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	hartrees
Energy at 0K	-155.046208
Energy at 298.15K	-155.052876
HF Energy	-155.046208
Nuclear repulsion energy	81.651841

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'	3822	3672	11.62	113.69	0.30	0.46
2	A'	3128	3005	29.77	60.34	0.75	0.86
3	A'	3052	2933	15.42	113.18	0.01	0.02
4	A'	2975	2858	72.34	110.05	0.12	0.21
5	A'	1546	1486	2.78	4.33	0.64	0.78
6	A'	1517	1457	2.68	26.09	0.75	0.85
7	A'	1470	1413	15.80	5.11	0.67	0.80
8	A'	1414	1358	0.43	1.18	0.64	0.78
9	A'	1280	1229	85.00	6.69	0.75	0.85
10	A'	1121	1077	25.32	5.62	0.55	0.71
11	A'	1037	996	55.69	3.05	0.17	0.29
12	A'	908	873	10.08	5.91	0.38	0.55
13	A'	417	400	11.11	0.29	0.70	0.82
14	A"	3132	3010	32.46	49.23	0.75	0.86
15	A"	3001	2883	74.84	90.35	0.75	0.86
16	A"	1498	1439	4.15	16.89	0.75	0.86
17	A"	1303	1252	0.06	14.31	0.75	0.86
18	A"	1189	1142	4.77	3.05	0.75	0.86
19	A"	825	793	0.03	0.06	0.75	0.86
20	A"	295	283	91.39	4.30	0.75	0.86
21	A"	250	241	36.15	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	-0.411	0.000
C2	0.000	0.555	0.000
O3	-1.199	-0.214	0.000
H4	-1.946	0.398	0.000
H5	2.122	0.134	0.000
H6	1.138	-1.052	0.886
H7	1.138	-1.052	-0.886
H8	0.053	1.208	0.887
H9	0.053	1.208	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5193	2.3797	3.2214	1.0946	1.0939	1.0939	2.1586	2.1586
C2	1.5193		1.4247	1.9520	2.1634	2.1591	2.1591	1.1022	1.1022
O3	2.3797	1.4247		0.9654	3.3392	2.6358	2.6358	2.0918	2.0918
H4	3.2214	1.9520	0.9654		4.0762	3.5206	3.5206	2.3317	2.3317
H5	1.0946	2.1634	3.3392	4.0762		1.7772	1.7772	2.4940	2.4940
H6	1.0939	2.1591	2.6358	3.5206	1.7772		1.7719	2.5063	3.0699
H7	1.0939	2.1591	2.6358	3.5206	1.7772	1.7719		3.0699	2.5063
H8	2.1586	1.1022	2.0918	2.3317	2.4940	2.5063	3.0699		1.7734
H9	2.1586	1.1022	2.0918	2.3317	2.4940	3.0699	2.5063	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.820	C1	C2	H8	109.837
C1	C2	H9	109.837	C2	C1	H5	110.668
C2	C1	H6	110.369	C2	C1	H7	110.369
C2	O3	H4	107.966	O3	C2	H8	111.113
O3	C2	H9	111.113	H5	C1	H6	108.594
H5	C1	H7	108.594	H6	C1	H7	108.177
H8	C2	H9	107.127

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYPultrafine/6-31G**

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	-0.318
2	C	0.056
3	O	-0.535
4	H	0.304
5	H	0.099
6	H	0.118
7	H	0.118
8	H	0.079
9	H	0.079

	x	y	z	Total
	-0.015	1.530	0.000	1.530
CHELPG
AIM
ESP

	x	y	z
x	4.440	-0.147	0.000
y	-0.147	3.904	0.000
z	0.000	0.000	3.582

<r²>	54.169
(<r²>)^1/2	7.360

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)