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	hartrees
Energy at 0K	-30.096974
Energy at 298.15K	-30.103774
HF Energy	-30.096974
Nuclear repulsion energy	48.944903

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'	4040	3686	17.75	118.07	0.31	0.48
2	A'	3243	2960	63.53	61.63	0.73	0.85
3	A'	3160	2884	35.27	247.56	0.02	0.05
4	A'	3143	2868	77.73	30.66	0.62	0.76
5	A'	1669	1523	2.32	6.98	0.74	0.85
6	A'	1637	1494	4.54	20.78	0.75	0.85
7	A'	1577	1439	20.99	4.68	0.36	0.53
8	A'	1544	1409	0.89	0.52	0.67	0.80
9	A'	1342	1224	94.87	7.85	0.47	0.64
10	A'	1179	1076	19.47	11.01	0.67	0.81
11	A'	1122	1024	90.59	4.53	0.26	0.42
12	A'	962	878	16.36	14.02	0.26	0.41
13	A'	434	396	17.10	0.50	0.59	0.74
14	A"	3264	2978	75.44	38.49	0.75	0.86
15	A"	3196	2916	66.17	106.47	0.75	0.86
16	A"	1619	1478	5.47	14.88	0.75	0.86
17	A"	1403	1280	0.00	14.88	0.75	0.86
18	A"	1278	1166	8.05	2.65	0.75	0.86
19	A"	892	814	0.00	0.05	0.75	0.86
20	A"	305	278	179.79	4.67	0.75	0.86
21	A"	247	226	39.16	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.190	-0.387	0.000
C2	0.000	0.567	0.000
O3	-1.203	-0.237	0.000
H4	-2.004	0.278	0.000
H5	2.124	0.171	0.000
H6	1.163	-1.021	0.879
H7	1.163	-1.021	-0.879
H8	0.018	1.204	0.883
H9	0.018	1.204	-0.883

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5253	2.3976	3.2624	1.0875	1.0846	1.0846	2.1641	2.1641
C2	1.5253		1.4473	2.0248	2.1604	2.1565	2.1565	1.0885	1.0885
O3	2.3976	1.4473		0.9524	3.3515	2.6433	2.6433	2.0853	2.0853
H4	3.2624	2.0248	0.9524		4.1291	3.5345	3.5345	2.3932	2.3932
H5	1.0875	2.1604	3.3515	4.1291		1.7653	1.7653	2.5059	2.5059
H6	1.0846	2.1565	2.6433	3.5345	1.7653		1.7585	2.5030	3.0608
H7	1.0846	2.1565	2.6433	3.5345	1.7653	1.7585		3.0608	2.5030
H8	2.1641	1.0885	2.0853	2.3932	2.5059	2.5030	3.0608		1.7650
H9	2.1641	1.0885	2.0853	2.3932	2.5059	3.0608	2.5030	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.495	C1	C2	H8	110.668
C1	C2	H9	110.668	C2	C1	H5	110.432
C2	C1	H6	110.292	C2	C1	H7	110.292
C2	O3	H4	113.480	O3	C2	H8	109.837
O3	C2	H9	109.837	H5	C1	H6	108.726
H5	C1	H7	108.726	H6	C1	H7	108.318
H8	C2	H9	108.336

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/CEP-121G

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	-0.422
2	C	-0.000
3	O	-0.615
4	H	0.369
5	H	0.129
6	H	0.154
7	H	0.154
8	H	0.115
9	H	0.115

	x	y	z	Total
	0.180	2.164	0.000	2.172
CHELPG
AIM
ESP

	x	y	z
x	4.329	-0.061	0.000
y	-0.061	3.814	0.000
z	0.000	0.000	3.552

<r²>	48.060
(<r²>)^1/2	6.933

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)