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	hartrees
Energy at 0K	-154.928468
Energy at 298.15K	-154.935146
HF Energy	-154.928468
Nuclear repulsion energy	82.019417

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'	3880	3725	28.57	107.17	0.27	0.43
2	A'	3136	3011	25.13	60.28	0.75	0.86
3	A'	3058	2936	14.52	153.33	0.01	0.01
4	A'	2994	2875	70.02	139.71	0.09	0.17
5	A'	1528	1467	2.43	4.43	0.66	0.79
6	A'	1498	1438	2.97	15.95	0.75	0.86
7	A'	1459	1401	13.41	4.28	0.56	0.72
8	A'	1402	1346	3.13	0.25	0.73	0.85
9	A'	1273	1223	75.83	3.50	0.73	0.84
10	A'	1123	1078	38.51	6.27	0.63	0.77
11	A'	1050	1008	51.43	4.25	0.14	0.25
12	A'	913	877	12.16	4.85	0.41	0.58
13	A'	420	403	12.46	0.39	0.66	0.80
14	A"	3141	3015	27.94	47.32	0.75	0.86
15	A"	3024	2904	56.35	103.80	0.75	0.86
16	A"	1477	1419	6.81	10.51	0.75	0.86
17	A"	1305	1253	0.14	11.95	0.75	0.86
18	A"	1183	1135	4.44	1.13	0.75	0.86
19	A"	823	790	0.10	0.14	0.75	0.86
20	A"	289	278	81.93	2.23	0.75	0.86
21	A"	249	239	56.60	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	-0.403	0.000
C2	0.000	0.550	0.000
O3	-1.194	-0.215	0.000
H4	-1.943	0.385	0.000
H5	2.112	0.147	0.000
H6	1.141	-1.042	0.885
H7	1.141	-1.042	-0.885
H8	0.048	1.198	0.886
H9	0.048	1.198	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5078	2.3702	3.2098	1.0924	1.0917	1.0917	2.1461	2.1461
C2	1.5078		1.4185	1.9502	2.1499	2.1494	2.1494	1.0989	1.0989
O3	2.3702	1.4185		0.9596	3.3262	2.6310	2.6310	2.0797	2.0797
H4	3.2098	1.9502	0.9596		4.0621	3.5119	3.5119	2.3259	2.3259
H5	1.0924	2.1499	3.3262	4.0621		1.7720	1.7720	2.4801	2.4801
H6	1.0917	2.1494	2.6310	3.5119	1.7720		1.7693	2.4931	3.0580
H7	1.0917	2.1494	2.6310	3.5119	1.7720	1.7693		3.0580	2.4931
H8	2.1461	1.0989	2.0797	2.3259	2.4801	2.4931	3.0580		1.7724
H9	2.1461	1.0989	2.0797	2.3259	2.4801	3.0580	2.4931	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.150	C1	C2	H8	109.836
C1	C2	H9	109.836	C2	C1	H5	110.529
C2	C1	H6	110.539	C2	C1	H7	110.539
C2	O3	H4	108.649	O3	C2	H8	110.766
O3	C2	H9	110.766	H5	C1	H6	108.450
H5	C1	H7	108.450	H6	C1	H7	108.258
H8	C2	H9	107.490

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HSEh1PBE/TZVP

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	-0.330
2	C	-0.107
3	O	-0.384
4	H	0.266
5	H	0.110
6	H	0.124
7	H	0.124
8	H	0.099
9	H	0.099

	x	y	z	Total
	0.055	1.691	0.000	1.692
CHELPG
AIM
ESP

	x	y	z
x	4.844	-0.134	0.000
y	-0.134	4.384	0.000
z	0.000	0.000	4.093

<r²>	54.033
(<r²>)^1/2	7.351

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)