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	hartrees
Energy at 0K	-153.954366
Energy at 298.15K	-153.961067
HF Energy	-153.853306
Nuclear repulsion energy	80.857336

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'	3496	3496	0.91	135.73	0.32	0.48
2	A'	3163	3163	23.58	52.91	0.75	0.86
3	A'	3092	3092	11.37	95.08	0.02	0.03
4	A'	3023	3023	53.86	95.21	0.15	0.26
5	A'	1618	1618	2.14	6.88	0.70	0.82
6	A'	1592	1592	5.81	30.90	0.75	0.86
7	A'	1488	1488	10.01	4.05	0.64	0.78
8	A'	1478	1478	6.62	2.28	0.68	0.81
9	A'	1302	1302	67.70	10.82	0.74	0.85
10	A'	1126	1126	0.85	6.50	0.43	0.61
11	A'	1009	1009	57.49	2.34	0.31	0.48
12	A'	901	901	9.76	8.03	0.31	0.47
13	A'	401	401	14.65	0.33	0.73	0.85
14	A"	3171	3171	26.72	40.85	0.75	0.86
15	A"	3049	3049	69.64	81.93	0.75	0.86
16	A"	1572	1572	5.02	21.17	0.75	0.86
17	A"	1345	1345	1.39	15.45	0.75	0.86
18	A"	1199	1199	3.82	7.90	0.75	0.86
19	A"	872	872	0.12	0.04	0.75	0.86
20	A"	315	315	129.14	8.98	0.75	0.86
21	A"	245	245	17.46	0.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	-0.387	0.000
C2	0.000	0.583	0.000
O3	-1.198	-0.261	0.000
H4	-1.990	0.337	0.000
H5	2.130	0.157	0.000
H6	1.128	-1.022	0.886
H7	1.128	-1.022	-0.886
H8	0.046	1.228	0.888
H9	0.046	1.228	-0.888

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5293	2.3833	3.2540	1.0927	1.0916	1.0916	2.1651	2.1651
C2	1.5293		1.4653	2.0054	2.1727	2.1532	2.1532	1.0983	1.0983
O3	2.3833	1.4653		0.9926	3.3542	2.6030	2.6030	2.1336	2.1336
H4	3.2540	2.0054	0.9926		4.1246	3.5154	3.5154	2.3935	2.3935
H5	1.0927	2.1727	3.3542	4.1246		1.7828	1.7828	2.5063	2.5063
H6	1.0916	2.1532	2.6030	3.5154	1.7828		1.7718	2.4973	3.0631
H7	1.0916	2.1532	2.6030	3.5154	1.7828	1.7718		3.0631	2.4973
H8	2.1651	1.0983	2.1336	2.3935	2.5063	2.4973	3.0631		1.7757
H9	2.1651	1.0983	2.1336	2.3935	2.5063	3.0631	2.4973	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.456	C1	C2	H8	109.884
C1	C2	H9	109.884	C2	C1	H5	110.820
C2	C1	H6	109.342	C2	C1	H7	109.342
C2	O3	H4	107.798	O3	C2	H8	111.865
O3	C2	H9	111.865	H5	C1	H6	109.403
H5	C1	H7	109.403	H6	C1	H7	108.492
H8	C2	H9	107.879

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B2PLYP/3-21G

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	-0.557
2	C	-0.137
3	O	-0.563
4	H	0.336
5	H	0.179
6	H	0.204
7	H	0.204
8	H	0.168
9	H	0.168

	x	y	z	Total
	-0.063	1.730	0.000	1.731
CHELPG
AIM
ESP

	x	y	z
x	4.190	-0.103	0.000
y	-0.103	3.510	0.000
z	0.000	0.000	3.148

<r²>	54.707
(<r²>)^1/2	7.396

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)