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	hartrees
Energy at 0K	-154.993008
Energy at 298.15K	-154.999708
HF Energy	-154.993008
Nuclear repulsion energy	81.981514

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'	3828	3630	16.82	107.39	0.31	0.47
2	A'	3168	3004	26.87	60.98	0.75	0.86
3	A'	3086	2926	14.71	111.54	0.01	0.02
4	A'	3012	2856	73.12	110.36	0.12	0.21
5	A'	1566	1485	2.50	4.90	0.63	0.77
6	A'	1536	1456	3.30	25.22	0.75	0.86
7	A'	1491	1414	15.43	5.42	0.62	0.77
8	A'	1428	1354	1.73	1.03	0.67	0.80
9	A'	1301	1234	93.31	6.09	0.74	0.85
10	A'	1150	1091	33.92	5.75	0.61	0.76
11	A'	1061	1006	44.91	3.08	0.15	0.26
12	A'	928	880	7.80	5.49	0.41	0.58
13	A'	420	398	11.87	0.27	0.67	0.80
14	A"	3172	3008	29.03	49.97	0.75	0.86
15	A"	3041	2884	74.44	92.35	0.75	0.86
16	A"	1517	1438	5.58	17.12	0.75	0.86
17	A"	1319	1251	0.10	14.50	0.75	0.86
18	A"	1201	1139	5.38	2.66	0.75	0.86
19	A"	831	788	0.07	0.06	0.75	0.86
20	A"	306	290	108.38	4.02	0.75	0.86
21	A"	254	241	29.15	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	-0.413	0.000
C2	0.000	0.552	0.000
O3	-1.192	-0.209	0.000
H4	-1.937	0.404	0.000
H5	2.116	0.128	0.000
H6	1.128	-1.053	0.885
H7	1.128	-1.053	-0.885
H8	0.054	1.204	0.886
H9	0.054	1.204	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5132	2.3668	3.2082	1.0938	1.0932	1.0932	2.1523	2.1523
C2	1.5132		1.4148	1.9425	2.1584	2.1524	2.1524	1.1011	1.1011
O3	2.3668	1.4148		0.9645	3.3259	2.6231	2.6231	2.0823	2.0823
H4	3.2082	1.9425	0.9645		4.0626	3.5073	3.5073	2.3216	2.3216
H5	1.0938	2.1584	3.3259	4.0626		1.7763	1.7763	2.4886	2.4886
H6	1.0932	2.1524	2.6231	3.5073	1.7763		1.7707	2.4990	3.0631
H7	1.0932	2.1524	2.6231	3.5073	1.7763	1.7707		3.0631	2.4990
H8	2.1523	1.1011	2.0823	2.3216	2.4886	2.4990	3.0631		1.7721
H9	2.1523	1.1011	2.0823	2.3216	2.4886	3.0631	2.4990	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.822	C1	C2	H8	109.828
C1	C2	H9	109.828	C2	C1	H5	110.748
C2	C1	H6	110.307	C2	C1	H7	110.307
C2	O3	H4	107.962	O3	C2	H8	111.104
O3	C2	H9	111.104	H5	C1	H6	108.622
H5	C1	H7	108.622	H6	C1	H7	108.166
H8	C2	H9	107.159

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: mPW1PW91/6-31G*

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	-0.522
2	C	-0.080
3	O	-0.629
4	H	0.407
5	H	0.167
6	H	0.185
7	H	0.185
8	H	0.144
9	H	0.144

	x	y	z	Total
	-0.021	1.589	0.000	1.589
CHELPG
AIM
ESP

	x	y	z
x	4.289	-0.135	0.000
y	-0.135	3.823	0.000
z	0.000	0.000	3.515

<r²>	53.717
(<r²>)^1/2	7.329

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)