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	hartrees
Energy at 0K	-155.110250
Energy at 298.15K	-155.116878
HF Energy	-155.110250
Nuclear repulsion energy	81.728898

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'	3826	3701	28.64	111.09	0.21	0.35
2	A'	3099	2999	27.34	56.72	0.74	0.85
3	A'	3034	2936	15.78	179.83	0.00	0.01
4	A'	2980	2883	65.89	147.24	0.07	0.13
5	A'	1526	1477	1.59	2.56	0.71	0.83
6	A'	1500	1451	2.88	6.86	0.75	0.86
7	A'	1446	1399	12.12	1.07	0.50	0.67
8	A'	1405	1359	1.48	0.07	0.30	0.46
9	A'	1265	1224	64.98	0.90	0.71	0.83
10	A'	1098	1062	25.45	6.11	0.42	0.59
11	A'	1029	995	66.64	4.80	0.17	0.28
12	A'	895	866	13.62	6.00	0.19	0.31
13	A'	417	404	10.87	0.35	0.59	0.74
14	A"	3102	3001	31.10	40.38	0.75	0.86
15	A"	3003	2905	45.02	100.76	0.75	0.86
16	A"	1483	1435	5.99	4.50	0.75	0.86
17	A"	1299	1257	0.00	3.59	0.75	0.86
18	A"	1178	1140	2.93	0.48	0.75	0.86
19	A"	820	794	0.23	0.16	0.75	0.86
20	A"	277	268	73.33	1.15	0.75	0.86
21	A"	232	225	41.48	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	-0.399	0.000
C2	0.000	0.554	0.000
O3	-1.200	-0.223	0.000
H4	-1.958	0.367	0.000
H5	2.116	0.157	0.000
H6	1.153	-1.037	0.883
H7	1.153	-1.037	-0.883
H8	0.035	1.199	0.885
H9	0.035	1.199	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5146	2.3833	3.2276	1.0906	1.0902	1.0902	2.1544	2.1544
C2	1.5146		1.4292	1.9670	2.1527	2.1543	2.1543	1.0959	1.0959
O3	2.3833	1.4292		0.9610	3.3369	2.6413	2.6413	2.0810	2.0810
H4	3.2276	1.9670	0.9610		4.0792	3.5255	3.5255	2.3344	2.3344
H5	1.0906	2.1527	3.3369	4.0792		1.7701	1.7701	2.4897	2.4897
H6	1.0902	2.1543	2.6413	3.5255	1.7701		1.7670	2.4999	3.0623
H7	1.0902	2.1543	2.6413	3.5255	1.7701	1.7670		3.0623	2.4999
H8	2.1544	1.0959	2.0810	2.3344	2.4897	2.4999	3.0623		1.7703
H9	2.1544	1.0959	2.0810	2.3344	2.4897	3.0623	2.4999	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.079	C1	C2	H8	110.204
C1	C2	H9	110.204	C2	C1	H5	110.384
C2	C1	H6	110.537	C2	C1	H7	110.537
C2	O3	H4	109.189	O3	C2	H8	110.307
O3	C2	H9	110.307	H5	C1	H6	108.519
H5	C1	H7	108.519	H6	C1	H7	108.275
H8	C2	H9	107.747

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.669
2	C	-0.000
3	O	-0.461
4	H	0.105
5	H	0.214
6	H	0.213
7	H	0.213
8	H	0.193
9	H	0.193

	x	y	z	Total
	0.149	1.570	0.000	1.577
CHELPG
AIM
ESP

	x	y	z
x	5.559	-0.132	0.000
y	-0.132	4.974	0.000
z	0.000	0.000	4.598

<r²>	54.574
(<r²>)^1/2	7.387

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)