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	hartrees
Energy at 0K	-154.967165
Energy at 298.15K	-154.973741
HF Energy	-154.967165
Nuclear repulsion energy	80.845751

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'	3619	3625	7.71	130.82	0.30	0.47
2	A'	3031	3036	30.41	72.31	0.75	0.86
3	A'	2958	2962	18.29	142.68	0.01	0.01
4	A'	2860	2864	83.39	140.85	0.10	0.19
5	A'	1460	1463	2.26	4.00	0.62	0.77
6	A'	1435	1437	2.04	24.65	0.74	0.85
7	A'	1406	1408	13.15	5.48	0.64	0.78
8	A'	1345	1347	0.27	1.09	0.66	0.80
9	A'	1236	1238	70.33	5.78	0.72	0.84
10	A'	1065	1066	22.06	5.38	0.58	0.74
11	A'	995	996	54.65	4.24	0.14	0.25
12	A'	871	872	16.05	4.69	0.44	0.61
13	A'	400	401	9.43	0.31	0.75	0.86
14	A"	3031	3036	34.05	61.17	0.75	0.86
15	A"	2878	2883	86.11	119.97	0.75	0.86
16	A"	1413	1415	4.51	14.56	0.75	0.86
17	A"	1244	1246	0.13	10.50	0.75	0.86
18	A"	1129	1131	3.30	3.67	0.75	0.86
19	A"	799	800	0.08	0.12	0.75	0.86
20	A"	285	285	66.55	3.68	0.75	0.86
21	A"	238	238	38.07	1.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.412	0.000
C2	0.000	0.562	0.000
O3	-1.208	-0.221	0.000
H4	-1.958	0.407	0.000
H5	2.143	0.136	0.000
H6	1.144	-1.063	0.897
H7	1.144	-1.063	-0.897
H8	0.056	1.225	0.899
H9	0.056	1.225	-0.899

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5296	2.3948	3.2429	1.1091	1.1090	1.1090	2.1794	2.1794
C2	1.5296		1.4393	1.9645	2.1853	2.1803	2.1803	1.1186	1.1186
O3	2.3948	1.4393		0.9785	3.3702	2.6541	2.6541	2.1207	2.1207
H4	3.2429	1.9645	0.9785		4.1107	3.5481	3.5481	2.3531	2.3531
H5	1.1091	2.1853	3.3702	4.1107		1.8007	1.8007	2.5198	2.5198
H6	1.1090	2.1803	2.6541	3.5481	1.8007		1.7944	2.5334	3.1056
H7	1.1090	2.1803	2.6541	3.5481	1.8007	1.7944		3.1056	2.5334
H8	2.1794	1.1186	2.1207	2.3531	2.5198	2.5334	3.1056		1.7980
H9	2.1794	1.1186	2.1207	2.3531	2.5198	3.1056	2.5334	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.498	C1	C2	H8	109.797
C1	C2	H9	109.797	C2	C1	H5	110.809
C2	C1	H6	110.427	C2	C1	H7	110.427
C2	O3	H4	107.140	O3	C2	H8	111.394
O3	C2	H9	111.394	H5	C1	H6	108.547
H5	C1	H7	108.547	H6	C1	H7	108.002
H8	C2	H9	106.967

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: BLYP/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	0.009
2	C	0.102
3	O	-0.243
4	H	0.129
5	H	0.001
6	H	0.015
7	H	0.015
8	H	-0.013
9	H	-0.013

	x	y	z	Total
	-0.113	1.385	0.000	1.390
CHELPG
AIM
ESP

	x	y	z
x	4.854	-0.215	0.000
y	-0.215	4.270	0.000
z	0.000	0.000	3.850

<r²>	55.086
(<r²>)^1/2	7.422

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)