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	hartrees
Energy at 0K	-155.113170
Energy at 298.15K	-155.119800
HF Energy	-155.113170
Nuclear repulsion energy	81.774513

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'	3839	3695	26.15	110.25	0.26	0.41
2	A'	3104	2988	28.33	59.06	0.74	0.85
3	A'	3037	2924	16.09	156.88	0.00	0.01
4	A'	2979	2867	67.66	139.32	0.08	0.15
5	A'	1529	1472	1.43	3.42	0.66	0.80
6	A'	1501	1445	2.78	11.59	0.75	0.86
7	A'	1452	1398	11.38	2.80	0.42	0.59
8	A'	1407	1354	1.89	0.09	0.64	0.78
9	A'	1268	1221	69.48	2.09	0.74	0.85
10	A'	1102	1061	24.37	5.78	0.53	0.69
11	A'	1031	993	65.40	4.44	0.16	0.28
12	A'	898	865	12.87	5.48	0.30	0.46
13	A'	418	403	10.94	0.33	0.69	0.82
14	A"	3107	2991	32.27	43.55	0.75	0.86
15	A"	3002	2890	52.56	102.07	0.75	0.86
16	A"	1483	1428	5.72	7.58	0.75	0.86
17	A"	1300	1251	0.02	7.80	0.75	0.86
18	A"	1180	1136	3.43	1.06	0.75	0.86
19	A"	822	791	0.12	0.09	0.75	0.86
20	A"	277	267	69.45	1.88	0.75	0.86
21	A"	238	229	49.43	0.69	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.175	-0.401	0.000
C2	0.000	0.554	0.000
O3	-1.199	-0.221	0.000
H4	-1.954	0.372	0.000
H5	2.116	0.152	0.000
H6	1.149	-1.039	0.884
H7	1.149	-1.039	-0.884
H8	0.039	1.200	0.885
H9	0.039	1.200	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5144	2.3807	3.2237	1.0908	1.0903	1.0903	2.1536	2.1536
C2	1.5144		1.4272	1.9629	2.1537	2.1540	2.1540	1.0965	1.0965
O3	2.3807	1.4272		0.9603	3.3352	2.6386	2.6386	2.0817	2.0817
H4	3.2237	1.9629	0.9603		4.0761	3.5218	3.5218	2.3331	2.3331
H5	1.0908	2.1537	3.3352	4.0761		1.7702	1.7702	2.4891	2.4891
H6	1.0903	2.1540	2.6386	3.5218	1.7702		1.7671	2.4995	3.0619
H7	1.0903	2.1540	2.6386	3.5218	1.7702	1.7671		3.0619	2.4995
H8	2.1536	1.0965	2.0817	2.3331	2.4891	2.4995	3.0619		1.7701
H9	2.1536	1.0965	2.0817	2.3331	2.4891	3.0619	2.4995	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.027	C1	C2	H8	110.122
C1	C2	H9	110.122	C2	C1	H5	110.464
C2	C1	H6	110.519	C2	C1	H7	110.519
C2	O3	H4	109.037	O3	C2	H8	110.469
O3	C2	H9	110.469	H5	C1	H6	108.501
H5	C1	H7	108.501	H6	C1	H7	108.265
H8	C2	H9	107.641

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/Def2TZVPP

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	-0.223
2	C	0.017
3	O	-0.349
4	H	0.177
5	H	0.069
6	H	0.085
7	H	0.085
8	H	0.070
9	H	0.070

	x	y	z	Total
	0.063	1.557	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	5.182	-0.166	0.000
y	-0.166	4.632	0.000
z	0.000	0.000	4.271

<r²>	54.426
(<r²>)^1/2	7.377

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)