5935	3.5046	1.7857	1.7738		3.0603	2.4920
H8	2.1575	1.1016	2.1282	2.3888	2.4984	2.4920	3.0603		1.7786
H9	2.1575	1.1016	2.1282	2.3888	2.4984	3.0603	2.4920	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.646	C1	C2	H8	109.647
C1	C2	H9	109.647	C2	C1	H5	110.957
C2	C1	H6	109.370	C2	C1	H7	109.370
C2	O3	H4	107.938	O3	C2	H8	112.109
O3	C2	H9	112.109	H5	C1	H6	109.374
H5	C1	H7	109.374	H6	C1	H7	108.351
H8	C2	H9	107.663

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HSEh1PBE/3-21G

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	-0.633
2	C	-0.194
3	O	-0.567
4	H	0.347
5	H	0.204
6	H	0.230
7	H	0.230
8	H	0.192
9	H	0.192

	x	y	z	Total
	-0.089	1.720	0.000	1.722
CHELPG
AIM
ESP

	x	y	z
x	4.198	-0.120	0.000
y	-0.120	3.548	0.000
z	0.000	0.000	3.181

<r²>	54.211
(<r²>)^1/2	7.363

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)