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	hartrees
Energy at 0K	-30.883918
Energy at 298.15K	-30.890619
HF Energy	-30.883918
Nuclear repulsion energy	48.753125

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'	3892	3892	14.33	102.09	0.30	0.46
2	A'	3154	3154	60.11	58.55	0.75	0.86
3	A'	3083	3083	24.93	159.86	0.02	0.04
4	A'	3026	3026	105.24	117.93	0.11	0.20
5	A'	1541	1541	2.70	3.67	0.73	0.84
6	A'	1511	1511	3.28	20.99	0.74	0.85
7	A'	1476	1476	16.19	5.52	0.32	0.48
8	A'	1404	1404	1.12	0.90	0.08	0.14
9	A'	1288	1288	98.74	7.70	0.67	0.80
10	A'	1125	1125	40.29	9.75	0.57	0.73
11	A'	1054	1054	40.05	5.46	0.29	0.45
12	A'	913	913	7.92	8.26	0.36	0.53
13	A'	410	410	12.90	0.29	0.63	0.78
14	A"	3163	3163	62.70	41.97	0.75	0.86
15	A"	3058	3058	93.27	88.54	0.75	0.86
16	A"	1493	1493	6.03	14.60	0.75	0.86
17	A"	1302	1302	0.24	18.16	0.75	0.86
18	A"	1181	1181	6.20	1.35	0.75	0.86
19	A"	815	815	0.28	0.10	0.75	0.86
20	A"	336	336	141.90	4.38	0.75	0.86
21	A"	253	253	10.83	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.416	0.000
C2	0.000	0.562	0.000
O3	-1.206	-0.214	0.000
H4	-1.954	0.401	0.000
H5	2.136	0.134	0.000
H6	1.143	-1.059	0.894
H7	1.143	-1.059	-0.894
H8	0.047	1.211	0.895
H9	0.047	1.211	-0.895

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5337	2.3961	3.2403	1.1026	1.1014	1.1014	2.1764	2.1764
C2	1.5337		1.4340	1.9609	2.1788	2.1751	2.1751	1.1071	1.1071
O3	2.3961	1.4340		0.9681	3.3608	2.6513	2.6513	2.0982	2.0982
H4	3.2403	1.9609	0.9681		4.0994	3.5383	3.5383	2.3374	2.3374
H5	1.1026	2.1788	3.3608	4.0994		1.7918	1.7918	2.5152	2.5152
H6	1.1014	2.1751	2.6513	3.5383	1.7918		1.7870	2.5206	3.0909
H7	1.1014	2.1751	2.6513	3.5383	1.7918	1.7870		3.0909	2.5206
H8	2.1764	1.1071	2.0982	2.3374	2.5152	2.5206	3.0909		1.7909
H9	2.1764	1.1071	2.0982	2.3374	2.5152	3.0909	2.5206	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.636	C1	C2	H8	109.953
C1	C2	H9	109.953	C2	C1	H5	110.407
C2	C1	H6	110.187	C2	C1	H7	110.187
C2	O3	H4	107.857	O3	C2	H8	110.667
O3	C2	H9	110.667	H5	C1	H6	108.783
H5	C1	H7	108.783	H6	C1	H7	108.444
H8	C2	H9	107.972

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/CEP-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	-0.353
2	C	-0.205
3	O	-0.486
4	H	0.379
5	H	0.135
6	H	0.142
7	H	0.142
8	H	0.123
9	H	0.123

	x	y	z	Total
	0.120	1.783	0.000	1.787
CHELPG
AIM
ESP

	x	y	z
x	4.384	-0.246	0.000
y	-0.246	3.810	0.000
z	0.000	0.000	3.331

<r²>	47.818
(<r²>)^1/2	6.915

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)