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	hartrees
Energy at 0K	-154.870449
Energy at 298.15K	-154.877094
HF Energy	-154.870449
Nuclear repulsion energy	81.424557

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'	3671	3633	3.82	123.58	0.32	0.48
2	A'	3053	3021	32.65	67.60	0.75	0.86
3	A'	2978	2947	18.77	131.45	0.00	0.01
4	A'	2891	2861	87.09	135.00	0.11	0.19
5	A'	1496	1480	1.16	3.25	0.60	0.75
6	A'	1471	1455	3.81	22.77	0.75	0.86
7	A'	1427	1412	9.32	4.36	0.56	0.72
8	A'	1364	1350	5.74	0.73	0.73	0.85
9	A'	1255	1242	81.54	5.21	0.72	0.84
10	A'	1084	1073	24.70	5.54	0.60	0.75
11	A'	1018	1007	57.43	3.55	0.14	0.25
12	A'	886	877	13.92	3.91	0.48	0.65
13	A'	407	403	12.23	0.33	0.71	0.83
14	A"	3054	3022	37.11	55.97	0.75	0.86
15	A"	2914	2884	77.80	116.06	0.75	0.86
16	A"	1450	1434	8.50	11.64	0.75	0.86
17	A"	1267	1254	0.23	10.95	0.75	0.86
18	A"	1147	1135	4.10	2.26	0.75	0.86
19	A"	802	793	0.05	0.13	0.75	0.86
20	A"	307	304	115.78	3.90	0.75	0.86
21	A"	254	251	23.65	0.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.405	0.000
C2	0.000	0.558	0.000
O3	-1.199	-0.222	0.000
H4	-1.951	0.394	0.000
H5	2.130	0.139	0.000
H6	1.138	-1.050	0.890
H7	1.138	-1.050	-0.890
H8	0.050	1.214	0.894
H9	0.050	1.214	-0.894

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5173	2.3784	3.2238	1.1010	1.1003	1.1003	2.1632	2.1632
C2	1.5173		1.4306	1.9578	2.1705	2.1623	2.1623	1.1098	1.1098
O3	2.3784	1.4306		0.9721	3.3481	2.6343	2.6343	2.1027	2.1027
H4	3.2238	1.9578	0.9721		4.0884	3.5241	3.5241	2.3399	2.3399
H5	1.1010	2.1705	3.3481	4.0884		1.7864	1.7864	2.5058	2.5058
H6	1.1003	2.1623	2.6343	3.5241	1.7864		1.7808	2.5120	3.0813
H7	1.1003	2.1623	2.6343	3.5241	1.7864	1.7808		3.0813	2.5120
H8	2.1632	1.1098	2.1027	2.3399	2.5058	2.5120	3.0813		1.7883
H9	2.1632	1.1098	2.1027	2.3399	2.5058	3.0813	2.5120	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.535	C1	C2	H8	109.883
C1	C2	H9	109.883	C2	C1	H5	110.987
C2	C1	H6	110.373	C2	C1	H7	110.373
C2	O3	H4	107.607	O3	C2	H8	111.099
O3	C2	H9	111.099	H5	C1	H6	108.492
H5	C1	H7	108.492	H6	C1	H7	108.038
H8	C2	H9	107.352

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBEultrafine/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	-0.647
2	C	-0.216
3	O	-0.533
4	H	0.376
5	H	0.208
6	H	0.222
7	H	0.222
8	H	0.184
9	H	0.184

	x	y	z	Total
	-0.119	1.628	0.000	1.632
CHELPG
AIM
ESP

	x	y	z
x	4.821	-0.203	0.000
y	-0.203	4.305	0.000
z	0.000	0.000	3.882

<r²>	54.551
(<r²>)^1/2	7.386

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)