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	hartrees
Energy at 0K	-154.990177
Energy at 298.15K	-154.996846
HF Energy	-154.990177
Nuclear repulsion energy	80.962471

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'	3636	3498	2.16	140.92	0.31	0.48
2	A'	3134	3015	32.21	60.75	0.75	0.85
3	A'	3056	2940	16.32	121.89	0.01	0.02
4	A'	2997	2883	63.61	110.66	0.14	0.24
5	A'	1570	1510	1.39	5.24	0.65	0.79
6	A'	1547	1488	6.06	31.21	0.75	0.86
7	A'	1468	1413	16.72	7.03	0.70	0.83
8	A'	1453	1398	0.39	0.98	0.31	0.47
9	A'	1274	1226	64.32	10.42	0.72	0.83
10	A'	1110	1068	3.75	6.53	0.46	0.63
11	A'	1031	992	68.66	2.76	0.28	0.43
12	A'	893	859	24.22	7.31	0.37	0.54
13	A'	414	398	15.18	0.40	0.70	0.83
14	A"	3145	3026	36.58	46.31	0.75	0.86
15	A"	3031	2915	71.70	95.45	0.75	0.86
16	A"	1529	1471	6.10	20.30	0.75	0.86
17	A"	1314	1264	0.70	16.37	0.75	0.86
18	A"	1187	1142	4.54	6.79	0.75	0.86
19	A"	850	818	0.45	0.00	0.75	0.86
20	A"	303	291	137.17	7.52	0.75	0.86
21	A"	241	232	35.10	1.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.187	-0.378	0.000
C2	0.000	0.571	0.000
O3	-1.203	-0.255	0.000
H4	-2.002	0.309	0.000
H5	2.129	0.182	0.000
H6	1.160	-1.019	0.886
H7	1.160	-1.019	-0.886
H8	0.025	1.219	0.889
H9	0.025	1.219	-0.889

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5198	2.3933	3.2623	1.0959	1.0944	1.0944	2.1659	2.1659
C2	1.5198		1.4591	2.0189	2.1645	2.1584	2.1584	1.1007	1.1007
O3	2.3933	1.4591		0.9781	3.3607	2.6365	2.6365	2.1147	2.1147
H4	3.2623	2.0189	0.9781		4.1331	3.5419	3.5419	2.3934	2.3934
H5	1.0959	2.1645	3.3607	4.1331		1.7802	1.7802	2.5085	2.5085
H6	1.0944	2.1584	2.6365	3.5419	1.7802		1.7729	2.5092	3.0740
H7	1.0944	2.1584	2.6365	3.5419	1.7802	1.7729		3.0740	2.5092
H8	2.1659	1.1007	2.1147	2.3934	2.5085	2.5092	3.0740		1.7787
H9	2.1659	1.1007	2.1147	2.3934	2.5085	3.0740	2.5092	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.897	C1	C2	H8	110.460
C1	C2	H9	110.460	C2	C1	H5	110.643
C2	C1	H6	110.247	C2	C1	H7	110.247
C2	O3	H4	110.307	O3	C2	H8	110.626
O3	C2	H9	110.626	H5	C1	H6	108.727
H5	C1	H7	108.727	H6	C1	H7	108.187
H8	C2	H9	107.795

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/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	-0.394
2	C	-0.025
3	O	-0.611
4	H	0.354
5	H	0.127
6	H	0.153
7	H	0.153
8	H	0.122
9	H	0.122

	x	y	z	Total
	0.050	1.881	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	4.420	-0.083	0.000
y	-0.083	3.751	0.000
z	0.000	0.000	3.366

<r²>	54.830
(<r²>)^1/2	7.405

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)