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	hartrees
Energy at 0K	-154.888088
Energy at 298.15K	-154.894738
HF Energy	-154.728936
Nuclear repulsion energy	81.675122

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'	3864	3680	27.89	100.64	0.25	0.40
2	A'	3163	3012	28.05	61.66	0.75	0.86
3	A'	3083	2936	16.81	143.64	0.01	0.02
4	A'	3037	2892	71.32	114.50	0.11	0.19
5	A'	1554	1480	1.65	4.25	0.75	0.86
6	A'	1528	1455	3.53	12.60	0.73	0.84
7	A'	1470	1400	19.20	3.47	0.43	0.60
8	A'	1424	1356	0.55	0.21	0.42	0.59
9	A'	1271	1210	71.62	3.29	0.71	0.83
10	A'	1111	1058	27.98	7.29	0.49	0.66
11	A'	1049	999	62.86	4.11	0.26	0.41
12	A'	911	868	15.58	6.80	0.27	0.43
13	A'	420	400	12.38	0.35	0.55	0.71
14	A"	3172	3021	30.16	44.50	0.75	0.86
15	A"	3073	2927	52.43	103.85	0.75	0.86
16	A"	1509	1438	6.68	9.46	0.75	0.86
17	A"	1313	1251	0.10	8.54	0.75	0.86
18	A"	1196	1139	3.62	0.90	0.75	0.86
19	A"	830	790	0.02	0.14	0.75	0.86
20	A"	284	271	77.33	1.14	0.75	0.86
21	A"	237	226	70.15	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.397	0.000
C2	0.000	0.558	0.000
O3	-1.197	-0.227	0.000
H4	-1.961	0.362	0.000
H5	2.117	0.158	0.000
H6	1.147	-1.035	0.885
H7	1.147	-1.035	-0.885
H8	0.034	1.202	0.887
H9	0.034	1.202	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5153	2.3796	3.2275	1.0925	1.0912	1.0912	2.1564	2.1564
C2	1.5153		1.4315	1.9703	2.1546	2.1534	2.1534	1.0969	1.0969
O3	2.3796	1.4315		0.9641	3.3366	2.6332	2.6332	2.0842	2.0842
H4	3.2275	1.9703	0.9641		4.0828	3.5205	3.5205	2.3388	2.3388
H5	1.0925	2.1546	3.3366	4.0828		1.7739	1.7739	2.4935	2.4935
H6	1.0912	2.1534	2.6332	3.5205	1.7739		1.7703	2.4986	3.0634
H7	1.0912	2.1534	2.6332	3.5205	1.7739	1.7703		3.0634	2.4986
H8	2.1564	1.0969	2.0842	2.3388	2.4935	2.4986	3.0634		1.7747
H9	2.1564	1.0969	2.0842	2.3388	2.4935	3.0634	2.4986	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.676	C1	C2	H8	110.251
C1	C2	H9	110.251	C2	C1	H5	110.372
C2	C1	H6	110.348	C2	C1	H7	110.348
C2	O3	H4	109.110	O3	C2	H8	110.339
O3	C2	H9	110.339	H5	C1	H6	108.649
H5	C1	H7	108.649	H6	C1	H7	108.417
H8	C2	H9	107.995

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B2PLYP/6-31+G**

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	-0.418
2	C	-0.057
3	O	-0.553
4	H	0.344
5	H	0.138
6	H	0.156
7	H	0.156
8	H	0.117
9	H	0.117

	x	y	z	Total
	0.163	1.804	0.000	1.811
CHELPG
AIM
ESP

	x	y	z
x	4.776	-0.056	0.000
y	-0.056	4.330	0.000
z	0.000	0.000	4.037

<r²>	54.587
(<r²>)^1/2	7.388

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)