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	hartrees
Energy at 0K	-155.065979
Energy at 298.15K	-155.072610
HF Energy	-155.065979
Nuclear repulsion energy	81.433405

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'	3827	3827	27.81	112.82	0.21	0.35
2	A'	3112	3112	29.09	58.38	0.75	0.85
3	A'	3037	3037	16.51	186.58	0.00	0.01
4	A'	2989	2989	69.01	145.76	0.07	0.13
5	A'	1500	1500	1.38	2.31	0.71	0.83
6	A'	1473	1473	2.50	7.16	0.75	0.86
7	A'	1431	1431	12.56	1.51	0.55	0.71
8	A'	1376	1376	1.50	0.07	0.46	0.63
9	A'	1262	1262	65.66	0.92	0.66	0.79
10	A'	1093	1093	35.50	6.05	0.47	0.64
11	A'	1034	1034	52.65	5.89	0.14	0.24
12	A'	893	893	14.80	5.76	0.19	0.32
13	A'	414	414	10.71	0.34	0.59	0.74
14	A"	3115	3115	32.99	41.96	0.75	0.86
15	A"	3020	3020	47.13	102.80	0.75	0.86
16	A"	1456	1456	5.98	4.88	0.75	0.86
17	A"	1283	1283	0.01	3.83	0.75	0.86
18	A"	1164	1164	2.79	0.48	0.75	0.86
19	A"	810	810	0.19	0.17	0.75	0.86
20	A"	287	287	87.68	1.28	0.75	0.86
21	A"	231	231	26.57	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.400	0.000
C2	0.000	0.556	0.000
O3	-1.202	-0.224	0.000
H4	-1.962	0.369	0.000
H5	2.124	0.161	0.000
H6	1.154	-1.042	0.890
H7	1.154	-1.042	-0.890
H8	0.036	1.205	0.892
H9	0.036	1.205	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5184	2.3878	3.2337	1.0986	1.0978	1.0978	2.1632	2.1632
C2	1.5184		1.4332	1.9705	2.1603	2.1635	2.1635	1.1033	1.1033
O3	2.3878	1.4332		0.9637	3.3480	2.6486	2.6486	2.0900	2.0900
H4	3.2337	1.9705	0.9637		4.0907	3.5347	3.5347	2.3414	2.3414
H5	1.0986	2.1603	3.3480	4.0907		1.7830	1.7830	2.4992	2.4992
H6	1.0978	2.1635	2.6486	3.5347	1.7830		1.7802	2.5100	3.0784
H7	1.0978	2.1635	2.6486	3.5347	1.7830	1.7802		3.0784	2.5100
H8	2.1632	1.1033	2.0900	2.3414	2.4992	2.5100	3.0784		1.7841
H9	2.1632	1.1033	2.0900	2.3414	2.4992	3.0784	2.5100	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.957	C1	C2	H8	110.192
C1	C2	H9	110.192	C2	C1	H5	110.244
C2	C1	H6	110.546	C2	C1	H7	110.546
C2	O3	H4	109.017	O3	C2	H8	110.298
O3	C2	H9	110.298	H5	C1	H6	108.541
H5	C1	H7	108.541	H6	C1	H7	108.358
H8	C2	H9	107.913

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/daug-cc-pVDZ

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	0.859
2	C	2.053
3	O	-0.808
4	H	0.443
5	H	-0.421
6	H	-0.348
7	H	-0.348
8	H	-0.715
9	H	-0.715

	x	y	z	Total
	0.156	1.572	0.000	1.580
CHELPG
AIM
ESP

	x	y	z
x	5.626	-0.127	0.000
y	-0.127	5.049	0.000
z	0.000	0.000	4.678

<r²>	54.885
(<r²>)^1/2	7.408

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)