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	hartrees
Energy at 0K	-155.074826
Energy at 298.15K	-155.081529
HF Energy	-155.074826
Nuclear repulsion energy	81.737548

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'	3790	3663	7.31	114.88	0.32	0.49
2	A'	3104	3000	39.33	66.52	0.75	0.86
3	A'	3039	2936	19.51	129.25	0.01	0.02
4	A'	2971	2871	82.15	124.54	0.12	0.21
5	A'	1546	1494	1.34	3.52	0.68	0.81
6	A'	1519	1468	3.47	20.53	0.75	0.86
7	A'	1474	1424	10.41	4.21	0.47	0.64
8	A'	1417	1369	3.75	0.54	0.68	0.81
9	A'	1289	1245	89.58	4.44	0.75	0.86
10	A'	1111	1074	17.68	5.99	0.59	0.74
11	A'	1040	1005	66.83	3.42	0.19	0.32
12	A'	906	876	11.64	5.36	0.39	0.57
13	A'	419	404	12.52	0.35	0.68	0.81
14	A"	3110	3005	43.66	52.50	0.75	0.86
15	A"	2993	2892	75.23	110.53	0.75	0.86
16	A"	1499	1449	7.34	11.52	0.75	0.86
17	A"	1310	1266	0.03	10.54	0.75	0.86
18	A"	1187	1147	4.64	1.87	0.75	0.86
19	A"	828	800	0.00	0.08	0.75	0.86
20	A"	310	299	122.55	3.79	0.75	0.86
21	A"	257	249	23.68	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	-0.405	0.000
C2	0.000	0.557	0.000
O3	-1.196	-0.219	0.000
H4	-1.950	0.381	0.000
H5	2.122	0.137	0.000
H6	1.138	-1.046	0.884
H7	1.138	-1.046	-0.884
H8	0.045	1.206	0.887
H9	0.045	1.206	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5162	2.3753	3.2189	1.0935	1.0926	1.0926	2.1570	2.1570
C2	1.5162		1.4259	1.9577	2.1627	2.1556	2.1556	1.1001	1.1001
O3	2.3753	1.4259		0.9630	3.3368	2.6295	2.6295	2.0873	2.0873
H4	3.2189	1.9577	0.9630		4.0786	3.5145	3.5145	2.3336	2.3336
H5	1.0935	2.1627	3.3368	4.0786		1.7743	1.7743	2.4987	2.4987
H6	1.0926	2.1556	2.6295	3.5145	1.7743		1.7686	2.5030	3.0666
H7	1.0926	2.1556	2.6295	3.5145	1.7743	1.7686		3.0666	2.5030
H8	2.1570	1.1001	2.0873	2.3336	2.4987	2.5030	3.0666		1.7747
H9	2.1570	1.1001	2.0873	2.3336	2.4987	3.0666	2.5030	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.636	C1	C2	H8	110.049
C1	C2	H9	110.049	C2	C1	H5	110.897
C2	C1	H6	110.385	C2	C1	H7	110.385
C2	O3	H4	108.515	O3	C2	H8	110.791
O3	C2	H9	110.791	H5	C1	H6	108.512
H5	C1	H7	108.512	H6	C1	H7	108.069
H8	C2	H9	107.539

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/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	-0.619
2	C	-0.172
3	O	-0.567
4	H	0.381
5	H	0.198
6	H	0.213
7	H	0.213
8	H	0.177
9	H	0.177

	x	y	z	Total
	-0.071	1.696	0.000	1.697
CHELPG
AIM
ESP	-0.036	1.662	0.000	1.662

	x	y	z
x	4.632	-0.183	0.000
y	-0.183	4.134	0.000
z	0.000	0.000	3.757

<r²>	54.304
(<r²>)^1/2	7.369

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)