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	hartrees
Energy at 0K	-155.030159
Energy at 298.15K	-155.036852
HF Energy	-155.030159
Nuclear repulsion energy	82.055392

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'	3895	3895	43.38	102.20	0.21	0.35
2	A'	3147	3147	19.88	50.36	0.74	0.85
3	A'	3071	3071	12.23	168.05	0.00	0.01
4	A'	3028	3028	55.10	138.06	0.06	0.12
5	A'	1535	1535	2.04	2.52	0.73	0.84
6	A'	1504	1504	2.63	6.28	0.75	0.86
7	A'	1457	1457	12.52	1.37	0.34	0.50
8	A'	1400	1400	1.81	0.02	0.66	0.80
9	A'	1271	1271	76.52	0.93	0.73	0.84
10	A'	1134	1134	43.91	5.50	0.52	0.68
11	A'	1052	1052	44.40	5.43	0.12	0.21
12	A'	917	917	8.54	6.01	0.18	0.30
13	A'	421	421	11.03	0.33	0.58	0.73
14	A"	3149	3149	22.65	34.79	0.75	0.86
15	A"	3058	3058	36.42	83.14	0.75	0.86
16	A"	1486	1486	6.01	4.43	0.75	0.86
17	A"	1308	1308	0.02	3.66	0.75	0.86
18	A"	1185	1185	3.88	0.38	0.75	0.86
19	A"	817	817	0.14	0.10	0.75	0.86
20	A"	310	310	103.17	1.35	0.75	0.86
21	A"	247	247	15.70	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.401	0.000
C2	0.000	0.555	0.000
O3	-1.191	-0.219	0.000
H4	-1.950	0.367	0.000
H5	2.112	0.146	0.000
H6	1.135	-1.038	0.883
H7	1.135	-1.038	-0.883
H8	0.037	1.198	0.885
H9	0.037	1.198	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5110	2.3675	3.2127	1.0893	1.0890	1.0890	2.1500	2.1500
C2	1.5110		1.4202	1.9588	2.1507	2.1456	2.1456	1.0943	1.0943
O3	2.3675	1.4202		0.9589	3.3223	2.6185	2.6185	2.0733	2.0733
H4	3.2127	1.9588	0.9589		4.0672	3.5022	3.5022	2.3285	2.3285
H5	1.0893	2.1507	3.3223	4.0672		1.7708	1.7708	2.4882	2.4882
H6	1.0890	2.1456	2.6185	3.5022	1.7708		1.7662	2.4901	3.0539
H7	1.0890	2.1456	2.6185	3.5022	1.7708	1.7662		3.0539	2.4901
H8	2.1500	1.0943	2.0733	2.3285	2.4882	2.4901	3.0539		1.7698
H9	2.1500	1.0943	2.0733	2.3285	2.4882	3.0539	2.4901	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.699	C1	C2	H8	110.201
C1	C2	H9	110.201	C2	C1	H5	110.556
C2	C1	H6	110.168	C2	C1	H7	110.168
C2	O3	H4	109.301	O3	C2	H8	110.411
O3	C2	H9	110.411	H5	C1	H6	108.761
H5	C1	H7	108.761	H6	C1	H7	108.374
H8	C2	H9	107.931

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: M06-2X/daug-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	-1.373
2	C	-0.349
3	O	-0.913
4	H	0.343
5	H	0.240
6	H	0.487
7	H	0.487
8	H	0.539
9	H	0.539

	x	y	z	Total
	0.116	1.594	0.000	1.599
CHELPG
AIM
ESP

	x	y	z
x	5.370	-0.153	0.000
y	-0.153	4.802	0.000
z	0.000	0.000	4.444

<r²>	54.052
(<r²>)^1/2	7.352

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)