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	hartrees
Energy at 0K	-154.899433
Energy at 298.15K	-154.906164
HF Energy	-154.899433
Nuclear repulsion energy	82.099027

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'	3850	3694	11.09	107.90	0.32	0.48
2	A'	3137	3011	33.90	64.51	0.75	0.86
3	A'	3059	2936	18.08	129.69	0.01	0.02
4	A'	2992	2871	82.08	124.41	0.11	0.20
5	A'	1546	1483	1.67	3.90	0.68	0.81
6	A'	1516	1455	3.34	19.41	0.75	0.86
7	A'	1481	1421	10.30	4.27	0.46	0.63
8	A'	1410	1353	5.46	0.55	0.65	0.78
9	A'	1296	1243	96.41	4.10	0.75	0.86
10	A'	1134	1088	33.49	5.89	0.66	0.80
11	A'	1060	1018	50.09	3.54	0.14	0.25
12	A'	922	885	10.22	4.64	0.42	0.59
13	A'	420	404	12.91	0.32	0.67	0.80
14	A"	3141	3014	38.08	51.73	0.75	0.86
15	A"	3020	2898	72.71	107.80	0.75	0.86
16	A"	1496	1435	8.25	11.32	0.75	0.86
17	A"	1315	1262	0.04	10.45	0.75	0.86
18	A"	1190	1142	5.39	1.47	0.75	0.86
19	A"	826	792	0.01	0.09	0.75	0.86
20	A"	317	304	129.21	3.55	0.75	0.86
21	A"	263	253	21.36	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.164	-0.406	0.000
C2	0.000	0.553	0.000
O3	-1.189	-0.215	0.000
H4	-1.938	0.385	0.000
H5	2.116	0.132	0.000
H6	1.127	-1.046	0.884
H7	1.127	-1.046	-0.884
H8	0.048	1.203	0.887
H9	0.048	1.203	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5081	2.3607	3.2013	1.0934	1.0926	1.0926	2.1492	2.1492
C2	1.5081		1.4156	1.9456	2.1573	2.1477	2.1477	1.1005	1.1005
O3	2.3607	1.4156		0.9595	3.3230	2.6153	2.6153	2.0802	2.0802
H4	3.2013	1.9456	0.9595		4.0619	3.4970	3.4970	2.3242	2.3242
H5	1.0934	2.1573	3.3230	4.0619		1.7744	1.7744	2.4916	2.4916
H6	1.0926	2.1477	2.6153	3.4970	1.7744		1.7683	2.4948	3.0597
H7	1.0926	2.1477	2.6153	3.4970	1.7744	1.7683		3.0597	2.4948
H8	2.1492	1.1005	2.0802	2.3242	2.4916	2.4948	3.0597		1.7744
H9	2.1492	1.1005	2.0802	2.3242	2.4916	3.0597	2.4948	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.654	C1	C2	H8	109.963
C1	C2	H9	109.963	C2	C1	H5	111.039
C2	C1	H6	110.316	C2	C1	H7	110.316
C2	O3	H4	108.473	O3	C2	H8	110.913
O3	C2	H9	110.913	H5	C1	H6	108.525
H5	C1	H7	108.525	H6	C1	H7	108.038
H8	C2	H9	107.448

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HSEh1PBE/6-311G*

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	-0.671
2	C	-0.207
3	O	-0.572
4	H	0.392
5	H	0.215
6	H	0.230
7	H	0.230
8	H	0.191
9	H	0.191

	x	y	z	Total
	-0.091	1.693	0.000	1.695
CHELPG
AIM
ESP

	x	y	z
x	4.553	-0.180	0.000
y	-0.180	4.101	0.000
z	0.000	0.000	3.731

<r²>	53.788
(<r²>)^1/2	7.334

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)