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	hartrees
Energy at 0K	-154.106009
Energy at 298.15K	-154.112607
HF Energy	-154.106009
Nuclear repulsion energy	80.124377

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'	3287	3265	8.92	148.10	0.32	0.48
2	A'	3053	3033	27.83	56.27	0.75	0.86
3	A'	2988	2969	13.51	99.87	0.01	0.02
4	A'	2886	2867	66.61	104.62	0.14	0.24
5	A'	1557	1547	1.95	4.03	0.63	0.77
6	A'	1536	1526	6.44	36.32	0.75	0.85
7	A'	1430	1421	8.34	4.29	0.72	0.84
8	A'	1418	1409	6.81	3.45	0.66	0.79
9	A'	1262	1254	62.22	12.86	0.74	0.85
10	A'	1078	1071	1.44	6.16	0.41	0.58
11	A'	956	950	51.23	2.55	0.20	0.33
12	A'	858	852	14.58	5.80	0.37	0.54
13	A'	386	383	12.66	0.30	0.75	0.86
14	A"	3058	3038	32.28	44.07	0.75	0.86
15	A"	2903	2884	86.24	90.21	0.75	0.86
16	A"	1515	1505	5.17	21.46	0.75	0.86
17	A"	1287	1279	1.96	15.56	0.75	0.86
18	A"	1143	1136	2.15	9.96	0.75	0.86
19	A"	843	837	0.24	0.09	0.75	0.86
20	A"	312	310	111.37	10.30	0.75	0.86
21	A"	232	231	15.80	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.190	-0.392	0.000
C2	0.000	0.588	0.000
O3	-1.209	-0.264	0.000
H4	-2.001	0.363	0.000
H5	2.145	0.157	0.000
H6	1.137	-1.033	0.893
H7	1.137	-1.033	-0.893
H8	0.056	1.241	0.896
H9	0.056	1.241	-0.896

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5412	2.4024	3.2789	1.1019	1.1010	1.1010	2.1805	2.1805
C2	1.5412		1.4789	2.0132	2.1882	2.1719	2.1719	1.1104	1.1104
O3	2.4024	1.4789		1.0104	3.3808	2.6255	2.6255	2.1605	2.1605
H4	3.2789	2.0132	1.0104		4.1513	3.5489	3.5489	2.4088	2.4088
H5	1.1019	2.1882	3.3808	4.1513		1.7975	1.7975	2.5187	2.5187
H6	1.1010	2.1719	2.6255	3.5489	1.7975		1.7870	2.5177	3.0889
H7	1.1010	2.1719	2.6255	3.5489	1.7975	1.7870		3.0889	2.5177
H8	2.1805	1.1104	2.1605	2.4088	2.5187	2.5177	3.0889		1.7923
H9	2.1805	1.1104	2.1605	2.4088	2.5187	3.0889	2.5177	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.383	C1	C2	H8	109.573
C1	C2	H9	109.573	C2	C1	H5	110.672
C2	C1	H6	109.448	C2	C1	H7	109.448
C2	O3	H4	106.428	O3	C2	H8	112.329
O3	C2	H9	112.329	H5	C1	H6	109.372
H5	C1	H7	109.372	H6	C1	H7	108.493
H8	C2	H9	107.622

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: BLYP/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	-0.522
2	C	-0.148
3	O	-0.502
4	H	0.313
5	H	0.168
6	H	0.191
7	H	0.191
8	H	0.155
9	H	0.155

	x	y	z	Total
	-0.100	1.578	0.000	1.581
CHELPG
AIM
ESP

	x	y	z
x	4.455	-0.134	0.000
y	-0.134	3.689	0.000
z	0.000	0.000	3.256

<r²>	55.392
(<r²>)^1/2	7.443

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)