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	hartrees
Energy at 0K	-154.044445
Energy at 298.15K	-154.051232
HF Energy	-154.044445
Nuclear repulsion energy	81.573851

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'	4066	3659	24.52	116.55	0.31	0.48
2	A'	3294	2964	66.53	54.62	0.74	0.85
3	A'	3215	2894	42.90	259.87	0.03	0.06
4	A'	3202	2881	81.48	20.02	0.75	0.86
5	A'	1677	1509	2.59	6.41	0.74	0.85
6	A'	1650	1485	5.96	19.05	0.75	0.85
7	A'	1584	1425	20.31	3.47	0.32	0.48
8	A'	1560	1404	0.76	0.35	0.69	0.82
9	A'	1348	1213	94.47	12.06	0.43	0.60
10	A'	1188	1069	13.14	10.05	0.63	0.78
11	A'	1126	1013	96.11	4.90	0.43	0.60
12	A'	964	868	15.51	14.91	0.24	0.39
13	A'	439	395	18.27	0.47	0.59	0.75
14	A"	3313	2981	78.96	34.40	0.75	0.86
15	A"	3248	2923	69.75	86.59	0.75	0.86
16	A"	1630	1467	6.67	14.82	0.75	0.86
17	A"	1417	1275	0.06	17.16	0.75	0.86
18	A"	1286	1157	8.76	3.11	0.75	0.86
19	A"	905	814	0.37	0.22	0.75	0.86
20	A"	306	275	184.51	5.78	0.75	0.86
21	A"	251	226	43.97	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.186	-0.384	0.000
C2	0.000	0.567	0.000
O3	-1.198	-0.238	0.000
H4	-2.005	0.268	0.000
H5	2.119	0.170	0.000
H6	1.158	-1.018	0.877
H7	1.158	-1.018	-0.877
H8	0.019	1.203	0.880
H9	0.019	1.203	-0.880

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5206	2.3887	3.2575	1.0851	1.0826	1.0826	2.1577	2.1577
C2	1.5206		1.4433	2.0277	2.1558	2.1503	2.1503	1.0857	1.0857
O3	2.3887	1.4433		0.9526	3.3419	2.6324	2.6324	2.0808	2.0808
H4	3.2575	2.0277	0.9526		4.1255	3.5257	3.5257	2.3971	2.3971
H5	1.0851	2.1558	3.3419	4.1255		1.7621	1.7621	2.5002	2.5002
H6	1.0826	2.1503	2.6324	3.5257	1.7621		1.7543	2.4960	3.0525
H7	1.0826	2.1503	2.6324	3.5257	1.7621	1.7543		3.0525	2.4960
H8	2.1577	1.0857	2.0808	2.3971	2.5002	2.4960	3.0525		1.7602
H9	2.1577	1.0857	2.0808	2.3971	2.5002	3.0525	2.4960	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.369	C1	C2	H8	110.655
C1	C2	H9	110.655	C2	C1	H5	110.539
C2	C1	H6	110.249	C2	C1	H7	110.249
C2	O3	H4	114.057	O3	C2	H8	109.922
O3	C2	H9	109.922	H5	C1	H6	108.756
H5	C1	H7	108.756	H6	C1	H7	108.234
H8	C2	H9	108.318

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/LANL2DZ

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	-0.515
2	C	-0.066
3	O	-0.645
4	H	0.389
5	H	0.154
6	H	0.190
7	H	0.190
8	H	0.151
9	H	0.151

	x	y	z	Total
	0.157	2.184	0.000	2.190
CHELPG
AIM
ESP

	x	y	z
x	4.046	-0.076	0.000
y	-0.076	3.434	0.000
z	0.000	0.000	3.135

<r²>	54.531
(<r²>)^1/2	7.385

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)