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	hartrees
Energy at 0K	-155.052484
Energy at 298.15K	-155.059122
HF Energy	-155.052484
Nuclear repulsion energy	81.730807

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'	3829	3695	16.42	102.58	0.29	0.45
2	A'	3117	3008	27.28	57.66	0.75	0.86
3	A'	3043	2936	15.02	108.00	0.01	0.01
4	A'	2964	2860	67.99	106.00	0.11	0.20
5	A'	1531	1477	2.09	3.23	0.63	0.78
6	A'	1501	1448	2.04	21.43	0.75	0.85
7	A'	1462	1411	13.77	3.30	0.65	0.79
8	A'	1401	1352	0.80	1.07	0.68	0.81
9	A'	1278	1233	74.67	5.25	0.75	0.86
10	A'	1117	1078	27.87	5.08	0.52	0.68
11	A'	1032	996	51.45	3.48	0.15	0.26
12	A'	903	871	9.91	5.69	0.33	0.49
13	A'	413	399	9.80	0.27	0.70	0.82
14	A"	3119	3010	30.23	45.74	0.75	0.86
15	A"	2988	2883	65.88	86.01	0.75	0.86
16	A"	1483	1431	3.77	14.19	0.75	0.86
17	A"	1295	1250	0.01	11.20	0.75	0.86
18	A"	1183	1142	4.43	2.26	0.75	0.86
19	A"	818	789	0.04	0.08	0.75	0.86
20	A"	286	276	80.42	3.13	0.75	0.86
21	A"	240	231	31.46	0.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	-0.414	0.000
C2	0.000	0.555	0.000
O3	-1.198	-0.210	0.000
H4	-1.942	0.400	0.000
H5	2.121	0.129	0.000
H6	1.136	-1.055	0.886
H7	1.136	-1.055	-0.886
H8	0.054	1.207	0.887
H9	0.054	1.207	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5198	2.3783	3.2179	1.0942	1.0939	1.0939	2.1592	2.1592
C2	1.5198		1.4211	1.9482	2.1632	2.1598	2.1598	1.1020	1.1020
O3	2.3783	1.4211		0.9615	3.3365	2.6357	2.6357	2.0880	2.0880
H4	3.2179	1.9482	0.9615		4.0720	3.5176	3.5176	2.3282	2.3282
H5	1.0942	2.1632	3.3365	4.0720		1.7770	1.7770	2.4940	2.4940
H6	1.0939	2.1598	2.6357	3.5176	1.7770		1.7717	2.5072	3.0704
H7	1.0939	2.1598	2.6357	3.5176	1.7770	1.7717		3.0704	2.5072
H8	2.1592	1.1020	2.0880	2.3282	2.4940	2.5072	3.0704		1.7731
H9	2.1592	1.1020	2.0880	2.3282	2.4940	3.0704	2.5072	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.886	C1	C2	H8	109.854
C1	C2	H9	109.854	C2	C1	H5	110.633
C2	C1	H6	110.386	C2	C1	H7	110.386
C2	O3	H4	108.145	O3	C2	H8	111.064
O3	C2	H9	111.064	H5	C1	H6	108.604
H5	C1	H7	108.604	H6	C1	H7	108.160
H8	C2	H9	107.125

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.355
2	C	-0.044
3	O	-0.416
4	H	0.285
5	H	0.111
6	H	0.126
7	H	0.126
8	H	0.084
9	H	0.084

	x	y	z	Total
	-0.018	1.414	0.000	1.414
CHELPG
AIM
ESP

	x	y	z
x	4.602	-0.166	0.000
y	-0.166	4.044	0.000
z	0.000	0.000	3.743

<r²>	54.096
(<r²>)^1/2	7.355

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)