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	hartrees
Energy at 0K	-155.004584
Energy at 298.15K	-155.011208
HF Energy	-155.004584
Nuclear repulsion energy	81.035406

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'	3625	3616	1.97	129.88	0.32	0.49
2	A'	3024	3016	40.92	70.06	0.75	0.86
3	A'	2963	2955	21.02	131.86	0.01	0.01
4	A'	2879	2872	87.61	133.61	0.11	0.20
5	A'	1506	1502	0.85	2.67	0.61	0.76
6	A'	1482	1479	3.89	23.55	0.75	0.86
7	A'	1428	1424	9.79	4.60	0.56	0.72
8	A'	1380	1377	3.33	0.68	0.74	0.85
9	A'	1255	1252	77.70	5.35	0.72	0.84
10	A'	1069	1066	7.66	5.82	0.51	0.67
11	A'	994	991	71.49	3.49	0.22	0.36
12	A'	869	867	16.53	4.87	0.44	0.61
13	A'	406	405	11.86	0.37	0.71	0.83
14	A"	3028	3021	45.66	56.46	0.75	0.86
15	A"	2897	2890	81.56	118.42	0.75	0.86
16	A"	1463	1459	7.22	11.85	0.75	0.86
17	A"	1270	1267	0.18	10.83	0.75	0.86
18	A"	1150	1147	3.42	2.79	0.75	0.86
19	A"	809	807	0.01	0.10	0.75	0.86
20	A"	301	300	108.77	4.09	0.75	0.86
21	A"	249	249	26.70	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	-0.403	0.000
C2	0.000	0.563	0.000
O3	-1.207	-0.228	0.000
H4	-1.964	0.385	0.000
H5	2.136	0.145	0.000
H6	1.151	-1.048	0.890
H7	1.151	-1.048	-0.890
H8	0.044	1.216	0.894
H9	0.044	1.216	-0.894

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5267	2.3956	3.2438	1.1004	1.0993	1.0993	2.1717	2.1717
C2	1.5267		1.4428	1.9722	2.1767	2.1704	2.1704	1.1079	1.1079
O3	2.3956	1.4428		0.9744	3.3639	2.6502	2.6502	2.1095	2.1095
H4	3.2438	1.9722	0.9744		4.1075	3.5426	3.5426	2.3502	2.3502
H5	1.1004	2.1767	3.3639	4.1075		1.7851	1.7851	2.5143	2.5143
H6	1.0993	2.1704	2.6502	3.5426	1.7851		1.7796	2.5202	3.0874
H7	1.0993	2.1704	2.6502	3.5426	1.7851	1.7796		3.0874	2.5202
H8	2.1717	1.1079	2.1095	2.3502	2.5143	2.5202	3.0874		1.7870
H9	2.1717	1.1079	2.1095	2.3502	2.5143	3.0874	2.5202	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.522	C1	C2	H8	110.012
C1	C2	H9	110.012	C2	C1	H5	110.856
C2	C1	H6	110.426	C2	C1	H7	110.426
C2	O3	H4	107.771	O3	C2	H8	110.902
O3	C2	H9	110.902	H5	C1	H6	108.486
H5	C1	H7	108.486	H6	C1	H7	108.080
H8	C2	H9	107.504

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: BLYP/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	-0.588
2	C	-0.171
3	O	-0.534
4	H	0.365
5	H	0.188
6	H	0.202
7	H	0.202
8	H	0.168
9	H	0.168

	x	y	z	Total
	-0.083	1.644	0.000	1.646
CHELPG
AIM
ESP

	x	y	z
x	4.881	-0.202	0.000
y	-0.202	4.312	0.000
z	0.000	0.000	3.888

<r²>	55.129
(<r²>)^1/2	7.425

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)